vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 18:23:45
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 0.927 0.526 0.107- 19 2.30 14 2.39 3 2.42
2 0.850 0.233 0.428- 4 2.33 13 2.38 20 2.43
3 0.138 0.448 0.194- 8 2.31 17 2.34 7 2.38 1 2.42
4 0.092 0.283 0.333- 18 2.28 2 2.33 7 2.34 8 2.65
5 0.819 0.331 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.955 0.421 0.517- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.63
7 0.082 0.333 0.138- 21 2.33 4 2.34 5 2.35 3 2.38
8 0.197 0.407 0.389- 3 2.31 6 2.34 22 2.38 4 2.65
9 0.830 0.545 0.527- 27 2.35 11 2.36 6 2.63
10 0.772 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.063 0.509 0.653- 16 2.35 9 2.36 25 2.41 6 2.42
12 0.013 0.205 0.759- 26 2.35 10 2.40 15 2.53
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.442 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.140 0.323 0.736- 29 2.33 16 2.38 13 2.40 26 2.49 12 2.53
16 0.099 0.434 0.820- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.423 0.463 0.121- 19 2.29 30 2.31 3 2.34 23 2.57
18 0.362 0.288 0.422- 4 2.28 29 2.32 20 2.34
19 0.690 0.482 0.208- 17 2.29 1 2.30 24 2.33
20 0.639 0.312 0.343- 18 2.34 23 2.34 2 2.43 24 2.44
21 0.325 0.316 0.011- 7 2.33 26 2.34 23 2.37 30 2.38
22 0.434 0.439 0.520- 24 2.36 8 2.38 25 2.43 29 2.43 27 2.53
23 0.562 0.345 0.142- 20 2.34 5 2.34 21 2.37 17 2.57
24 0.691 0.430 0.402- 19 2.33 22 2.36 6 2.39 20 2.44
25 0.317 0.553 0.549- 35 1.81 11 2.41 22 2.43 27 2.59
26 0.272 0.231 0.864- 21 2.34 12 2.35 28 2.40 15 2.49
27 0.600 0.518 0.662- 35 1.66 9 2.35 32 2.36 22 2.53 25 2.59
28 0.537 0.208 0.753- 10 2.37 26 2.40 31 2.51
29 0.396 0.329 0.621- 18 2.32 15 2.33 31 2.37 22 2.43
30 0.368 0.425 0.922- 32 2.31 17 2.31 16 2.34 21 2.38
31 0.667 0.325 0.725- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.51
32 0.629 0.434 0.817- 30 2.31 14 2.35 27 2.36 31 2.39
33 0.657 0.710 0.622- 34 0.77
34 0.682 0.725 0.559- 33 0.77
35 0.461 0.583 0.671- 27 1.66 25 1.81
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)
0.927287540 0.526375890 0.106903000
0.849933440 0.233250440 0.427750950
0.137760450 0.448112040 0.193613500
0.092352580 0.282667130 0.333221580
0.819274320 0.331133410 0.027004350
0.955067320 0.420548330 0.517242700
0.082312500 0.333027050 0.137643400
0.197483410 0.407341690 0.388791810
0.830151440 0.544992160 0.527222900
0.772052550 0.243040650 0.881329990
0.063132670 0.508624590 0.652880860
0.013366360 0.205274300 0.758552780
0.902551490 0.309562400 0.593719150
0.863861500 0.441928380 0.955216000
0.140096230 0.323365750 0.736496250
0.099140470 0.433891620 0.820024480
0.422639190 0.462591220 0.120743990
0.361765590 0.287962940 0.422375270
0.689861210 0.481683290 0.207890010
0.638727990 0.312272700 0.342763980
0.324744990 0.316267320 0.011091610
0.433607250 0.439073170 0.520042400
0.562454050 0.344550570 0.141794120
0.691105530 0.430295030 0.401565940
0.316691180 0.552881030 0.549319530
0.272312720 0.231327610 0.864061460
0.600072260 0.518049880 0.662439600
0.537282690 0.208029750 0.753297070
0.395528330 0.329435570 0.620887050
0.367548860 0.425403000 0.922025270
0.666523850 0.324539520 0.724995180
0.628885090 0.433963320 0.816973740
0.657306760 0.709934850 0.622270010
0.682069110 0.724513090 0.559052940
0.460509370 0.582762430 0.670689330
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)
0.92728754 0.52637589 0.10690300
0.84993344 0.23325044 0.42775095
0.13776045 0.44811204 0.19361350
0.09235258 0.28266713 0.33322158
0.81927432 0.33113341 0.02700435
0.95506732 0.42054833 0.51724270
0.08231250 0.33302705 0.13764340
0.19748341 0.40734169 0.38879181
0.83015144 0.54499216 0.52722290
0.77205255 0.24304065 0.88132999
0.06313267 0.50862459 0.65288086
0.01336636 0.20527430 0.75855278
0.90255149 0.30956240 0.59371915
0.86386150 0.44192838 0.95521600
0.14009623 0.32336575 0.73649625
0.09914047 0.43389162 0.82002448
0.42263919 0.46259122 0.12074399
0.36176559 0.28796294 0.42237527
0.68986121 0.48168329 0.20789001
0.63872799 0.31227270 0.34276398
0.32474499 0.31626732 0.01109161
0.43360725 0.43907317 0.52004240
0.56245405 0.34455057 0.14179412
0.69110553 0.43029503 0.40156594
0.31669118 0.55288103 0.54931953
0.27231272 0.23132761 0.86406146
0.60007226 0.51804988 0.66243960
0.53728269 0.20802975 0.75329707
0.39552833 0.32943557 0.62088705
0.36754886 0.42540300 0.92202527
0.66652385 0.32453952 0.72499518
0.62888509 0.43396332 0.81697374
0.65730676 0.70993485 0.62227001
0.68206911 0.72451309 0.55905294
0.46050937 0.58276243 0.67068933
position of ions in cartesian coordinates (Angst):
7.10589715 10.35018176 1.15853561
6.51312494 4.58642673 4.63564826
1.05567210 8.81127185 2.09823984
0.70770706 5.55811204 3.61120890
6.27818104 6.51110935 0.29265316
7.31877638 8.26928387 5.60549362
0.63076892 6.54834419 1.49167731
1.51333512 8.00960038 4.21343793
6.36153350 10.71623534 5.71365165
5.91631590 4.77893261 9.55120225
0.48379196 10.00113618 7.07543963
0.10242775 4.03632909 8.22063370
6.91634232 6.08695643 6.43428880
6.61985706 8.68968193 10.35192415
1.07357142 6.35837308 7.98160135
0.75972334 8.53165431 8.88681850
3.23872638 9.09597742 1.30853401
2.77224589 5.66224409 4.57739062
5.28647544 9.47138670 2.25295809
4.89463646 6.14024933 3.71462237
2.48855333 6.21879594 0.12020266
3.32277572 8.63353965 5.63583470
4.31014163 6.77493231 1.53665974
5.29601079 8.46093420 4.35187450
2.42683618 10.87135498 5.95311857
2.08675960 4.54861793 9.36405870
4.59841374 10.18646660 7.17903018
4.11725098 4.09050978 8.16367620
3.03097315 6.47772456 6.72871439
2.81656367 8.36474173 9.99222758
5.10763891 6.38145304 7.85696126
4.81920933 8.53306416 8.85375683
5.03700743 13.95951995 6.74370189
5.22676380 14.24617334 6.05860206
3.52892935 11.45891594 7.26843465
--------------------------------------------------------------------------------------------------------
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 254508. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. 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 1371
Maximum index for augmentation-charges 1477 (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) : 0.5978591E+03 (-0.3890759E+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 = 8932.34040768
-Hartree energ DENC = -12214.80841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26092932
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00143945
eigenvalues EBANDS = -196.86856706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.85912741 eV
energy without entropy = 597.86056687 energy(sigma->0) = 597.85960723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6874210E+03 (-0.6528095E+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 = 8932.34040768
-Hartree energ DENC = -12214.80841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26092932
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00062193
eigenvalues EBANDS = -884.29161977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56186391 eV
energy without entropy = -89.56248585 energy(sigma->0) = -89.56207122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.7300070E+02 (-0.7124446E+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 = 8932.34040768
-Hartree energ DENC = -12214.80841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26092932
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02528768
eigenvalues EBANDS = -957.26640924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.56256299 eV
energy without entropy = -162.53727531 energy(sigma->0) = -162.55413376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3097150E+01 (-0.3076009E+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 = 8932.34040768
-Hartree energ DENC = -12214.80841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26092932
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02855400
eigenvalues EBANDS = -960.36029285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.65971292 eV
energy without entropy = -165.63115893 energy(sigma->0) = -165.65019492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.1498110E+00 (-0.1497281E+00)
number of electron 135.9999967 magnetization 30.2838961
augmentation part -6.9926202 magnetization 27.1501976
Broyden mixing:
rms(total) = 0.25373E+01 rms(broyden)= 0.25371E+01
rms(prec ) = 0.26745E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12214.80841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26092932
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02863284
eigenvalues EBANDS = -960.51002500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.80952391 eV
energy without entropy = -165.78089107 energy(sigma->0) = -165.79997963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.1085507E+05 (-0.1037970E+05)
number of electron 136.0000002 magnetization 30.1565623
augmentation part -6.7309173 magnetization 25.0487147
Broyden mixing:
rms(total) = 0.10587E+02 rms(broyden)= 0.10426E+02
rms(prec ) = 0.11038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0185
0.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12323.19024947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.98675427
PAW double counting = 6210.74867765 -5651.78561613
entropy T*S EENTRO = 0.00517919
eigenvalues EBANDS = -11723.10234261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11020.88291027 eV
energy without entropy = -11020.88808945 energy(sigma->0) = -11020.88463666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.1090255E+05 (-0.7251726E+03)
number of electron 135.9999971 magnetization 27.8349284
augmentation part -6.9274111 magnetization 21.7032030
Broyden mixing:
rms(total) = 0.28361E+01 rms(broyden)= 0.24197E+01
rms(prec ) = 0.24493E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
0.4354 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12318.41450286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.00968233
PAW double counting = 6392.67081855 -5832.73393229
entropy T*S EENTRO = -0.00826984
eigenvalues EBANDS = -835.26792084
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.33529424 eV
energy without entropy = -118.32702440 energy(sigma->0) = -118.33253762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.1965040E+02 (-0.1014673E+02)
number of electron 135.9999970 magnetization 22.7425720
augmentation part -7.0388632 magnetization 19.7619567
Broyden mixing:
rms(total) = 0.15385E+01 rms(broyden)= 0.15098E+01
rms(prec ) = 0.15457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
1.2908 0.0365 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12350.03402085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.21115855
PAW double counting = 8961.95253827 -8401.78296986
entropy T*S EENTRO = -0.02185681
eigenvalues EBANDS = -817.31642339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.98569582 eV
energy without entropy = -137.96383902 energy(sigma->0) = -137.97841022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.3344332E+01 (-0.1710170E+01)
number of electron 135.9999969 magnetization 18.7833296
augmentation part -6.9918760 magnetization 16.4849475
Broyden mixing:
rms(total) = 0.92722E+00 rms(broyden)= 0.92530E+00
rms(prec ) = 0.95186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
1.8191 0.0365 0.7139 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12405.14349725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.81030383
PAW double counting = 12879.73871102 -12320.32426035
entropy T*S EENTRO = -0.02880140
eigenvalues EBANDS = -767.19007114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.33002757 eV
energy without entropy = -141.30122618 energy(sigma->0) = -141.32042711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.5337489E+01 (-0.2450032E+00)
number of electron 135.9999969 magnetization 15.1461447
augmentation part -6.9649389 magnetization 13.2324683
Broyden mixing:
rms(total) = 0.77546E+00 rms(broyden)= 0.77535E+00
rms(prec ) = 0.79546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
2.0023 0.0365 0.4496 0.7845 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12440.84818276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.64908057
PAW double counting = 14103.45410787 -13547.05513712
entropy T*S EENTRO = -0.02387541
eigenvalues EBANDS = -733.97354416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.66751678 eV
energy without entropy = -146.64364137 energy(sigma->0) = -146.65955831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.4207339E+01 (-0.1897445E+00)
number of electron 135.9999969 magnetization 8.0636928
augmentation part -6.9640917 magnetization 6.8840650
Broyden mixing:
rms(total) = 0.63760E+00 rms(broyden)= 0.63757E+00
rms(prec ) = 0.65447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.7806 1.7624 0.0365 0.8651 0.4577 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12464.24849494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.63211712
PAW double counting = 14101.71927102 -13544.40680697
entropy T*S EENTRO = -0.00570118
eigenvalues EBANDS = -713.72920161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.87485542 eV
energy without entropy = -150.86915424 energy(sigma->0) = -150.87295503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.1178093E+02 (-0.9227806E+00)
number of electron 135.9999969 magnetization 5.2554956
augmentation part -6.9226938 magnetization 5.0569022
Broyden mixing:
rms(total) = 0.44178E+00 rms(broyden)= 0.44160E+00
rms(prec ) = 0.46602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
3.0518 2.1295 0.0365 0.8305 0.8305 0.4538 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12492.95652759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.38922698
PAW double counting = 13386.36939418 -12828.54588449
entropy T*S EENTRO = 0.00444662
eigenvalues EBANDS = -692.56618109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.65578397 eV
energy without entropy = -162.66023059 energy(sigma->0) = -162.65726618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.3439105E+01 (-0.8485298E+00)
number of electron 135.9999970 magnetization 3.4794485
augmentation part -6.9028314 magnetization 3.5691254
Broyden mixing:
rms(total) = 0.33969E+00 rms(broyden)= 0.33951E+00
rms(prec ) = 0.36152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
4.1011 2.2300 0.0365 0.9097 0.9097 0.6135 0.4592 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12492.26654115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.88002353
PAW double counting = 12887.34359433 -12330.07250090
entropy T*S EENTRO = 0.02276770
eigenvalues EBANDS = -692.67038115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.09488932 eV
energy without entropy = -166.11765702 energy(sigma->0) = -166.10247856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.4902523E+01 (-0.3233816E+03)
number of electron 135.9999970 magnetization 3.4431703
augmentation part -6.9002763 magnetization 3.5494097
Broyden mixing:
rms(total) = 0.56493E+00 rms(broyden)= 0.56483E+00
rms(prec ) = 0.59412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
4.1157 2.2280 0.0365 0.9087 0.9087 0.6129 0.4591 0.3895 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12488.91174226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.86780224
PAW double counting = 12680.59972225 -12122.56144536
entropy T*S EENTRO = 0.02915756
eigenvalues EBANDS = -689.90845124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.19236590 eV
energy without entropy = -161.22152346 energy(sigma->0) = -161.20208509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.6392373E+01 (-0.7327413E+01)
number of electron 135.9999970 magnetization 3.3008703
augmentation part -6.8847243 magnetization 3.3841420
Broyden mixing:
rms(total) = 0.48118E+00 rms(broyden)= 0.48077E+00
rms(prec ) = 0.50899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
4.2507 2.2253 0.9058 0.9058 0.0365 0.6145 0.4551 0.4501 0.4501 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12489.50933791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.83501042
PAW double counting = 12666.22773216 -12108.46289600
entropy T*S EENTRO = 0.02817369
eigenvalues EBANDS = -695.46159592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.58473903 eV
energy without entropy = -167.61291272 energy(sigma->0) = -167.59413026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.2320768E+01 (-0.2140396E+02)
number of electron 135.9999973 magnetization 3.1446106
augmentation part -6.9013262 magnetization 3.2092145
Broyden mixing:
rms(total) = 0.82903E+00 rms(broyden)= 0.82888E+00
rms(prec ) = 0.90663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
4.2577 2.2239 0.9042 0.9042 0.0365 0.6143 0.4551 0.4558 0.4558 0.0180
0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12486.38946119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.34948598
PAW double counting = 12659.54108916 -12110.31161257
entropy T*S EENTRO = 0.02642160
eigenvalues EBANDS = -687.20911748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.26397109 eV
energy without entropy = -165.29039268 energy(sigma->0) = -165.27277829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.9415708E+04 (-0.8973747E+04)
number of electron 136.0000049 magnetization 3.1435754
augmentation part -6.6956314 magnetization 8.1643825
Broyden mixing:
rms(total) = 0.89645E+01 rms(broyden)= 0.87631E+01
rms(prec ) = 0.95882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
4.2564 2.2237 0.9046 0.9046 0.6144 0.4551 0.4562 0.4562 0.0365 0.0183
0.0038 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12486.46103144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.48184225
PAW double counting = 12677.08895367 -12095.53621298
entropy T*S EENTRO = -0.02466674
eigenvalues EBANDS = -10134.98510198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9580.97170633 eV
energy without entropy = -9580.94703960 energy(sigma->0) = -9580.96348409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.9387657E+04 (-0.7791617E+03)
number of electron 135.9999965 magnetization 3.1211453
augmentation part -6.6983740 magnetization 4.6737162
Broyden mixing:
rms(total) = 0.41104E+01 rms(broyden)= 0.37708E+01
rms(prec ) = 0.40103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
4.2561 2.2355 0.8986 0.8986 0.6116 0.4553 0.4782 0.4782 0.0365 0.0320
0.0320 0.0204 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8932.34040768
-Hartree energ DENC = -12487.99346401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.69182057
PAW double counting = 12644.89984607 -12087.90906007
entropy T*S EENTRO = 0.02608874
eigenvalues EBANDS = -726.07439055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.31460501 eV
energy without entropy = -193.34069375 energy(sigma->0) = -193.32330126
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----------------------------------------- Iteration 1( 19) ---------------------------------------
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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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