vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 12:18:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.929 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.195- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.095 0.283 0.333- 18 2.28 2 2.34 7 2.35 8 2.64
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.333 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 2.63 4 2.64
9 0.832 0.545 0.521- 27 2.36 11 2.36 6 2.61
10 0.772 0.244 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.42
12 0.015 0.205 0.762- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.422 0.462 0.121- 19 2.29 30 2.33 3 2.35 23 2.51
18 0.365 0.291 0.421- 4 2.28 29 2.33 20 2.35 8 2.63
19 0.689 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.644 0.313 0.342- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.326 0.318 0.010- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.438 0.521- 24 2.37 8 2.38 29 2.44 27 2.47 25 2.50
23 0.563 0.347 0.142- 5 2.34 20 2.35 21 2.38 17 2.51
24 0.693 0.429 0.401- 19 2.34 22 2.37 6 2.40 20 2.40
25 0.319 0.555 0.551- 35 1.73 11 2.42 22 2.50 27 2.55
26 0.275 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.600 0.517 0.655- 35 1.69 32 2.35 9 2.36 22 2.47 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.655 0.700 0.628-
34 0.662 0.712 0.558-
35 0.453 0.580 0.672- 27 1.69 25 1.73
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)
0.929419750 0.527998300 0.108025160
0.851555620 0.232999360 0.428292370
0.136078850 0.448106330 0.195322230
0.094553780 0.282769330 0.333232410
0.818362470 0.333178590 0.026415210
0.957041630 0.421527670 0.518238780
0.081905430 0.333437280 0.137096640
0.198626250 0.406943660 0.390013600
0.831853810 0.545156340 0.521024310
0.771750400 0.243979050 0.882630010
0.061636220 0.510791250 0.652521920
0.014866100 0.205472030 0.762206660
0.902450910 0.310349410 0.593194650
0.864400030 0.444017700 0.954865880
0.138660880 0.323402840 0.736925040
0.098687890 0.434703840 0.818843420
0.422056980 0.461642370 0.121484450
0.364580040 0.291159800 0.421344760
0.689168130 0.483280680 0.208373610
0.643657340 0.313130560 0.341701840
0.325774500 0.317801330 0.010454620
0.434807730 0.437873860 0.520878740
0.562533100 0.347026960 0.141951780
0.692954700 0.429215000 0.400658640
0.319230550 0.555359280 0.550822710
0.274978090 0.231663640 0.865600450
0.599896120 0.516522200 0.654770620
0.538129450 0.209346590 0.751794880
0.397245260 0.328236170 0.623764750
0.368376730 0.426815850 0.919996610
0.670188540 0.326261700 0.727715390
0.630728380 0.436545720 0.814537380
0.654642020 0.699827450 0.627545810
0.661916400 0.712071880 0.557672430
0.452746180 0.580058090 0.671974470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92941975 0.52799830 0.10802516
0.85155562 0.23299936 0.42829237
0.13607885 0.44810633 0.19532223
0.09455378 0.28276933 0.33323241
0.81836247 0.33317859 0.02641521
0.95704163 0.42152767 0.51823878
0.08190543 0.33343728 0.13709664
0.19862625 0.40694366 0.39001360
0.83185381 0.54515634 0.52102431
0.77175040 0.24397905 0.88263001
0.06163622 0.51079125 0.65252192
0.01486610 0.20547203 0.76220666
0.90245091 0.31034941 0.59319465
0.86440003 0.44401770 0.95486588
0.13866088 0.32340284 0.73692504
0.09868789 0.43470384 0.81884342
0.42205698 0.46164237 0.12148445
0.36458004 0.29115980 0.42134476
0.68916813 0.48328068 0.20837361
0.64365734 0.31313056 0.34170184
0.32577450 0.31780133 0.01045462
0.43480773 0.43787386 0.52087874
0.56253310 0.34702696 0.14195178
0.69295470 0.42921500 0.40065864
0.31923055 0.55535928 0.55082271
0.27497809 0.23166364 0.86560045
0.59989612 0.51652220 0.65477062
0.53812945 0.20934659 0.75179488
0.39724526 0.32823617 0.62376475
0.36837673 0.42681585 0.91999661
0.67018854 0.32626170 0.72771539
0.63072838 0.43654572 0.81453738
0.65464202 0.69982745 0.62754581
0.66191640 0.71207188 0.55767243
0.45274618 0.58005809 0.67197447
position of ions in cartesian coordinates (Angst):
7.12223649 10.38208337 1.17069675
6.52555587 4.58148972 4.64151577
1.04278584 8.81115958 2.11675779
0.72457507 5.56012161 3.61132627
6.27119344 6.55132393 0.28626850
7.33390571 8.28854073 5.61628840
0.62764950 6.55641058 1.48575193
1.52209282 8.00177388 4.22667879
6.37457893 10.71946363 5.64647591
5.91400049 4.79738446 9.56529090
0.47232452 10.04373943 7.07154970
0.11392041 4.04021707 8.26023175
6.91557157 6.10243148 6.42860465
6.62398387 8.73076444 10.34812981
1.06257219 6.35910238 7.98624826
0.75625517 8.54762508 8.87401904
3.23426484 9.07732009 1.31655857
2.79381330 5.72510426 4.56622271
5.28116430 9.50279634 2.25819899
4.93241056 6.15711751 3.70311168
2.49644257 6.24895933 0.11329944
3.33197512 8.60995750 5.64489833
4.31074740 6.82362582 1.53836835
5.31018116 8.43969747 4.34204185
2.44629563 10.92008506 5.96940892
2.10718460 4.55522532 9.38073713
4.59706396 10.15642767 7.09591945
4.12373979 4.11640293 8.14739658
3.04413015 6.45414063 6.75990077
2.82290772 8.39252274 9.97024246
5.13572180 6.41531643 7.88644089
4.83333465 8.58384215 8.82735337
5.01658726 13.76077713 6.80087710
5.07233156 14.00154058 6.04364112
3.46943925 11.40574023 7.28236204
--------------------------------------------------------------------------------------------------------
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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 4143 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6085599E+03 (-0.3898627E+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 = 8990.75504867
-Hartree energ DENC = -12272.98624718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18975853
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00127822
eigenvalues EBANDS = -186.47846685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.55992254 eV
energy without entropy = 608.55864432 energy(sigma->0) = 608.55949647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6961874E+03 (-0.6607902E+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 = 8990.75504867
-Hartree energ DENC = -12272.98624718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18975853
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02732067
eigenvalues EBANDS = -882.63729697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.62750646 eV
energy without entropy = -87.60018580 energy(sigma->0) = -87.61839958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7526046E+02 (-0.7351769E+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 = 8990.75504867
-Hartree energ DENC = -12272.98624718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18975853
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02457558
eigenvalues EBANDS = -957.90050538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.88796979 eV
energy without entropy = -162.86339421 energy(sigma->0) = -162.87977793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3027420E+01 (-0.3005536E+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 = 8990.75504867
-Hartree energ DENC = -12272.98624718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18975853
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02652990
eigenvalues EBANDS = -960.92597137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.91539010 eV
energy without entropy = -165.88886020 energy(sigma->0) = -165.90654680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1411752E+00 (-0.1410971E+00)
number of electron 135.9999974 magnetization 30.2943582
augmentation part -6.9921716 magnetization 27.0860272
Broyden mixing:
rms(total) = 0.25332E+01 rms(broyden)= 0.25330E+01
rms(prec ) = 0.26714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12272.98624718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18975853
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02667243
eigenvalues EBANDS = -961.06700406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.05656531 eV
energy without entropy = -166.02989289 energy(sigma->0) = -166.04767450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2747443E+04 (-0.2536648E+04)
number of electron 135.9999998 magnetization 30.0857516
augmentation part -6.9274242 magnetization 27.7649851
Broyden mixing:
rms(total) = 0.86390E+01 rms(broyden)= 0.84883E+01
rms(prec ) = 0.89971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0282
0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12381.03128397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.07354567
PAW double counting = 6199.94277868 -5640.59087379
entropy T*S EENTRO = -0.03110643
eigenvalues EBANDS = -3616.55808818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2913.49928299 eV
energy without entropy = -2913.46817656 energy(sigma->0) = -2913.48891418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2790634E+04 (-0.5846420E+03)
number of electron 135.9999982 magnetization 26.9488521
augmentation part -7.0003899 magnetization 22.0944553
Broyden mixing:
rms(total) = 0.24826E+01 rms(broyden)= 0.21160E+01
rms(prec ) = 0.21519E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3097
0.5635 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12375.72516278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.45481653
PAW double counting = 6418.71930615 -5858.59609114
entropy T*S EENTRO = -0.00239850
eigenvalues EBANDS = -839.64935600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86568242 eV
energy without entropy = -122.86328393 energy(sigma->0) = -122.86488293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1410504E+02 (-0.7695451E+01)
number of electron 135.9999980 magnetization 22.2292790
augmentation part -7.0494019 magnetization 19.6783446
Broyden mixing:
rms(total) = 0.14598E+01 rms(broyden)= 0.14373E+01
rms(prec ) = 0.14665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
1.3111 0.0543 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12413.96522246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.40572274
PAW double counting = 9334.45277311 -8774.06145449
entropy T*S EENTRO = -0.03596171
eigenvalues EBANDS = -811.79797198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.97072389 eV
energy without entropy = -136.93476218 energy(sigma->0) = -136.95873666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.5383142E+01 (-0.1671236E+01)
number of electron 135.9999979 magnetization 18.4028509
augmentation part -6.9885046 magnetization 16.0553120
Broyden mixing:
rms(total) = 0.85038E+00 rms(broyden)= 0.84857E+00
rms(prec ) = 0.86868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7794
1.8364 0.0542 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12460.54672244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.30683610
PAW double counting = 12595.12234904 -12037.02125647
entropy T*S EENTRO = -0.02926230
eigenvalues EBANDS = -770.41497349
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.35386540 eV
energy without entropy = -142.32460309 energy(sigma->0) = -142.34411130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.6457450E+00 (-0.5185401E+00)
number of electron 135.9999978 magnetization 15.4690060
augmentation part -6.9682451 magnetization 13.4984016
Broyden mixing:
rms(total) = 0.68577E+00 rms(broyden)= 0.68568E+00
rms(prec ) = 0.69658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
2.0184 0.0542 0.7488 0.7037 0.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12493.47839408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.67265386
PAW double counting = 13714.68190809 -13157.20502635
entropy T*S EENTRO = -0.02377797
eigenvalues EBANDS = -737.14450262
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.99961043 eV
energy without entropy = -142.97583246 energy(sigma->0) = -142.99168444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.5414752E+03 (-0.4265410E+03)
number of electron 135.9999981 magnetization 15.1183417
augmentation part -6.8345633 magnetization 15.2198424
Broyden mixing:
rms(total) = 0.66059E+01 rms(broyden)= 0.65353E+01
rms(prec ) = 0.68134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.0313 0.0542 0.7386 0.7386 0.5081 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12509.54317274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.55593978
PAW double counting = 13791.31452730 -13233.65332399
entropy T*S EENTRO = 0.00991475
eigenvalues EBANDS = -1260.88968758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -684.47484567 eV
energy without entropy = -684.48476042 energy(sigma->0) = -684.47815059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.2374427E+06 (-0.1687420E+06)
number of electron 135.9999964 magnetization 15.0603634
augmentation part -6.9659154 magnetization 34.0939241
Broyden mixing:
rms(total) = 0.10138E+02 rms(broyden)= 0.98984E+01
rms(prec ) = 0.10614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.0526 0.7448 0.7448 0.5065 0.0542 0.0131 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12511.47524898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.36082205
PAW double counting = 13851.48480397 -13258.89984798
entropy T*S EENTRO = 0.00991328
eigenvalues EBANDS = -238739.74273563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238127.14110102 eV
energy without entropy = -238127.15101430 energy(sigma->0) = -238127.14440545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2214204E+06 (-0.1313130E+04)
number of electron 135.9999958 magnetization 15.3107253
augmentation part -7.0021908 magnetization 21.8063519
Broyden mixing:
rms(total) = 0.99000E+01 rms(broyden)= 0.98785E+01
rms(prec ) = 0.10597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
2.0428 0.8351 0.6775 0.5016 0.0542 0.0190 0.0128 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12513.49039616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.65971075
PAW double counting = 13849.84297508 -13296.82425973
entropy T*S EENTRO = -0.00966583
eigenvalues EBANDS = -17284.40201617
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16706.70023720 eV
energy without entropy = -16706.69057137 energy(sigma->0) = -16706.69701526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1657643E+05 (-0.1503827E+04)
number of electron 135.9999982 magnetization 12.1531543
augmentation part -6.8763083 magnetization 11.7705619
Broyden mixing:
rms(total) = 0.27726E+01 rms(broyden)= 0.84022E+00
rms(prec ) = 0.85238E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
2.4589 0.8512 0.8512 0.4602 0.3214 0.0542 0.0283 0.0166 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12515.86783212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.02813025
PAW double counting = 13860.45185136 -13303.11118704
entropy T*S EENTRO = -0.00337806
eigenvalues EBANDS = -710.55462098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.27046072 eV
energy without entropy = -130.26708266 energy(sigma->0) = -130.26933470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2104614E+02 (-0.9576938E+01)
number of electron 135.9999981 magnetization 10.0100548
augmentation part -6.9611282 magnetization 9.2528649
Broyden mixing:
rms(total) = 0.77414E+00 rms(broyden)= 0.56639E+00
rms(prec ) = 0.57447E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.7294 1.2988 0.6618 0.6618 0.4093 0.3607 0.0542 0.0279 0.0167 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12524.50031331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.99341636
PAW double counting = 14978.84094933 -14420.78984322
entropy T*S EENTRO = 0.01736834
eigenvalues EBANDS = -712.73418254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.31660139 eV
energy without entropy = -151.33396974 energy(sigma->0) = -151.32239084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.8577294E+03 (-0.7066491E+03)
number of electron 135.9999980 magnetization 10.0466208
augmentation part -6.7799092 magnetization 10.0828536
Broyden mixing:
rms(total) = 0.65317E+01 rms(broyden)= 0.64551E+01
rms(prec ) = 0.67455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
2.7181 1.3035 0.6478 0.6478 0.3869 0.3869 0.0542 0.0727 0.0279 0.0167
0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12524.31429413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.63776847
PAW double counting = 14587.03427444 -14028.76878642
entropy T*S EENTRO = 0.00284624
eigenvalues EBANDS = -1565.20510508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1009.04599705 eV
energy without entropy = -1009.04884329 energy(sigma->0) = -1009.04694580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.8537789E+03 (-0.3596673E+03)
number of electron 135.9999980 magnetization 8.6072023
augmentation part -6.8933088 magnetization 7.9973923
Broyden mixing:
rms(total) = 0.11440E+01 rms(broyden)= 0.74601E+00
rms(prec ) = 0.75240E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.8664 1.3986 0.7239 0.7239 0.4141 0.4141 0.3995 0.0542 0.0975 0.0279
0.0167 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12523.57264642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.85609622
PAW double counting = 14593.87257500 -14035.80783331
entropy T*S EENTRO = -0.00075706
eigenvalues EBANDS = -714.74512885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.26705049 eV
energy without entropy = -155.26629344 energy(sigma->0) = -155.26679814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.9318258E+01 (-0.2081578E+01)
number of electron 135.9999980 magnetization 6.9005431
augmentation part -6.9306795 magnetization 6.5828722
Broyden mixing:
rms(total) = 0.55698E+00 rms(broyden)= 0.52962E+00
rms(prec ) = 0.53838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
3.3029 2.3246 0.8169 0.8169 0.6022 0.4300 0.4300 0.3293 0.0542 0.0962
0.0279 0.0167 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12524.26683268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.90031200
PAW double counting = 14755.77207049 -14197.64004894
entropy T*S EENTRO = -0.00599970
eigenvalues EBANDS = -718.38702188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.58530834 eV
energy without entropy = -164.57930864 energy(sigma->0) = -164.58330844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1450056E+05 (-0.1346400E+05)
number of electron 135.9999995 magnetization 7.0143573
augmentation part -6.6905133 magnetization -7.1897646
Broyden mixing:
rms(total) = 0.72510E+01 rms(broyden)= 0.70996E+01
rms(prec ) = 0.73960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
3.3796 2.2974 0.8296 0.8296 0.5732 0.4281 0.4281 0.3221 0.0542 0.0967
0.0279 0.0167 0.0167 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8990.75504867
-Hartree energ DENC = -12521.04820560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.63635492
PAW double counting = 14323.56009650 -13766.19059483
entropy T*S EENTRO = -0.00259394
eigenvalues EBANDS = -15218.66576307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14665.14057950 eV
energy without entropy = -14665.13798556 energy(sigma->0) = -14665.13971485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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