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 18:03:47
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.930 0.529 0.109- 19 2.31 14 2.39 3 2.42
2 0.853 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.449 0.195- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.096 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.65
5 0.818 0.335 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.958 0.422 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.61 4 2.65
9 0.831 0.545 0.518- 27 2.36 11 2.37 6 2.61
10 0.772 0.245 0.884- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.059 0.512 0.652- 16 2.36 9 2.37 25 2.41 6 2.42
12 0.015 0.206 0.764- 26 2.34 10 2.40 15 2.52
13 0.903 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.446 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.324 0.737- 29 2.34 16 2.39 13 2.40 26 2.51 12 2.52
16 0.098 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.422 0.462 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.366 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.61
19 0.689 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.645 0.313 0.340- 23 2.34 18 2.35 24 2.42 2 2.43
21 0.326 0.319 0.010- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.436 0.437 0.521- 24 2.38 8 2.38 29 2.45 27 2.47 25 2.49
23 0.562 0.348 0.142- 5 2.34 20 2.34 21 2.37 17 2.50
24 0.694 0.430 0.400- 19 2.34 22 2.38 6 2.40 20 2.42
25 0.318 0.554 0.551- 35 1.76 11 2.41 22 2.49 27 2.55
26 0.276 0.232 0.866- 21 2.34 12 2.34 28 2.41 15 2.51
27 0.601 0.516 0.654- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.55
28 0.539 0.210 0.751- 10 2.39 26 2.41 31 2.52
29 0.399 0.327 0.625- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.369 0.428 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.673 0.327 0.728- 13 2.32 32 2.38 29 2.38 10 2.45 28 2.52
32 0.633 0.437 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.644 0.693 0.625- 34 0.72
34 0.655 0.704 0.562- 33 0.72
35 0.454 0.579 0.674- 27 1.68 25 1.76
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.930245080 0.529076950 0.109070640
0.852784670 0.233097280 0.428014240
0.136358500 0.448620440 0.195292980
0.096193710 0.282464050 0.332524110
0.817867590 0.334655200 0.026118920
0.958002030 0.421861630 0.518078570
0.081845810 0.333945050 0.136736040
0.198949960 0.407172990 0.389611050
0.830618110 0.544947750 0.518056360
0.771937120 0.244912640 0.883612730
0.059476690 0.511710280 0.652008900
0.014914020 0.205815280 0.763929250
0.902964330 0.310741460 0.592586520
0.865566690 0.445504940 0.955354560
0.138111350 0.323872830 0.736900500
0.098379290 0.435589790 0.818022980
0.422435460 0.461625410 0.121575250
0.365681410 0.292703300 0.421146860
0.689189970 0.484833810 0.208891340
0.645201360 0.312737780 0.340186460
0.326342120 0.318865410 0.009887790
0.435632170 0.437146790 0.520801990
0.562418600 0.347554750 0.141805700
0.693654740 0.429660410 0.400055880
0.317806560 0.554169390 0.551155670
0.275851990 0.232464260 0.865755760
0.600924120 0.516254930 0.654072280
0.538911290 0.210477200 0.751357940
0.398639360 0.327401360 0.625168710
0.369097910 0.427966330 0.919005430
0.672827800 0.327120950 0.728495900
0.632856860 0.437240090 0.814876790
0.644270080 0.692881230 0.625271080
0.655012760 0.704476170 0.562331480
0.454490850 0.579104000 0.674131530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93024508 0.52907695 0.10907064
0.85278467 0.23309728 0.42801424
0.13635850 0.44862044 0.19529298
0.09619371 0.28246405 0.33252411
0.81786759 0.33465520 0.02611892
0.95800203 0.42186163 0.51807857
0.08184581 0.33394505 0.13673604
0.19894996 0.40717299 0.38961105
0.83061811 0.54494775 0.51805636
0.77193712 0.24491264 0.88361273
0.05947669 0.51171028 0.65200890
0.01491402 0.20581528 0.76392925
0.90296433 0.31074146 0.59258652
0.86556669 0.44550494 0.95535456
0.13811135 0.32387283 0.73690050
0.09837929 0.43558979 0.81802298
0.42243546 0.46162541 0.12157525
0.36568141 0.29270330 0.42114686
0.68918997 0.48483381 0.20889134
0.64520136 0.31273778 0.34018646
0.32634212 0.31886541 0.00988779
0.43563217 0.43714679 0.52080199
0.56241860 0.34755475 0.14180570
0.69365474 0.42966041 0.40005588
0.31780656 0.55416939 0.55115567
0.27585199 0.23246426 0.86575576
0.60092412 0.51625493 0.65407228
0.53891129 0.21047720 0.75135794
0.39863936 0.32740136 0.62516871
0.36909791 0.42796633 0.91900543
0.67282780 0.32712095 0.72849590
0.63285686 0.43724009 0.81487679
0.64427008 0.69288123 0.62527108
0.65501276 0.70447617 0.56233148
0.45449085 0.57910400 0.67413153
position of ions in cartesian coordinates (Angst):
7.12856107 10.40329298 1.18202688
6.53497420 4.58341513 4.63850160
1.04492882 8.82126857 2.11644080
0.73714202 5.55411886 3.60365024
6.26740113 6.58035866 0.28305753
7.34126536 8.29510742 5.61455216
0.62719263 6.56639491 1.48184402
1.52457344 8.00628322 4.22231625
6.36510964 10.71536210 5.61431147
5.91543134 4.81574173 9.57594089
0.45577582 10.06181041 7.06598997
0.11428763 4.04696643 8.27889990
6.91950596 6.11014040 6.42201419
6.63292410 8.76000819 10.35342576
1.05836109 6.36834384 7.98598231
0.75389034 8.56504560 8.86512772
3.23716517 9.07698660 1.31754259
2.80225321 5.75545426 4.56407802
5.28133166 9.53333569 2.26380976
4.94424254 6.14939424 3.68668912
2.50079230 6.26988244 0.10715655
3.33829288 8.59566105 5.64406657
4.30986997 6.83400380 1.53678524
5.31554564 8.44845561 4.33550959
2.43538345 10.89668813 5.97301730
2.11388138 4.57096799 9.38242027
4.60494162 10.15117231 7.08835136
4.12973111 4.13863423 8.14266135
3.05481328 6.43772568 6.77511585
2.82843419 8.41514474 9.95950079
5.15594671 6.43221195 7.89489948
4.84964540 8.59749561 8.83103164
4.93710605 13.62419291 6.77622526
5.01942828 13.85218538 6.09413245
3.48280883 11.38697986 7.30573866
--------------------------------------------------------------------------------------------------------
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 254503. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1469 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5991478E+03 (-0.3891490E+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 = 9028.18470698
-Hartree energ DENC = -12309.51272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10874812
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01016002
eigenvalues EBANDS = -196.86332458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.14782224 eV
energy without entropy = 599.15798226 energy(sigma->0) = 599.15120892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6880561E+03 (-0.6536168E+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 = 9028.18470698
-Hartree energ DENC = -12309.51272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10874812
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00426134
eigenvalues EBANDS = -884.92535753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90831203 eV
energy without entropy = -88.90405069 energy(sigma->0) = -88.90689158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7335076E+02 (-0.7158012E+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 = 9028.18470698
-Hartree energ DENC = -12309.51272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10874812
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02510440
eigenvalues EBANDS = -958.25527947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.25907702 eV
energy without entropy = -162.23397262 energy(sigma->0) = -162.25070888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3035204E+01 (-0.3016392E+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 = 9028.18470698
-Hartree energ DENC = -12309.51272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10874812
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02649968
eigenvalues EBANDS = -961.28908848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.29428131 eV
energy without entropy = -165.26778164 energy(sigma->0) = -165.28544809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.1541794E+00 (-0.1541011E+00)
number of electron 136.0000013 magnetization 30.3001816
augmentation part -6.9892482 magnetization 27.0526717
Broyden mixing:
rms(total) = 0.25306E+01 rms(broyden)= 0.25304E+01
rms(prec ) = 0.26672E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12309.51272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10874812
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02654281
eigenvalues EBANDS = -961.44322479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.44846075 eV
energy without entropy = -165.42191794 energy(sigma->0) = -165.43961315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.2941248E+03 (-0.2507436E+03)
number of electron 136.0000044 magnetization 29.6130526
augmentation part -7.1264167 magnetization 25.5553296
Broyden mixing:
rms(total) = 0.46079E+01 rms(broyden)= 0.45654E+01
rms(prec ) = 0.47005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1233
0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12416.40766080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.95572511
PAW double counting = 6201.45003047 -5641.01522018
entropy T*S EENTRO = 0.00215422
eigenvalues EBANDS = -1165.91936360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.57329033 eV
energy without entropy = -459.57544456 energy(sigma->0) = -459.57400841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1164197E+04 (-0.1640569E+04)
number of electron 136.0000015 magnetization 29.4998630
augmentation part -7.0810340 magnetization 25.2324741
Broyden mixing:
rms(total) = 0.83106E+01 rms(broyden)= 0.81826E+01
rms(prec ) = 0.84557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0708
0.1054 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12415.51489190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.00086428
PAW double counting = 6750.20050736 -6190.48672148
entropy T*S EENTRO = -0.00084249
eigenvalues EBANDS = -2333.24017143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1623.77048956 eV
energy without entropy = -1623.76964707 energy(sigma->0) = -1623.77020873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.1483712E+04 (-0.4656636E+03)
number of electron 136.0000004 magnetization 26.0417378
augmentation part -7.0257409 magnetization 22.4045281
Broyden mixing:
rms(total) = 0.20992E+01 rms(broyden)= 0.18477E+01
rms(prec ) = 0.18994E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
0.7302 0.1571 0.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12414.04488793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.78272391
PAW double counting = 6822.29263139 -6262.12480069
entropy T*S EENTRO = -0.01179131
eigenvalues EBANDS = -854.65948655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05856433 eV
energy without entropy = -140.04677302 energy(sigma->0) = -140.05463390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) : 0.9887667E+00 (-0.9798145E+01)
number of electron 136.0000007 magnetization 20.9973546
augmentation part -7.0395631 magnetization 18.3546360
Broyden mixing:
rms(total) = 0.12891E+01 rms(broyden)= 0.12740E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.4891 0.4974 0.1522 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12447.76482407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.67966901
PAW double counting = 9344.09222906 -8785.03689072
entropy T*S EENTRO = -0.02248160
eigenvalues EBANDS = -817.93065601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.06979767 eV
energy without entropy = -139.04731607 energy(sigma->0) = -139.06230380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.2636260E+01 (-0.1403208E+01)
number of electron 136.0000006 magnetization 16.5990880
augmentation part -7.0009859 magnetization 14.3161789
Broyden mixing:
rms(total) = 0.78840E+00 rms(broyden)= 0.78730E+00
rms(prec ) = 0.79915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
1.8920 0.7564 0.6123 0.1506 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12497.10657213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.98468004
PAW double counting = 12293.18355197 -11734.76539285
entropy T*S EENTRO = -0.02482923
eigenvalues EBANDS = -772.28063021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.70605781 eV
energy without entropy = -141.68122858 energy(sigma->0) = -141.69778140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.2763915E+00 (-0.1147248E+02)
number of electron 136.0000009 magnetization 15.7758465
augmentation part -7.0258910 magnetization 14.6499740
Broyden mixing:
rms(total) = 0.98486E+00 rms(broyden)= 0.98456E+00
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.0107 0.6966 0.6966 0.0473 0.1507 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12527.74072848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.04811488
PAW double counting = 13501.24127018 -12943.22850813
entropy T*S EENTRO = 0.00509499
eigenvalues EBANDS = -738.93117462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.42966626 eV
energy without entropy = -141.43476125 energy(sigma->0) = -141.43136459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.5339039E+01 (-0.2435773E+01)
number of electron 136.0000007 magnetization 11.8973463
augmentation part -6.9751099 magnetization 10.3613795
Broyden mixing:
rms(total) = 0.60162E+00 rms(broyden)= 0.60156E+00
rms(prec ) = 0.60716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.3844 1.2147 0.6796 0.5798 0.0473 0.1507 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12534.94764989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.31774520
PAW double counting = 13663.65888461 -13105.97768352
entropy T*S EENTRO = -0.01876284
eigenvalues EBANDS = -736.43824277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.76870494 eV
energy without entropy = -146.74994210 energy(sigma->0) = -146.76245066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8023996E+01 (-0.4479057E+00)
number of electron 136.0000006 magnetization 7.7288434
augmentation part -6.9417679 magnetization 6.8928944
Broyden mixing:
rms(total) = 0.50488E+00 rms(broyden)= 0.50484E+00
rms(prec ) = 0.51008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
2.6832 1.3414 0.8892 0.5583 0.5583 0.0473 0.1507 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12547.96909860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.89538172
PAW double counting = 13778.84902363 -13221.04753830
entropy T*S EENTRO = 0.00822170
eigenvalues EBANDS = -728.01042260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.79270121 eV
energy without entropy = -154.80092291 energy(sigma->0) = -154.79544178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.6502801E+01 (-0.3643740E+00)
number of electron 136.0000006 magnetization 3.0753086
augmentation part -6.9127294 magnetization 2.7734326
Broyden mixing:
rms(total) = 0.41435E+00 rms(broyden)= 0.41434E+00
rms(prec ) = 0.42371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
4.0541 2.0517 1.0917 0.7343 0.5830 0.5830 0.0473 0.1507 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12558.43163601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.45865999
PAW double counting = 13666.12701725 -13108.22081966
entropy T*S EENTRO = -0.00329632
eigenvalues EBANDS = -720.58060201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.29550207 eV
energy without entropy = -161.29220574 energy(sigma->0) = -161.29440329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.7419334E+01 (-0.6304561E+00)
number of electron 136.0000007 magnetization 1.6378545
augmentation part -6.8880604 magnetization 1.7087586
Broyden mixing:
rms(total) = 0.28305E+00 rms(broyden)= 0.28304E+00
rms(prec ) = 0.29754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
5.2032 2.3371 1.1249 1.1249 0.6300 0.6300 0.5832 0.0473 0.1507 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12563.00801177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.94957984
PAW double counting = 13309.66655004 -12751.56587234
entropy T*S EENTRO = 0.02581720
eigenvalues EBANDS = -719.15623389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.71483592 eV
energy without entropy = -168.74065313 energy(sigma->0) = -168.72344166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.3452456E+01 (-0.3025048E+00)
number of electron 136.0000006 magnetization 1.1979016
augmentation part -6.8940862 magnetization 1.1708234
Broyden mixing:
rms(total) = 0.19430E+00 rms(broyden)= 0.19430E+00
rms(prec ) = 0.21201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
5.8222 2.5071 1.3095 1.3095 0.7147 0.7147 0.5728 0.5728 0.0473 0.1507
0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12554.30391959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.44738499
PAW double counting = 13052.16733560 -12493.94711442
entropy T*S EENTRO = 0.02421528
eigenvalues EBANDS = -728.93291873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16729218 eV
energy without entropy = -172.19150746 energy(sigma->0) = -172.17536394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.1021510E+01 (-0.5984513E-01)
number of electron 136.0000006 magnetization 0.8041177
augmentation part -6.8997341 magnetization 0.7543029
Broyden mixing:
rms(total) = 0.14435E+00 rms(broyden)= 0.14435E+00
rms(prec ) = 0.16259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
6.0971 2.7192 1.5259 1.5259 0.0473 0.1507 0.8255 0.8255 0.6387 0.5937
0.5937 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12544.58541356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.45504970
PAW double counting = 12915.92104227 -12357.63661646
entropy T*S EENTRO = 0.02547847
eigenvalues EBANDS = -738.73073824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18880255 eV
energy without entropy = -173.21428102 energy(sigma->0) = -173.19729537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6396743E+00 (-0.2782337E-01)
number of electron 136.0000006 magnetization 0.4761882
augmentation part -6.9014464 magnetization 0.4427069
Broyden mixing:
rms(total) = 0.10341E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.11673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
6.4478 2.9570 2.1527 1.1668 1.1668 0.0473 0.1507 0.7910 0.7910 0.2627
0.5875 0.5875 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12531.56522206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24481876
PAW double counting = 12810.00392028 -12251.67591249
entropy T*S EENTRO = 0.02570076
eigenvalues EBANDS = -751.64463920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82847680 eV
energy without entropy = -173.85417756 energy(sigma->0) = -173.83704372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.1524279E+00 (-0.6378102E-02)
number of electron 136.0000006 magnetization 0.2091567
augmentation part -6.9059021 magnetization 0.1902550
Broyden mixing:
rms(total) = 0.95218E-01 rms(broyden)= 0.95216E-01
rms(prec ) = 0.10377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
6.7601 2.7114 2.7114 1.2845 1.2845 0.8999 0.8999 0.0473 0.1507 0.2627
0.5931 0.5931 0.6599 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12525.18697386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46403409
PAW double counting = 12830.14035650 -12271.91204889
entropy T*S EENTRO = 0.02513201
eigenvalues EBANDS = -757.85583106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98090472 eV
energy without entropy = -174.00603672 energy(sigma->0) = -173.98928205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1419288E+00 (-0.4724029E-02)
number of electron 136.0000006 magnetization 0.1335444
augmentation part -6.9128226 magnetization 0.1252193
Broyden mixing:
rms(total) = 0.87556E-01 rms(broyden)= 0.87551E-01
rms(prec ) = 0.94782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
6.8832 2.7776 2.7776 1.2946 1.2946 0.0473 0.1507 0.2627 0.9431 0.8539
0.8539 0.5935 0.5935 0.6798 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9028.18470698
-Hartree energ DENC = -12521.74484672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57418905
PAW double counting = 12830.74281807 -12272.46586466
entropy T*S EENTRO = 0.02483895
eigenvalues EBANDS = -761.37808478
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12283351 eV
energy without entropy = -174.14767246 energy(sigma->0) = -174.13111316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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