vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 04:00:07
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 0.924 0.528 0.105- 19 2.33 14 2.40 3 2.44
2 0.856 0.235 0.430- 4 2.35 13 2.38 20 2.43
3 0.134 0.450 0.197- 8 2.32 17 2.35 7 2.38 1 2.44
4 0.097 0.287 0.337- 18 2.31 2 2.35 7 2.35 8 2.51
5 0.823 0.332 0.027- 14 2.34 7 2.35 23 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.34 13 2.37 24 2.38 11 2.41 9 2.63
7 0.085 0.335 0.138- 21 2.33 5 2.35 4 2.35 3 2.38
8 0.199 0.405 0.389- 3 2.32 6 2.34 22 2.38 4 2.51
9 0.833 0.547 0.524- 11 2.35 27 2.36 6 2.63
10 0.775 0.244 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.060 0.510 0.654- 9 2.35 16 2.36 6 2.41 25 2.41
12 0.021 0.207 0.762- 26 2.35 10 2.40 15 2.51
13 0.904 0.311 0.596- 31 2.33 6 2.37 2 2.38 15 2.40
14 0.864 0.443 0.953- 16 2.32 5 2.34 32 2.36 1 2.40
15 0.144 0.325 0.737- 29 2.33 16 2.37 13 2.40 26 2.50 12 2.51
16 0.101 0.435 0.820- 14 2.32 30 2.33 11 2.36 15 2.37
17 0.416 0.470 0.120- 19 2.29 30 2.33 3 2.35 23 2.62
18 0.373 0.282 0.424- 4 2.31 29 2.33 20 2.36
19 0.689 0.477 0.205- 17 2.29 1 2.33 24 2.34
20 0.646 0.315 0.346- 24 2.35 18 2.36 23 2.37 2 2.43
21 0.331 0.321 0.014- 7 2.33 26 2.35 30 2.36 23 2.40
22 0.435 0.436 0.520- 24 2.36 8 2.38 29 2.41 25 2.46 27 2.51
23 0.570 0.352 0.145- 5 2.35 20 2.37 21 2.40 17 2.62
24 0.693 0.429 0.403- 19 2.34 20 2.35 22 2.36 6 2.38
25 0.312 0.551 0.542- 35 1.71 11 2.41 22 2.46 27 2.55
26 0.278 0.234 0.869- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.595 0.520 0.654- 35 1.66 9 2.36 32 2.37 22 2.51 25 2.55
28 0.539 0.209 0.756- 10 2.37 26 2.40 31 2.54
29 0.399 0.328 0.621- 15 2.33 18 2.33 31 2.37 22 2.41
30 0.369 0.429 0.922- 32 2.31 17 2.33 16 2.33 21 2.36
31 0.668 0.327 0.728- 13 2.33 29 2.37 32 2.41 10 2.47 28 2.54
32 0.628 0.439 0.814- 30 2.31 14 2.36 27 2.37 31 2.41
33 0.650 0.691 0.626- 34 0.70
34 0.640 0.698 0.564- 33 0.70
35 0.449 0.583 0.654- 27 1.66 25 1.71
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)
0.923554020 0.528009810 0.104839090
0.855854920 0.234514520 0.429772760
0.133757400 0.449973570 0.196706050
0.097285060 0.287472670 0.337105880
0.822539420 0.331983580 0.027096140
0.957409710 0.422115380 0.517990190
0.085068680 0.334945050 0.138265550
0.198772780 0.405467080 0.389431030
0.832614820 0.546882120 0.524329230
0.775085120 0.244267500 0.881492200
0.060455090 0.510298350 0.653639000
0.020680020 0.206945640 0.762015390
0.904011170 0.311498560 0.595660150
0.864419300 0.442547140 0.952944570
0.143822020 0.324503070 0.736732390
0.100683770 0.434725060 0.820033260
0.415727520 0.470083050 0.120211400
0.372583920 0.281654940 0.423711470
0.688894840 0.477052410 0.204645350
0.646253050 0.315265920 0.345805080
0.330966260 0.320953740 0.013859960
0.435135970 0.436364850 0.520409970
0.569940450 0.352233110 0.145160280
0.693469970 0.429102330 0.402518050
0.312314280 0.551365350 0.542422810
0.277808440 0.234356380 0.868826300
0.595190590 0.520194720 0.653595100
0.538766830 0.209241170 0.755541290
0.399091600 0.328107310 0.620643330
0.368863830 0.428912560 0.921692700
0.668123060 0.327128270 0.727587630
0.627869600 0.438885200 0.813683760
0.649612530 0.691065040 0.626209780
0.639583880 0.697985610 0.563552640
0.449250310 0.582571070 0.653762440
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)
0.92355402 0.52800981 0.10483909
0.85585492 0.23451452 0.42977276
0.13375740 0.44997357 0.19670605
0.09728506 0.28747267 0.33710588
0.82253942 0.33198358 0.02709614
0.95740971 0.42211538 0.51799019
0.08506868 0.33494505 0.13826555
0.19877278 0.40546708 0.38943103
0.83261482 0.54688212 0.52432923
0.77508512 0.24426750 0.88149220
0.06045509 0.51029835 0.65363900
0.02068002 0.20694564 0.76201539
0.90401117 0.31149856 0.59566015
0.86441930 0.44254714 0.95294457
0.14382202 0.32450307 0.73673239
0.10068377 0.43472506 0.82003326
0.41572752 0.47008305 0.12021140
0.37258392 0.28165494 0.42371147
0.68889484 0.47705241 0.20464535
0.64625305 0.31526592 0.34580508
0.33096626 0.32095374 0.01385996
0.43513597 0.43636485 0.52040997
0.56994045 0.35223311 0.14516028
0.69346997 0.42910233 0.40251805
0.31231428 0.55136535 0.54242281
0.27780844 0.23435638 0.86882630
0.59519059 0.52019472 0.65359510
0.53876683 0.20924117 0.75554129
0.39909160 0.32810731 0.62064333
0.36886383 0.42891256 0.92169270
0.66812306 0.32712827 0.72758763
0.62786960 0.43888520 0.81368376
0.64961253 0.69106504 0.62620978
0.63958388 0.69798561 0.56355264
0.44925031 0.58257107 0.65376244
position of ions in cartesian coordinates (Angst):
7.07728681 10.38230970 1.13616848
6.55850184 4.61128246 4.65755914
1.02499633 8.84787530 2.13175461
0.74550514 5.65260386 3.65330407
6.30320183 6.52782633 0.29364791
7.33672635 8.30009693 5.61359437
0.65188980 6.58605801 1.49841971
1.52321569 7.97273974 4.22036532
6.38041063 10.75339781 5.68229219
5.93955478 4.80305628 9.55296016
0.46327340 10.03404749 7.08365579
0.15847306 4.06919281 8.25815891
6.92752800 6.12502734 6.45532392
6.62413154 8.70184867 10.32730807
1.10212252 6.38073632 7.98416046
0.77154980 8.54804233 8.88691365
3.18576156 9.24329002 1.30276220
2.85514784 5.53820925 4.59187137
5.27907005 9.38032924 2.21779487
4.95230175 6.19910531 3.74757956
2.53622755 6.31094548 0.15020399
3.33449045 8.58028568 5.63981815
4.36751066 6.92599487 1.57313970
5.31412973 8.43748203 4.36219276
2.39329556 10.84155201 5.87837702
2.12887386 4.60817294 9.41569651
4.56100501 10.22864080 7.08318003
4.12862409 4.11433005 8.18799740
3.05827884 6.45160685 6.72607313
2.82664042 8.43375056 9.98862343
5.11989382 6.43235589 7.88505632
4.81142753 8.62984358 8.81810246
4.97804578 13.58848099 6.78639820
4.90119523 13.72456085 6.10736648
3.44265005 11.45515321 7.08499354
--------------------------------------------------------------------------------------------------------
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 254504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. 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 1362
Maximum index for augmentation-charges 1465 (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) : 0.6014946E+03 (-0.3893016E+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 = 9041.63983853
-Hartree energ DENC = -12319.49705932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93515651
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00559169
eigenvalues EBANDS = -198.16547708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.49462215 eV
energy without entropy = 601.50021383 energy(sigma->0) = 601.49648604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6896583E+03 (-0.6551198E+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 = 9041.63983853
-Hartree energ DENC = -12319.49705932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93515651
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00261727
eigenvalues EBANDS = -887.82678196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16370832 eV
energy without entropy = -88.16109105 energy(sigma->0) = -88.16283590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7377434E+02 (-0.7202941E+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 = 9041.63983853
-Hartree energ DENC = -12319.49705932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93515651
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01814520
eigenvalues EBANDS = -961.58559867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.93805297 eV
energy without entropy = -161.91990776 energy(sigma->0) = -161.93200456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3045514E+01 (-0.3026488E+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 = 9041.63983853
-Hartree energ DENC = -12319.49705932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93515651
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01950075
eigenvalues EBANDS = -964.62975701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.98356685 eV
energy without entropy = -164.96406610 energy(sigma->0) = -164.97706660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.1492116E+00 (-0.1491196E+00)
number of electron 135.9999976 magnetization 30.3244994
augmentation part -6.9877070 magnetization 26.9062098
Broyden mixing:
rms(total) = 0.25393E+01 rms(broyden)= 0.25391E+01
rms(prec ) = 0.26752E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12319.49705932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93515651
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01954677
eigenvalues EBANDS = -964.77892257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.13277843 eV
energy without entropy = -165.11323166 energy(sigma->0) = -165.12626284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2694968E+02 (-0.5706306E+01)
number of electron 135.9999979 magnetization 24.7932659
augmentation part -7.0278076 magnetization 21.0437597
Broyden mixing:
rms(total) = 0.15916E+01 rms(broyden)= 0.15916E+01
rms(prec ) = 0.16760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12425.89495935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.93972505
PAW double counting = 6220.48768778 -5661.01356363
entropy T*S EENTRO = -0.00595976
eigenvalues EBANDS = -847.54420093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.18309473 eV
energy without entropy = -138.17713496 energy(sigma->0) = -138.18110814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.7959053E+03 (-0.7560587E+03)
number of electron 135.9999998 magnetization 24.5869042
augmentation part -6.9748311 magnetization 21.6478943
Broyden mixing:
rms(total) = 0.60554E+01 rms(broyden)= 0.59496E+01
rms(prec ) = 0.62737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
1.0272 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12520.06883849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.53497450
PAW double counting = 10091.70505370 -9533.47435855
entropy T*S EENTRO = -0.02966709
eigenvalues EBANDS = -1553.41322209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.08838079 eV
energy without entropy = -934.05871370 energy(sigma->0) = -934.07849176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.8086588E+03 (-0.3079409E+03)
number of electron 135.9999985 magnetization 21.4288459
augmentation part -7.0344199 magnetization 17.1167664
Broyden mixing:
rms(total) = 0.14756E+01 rms(broyden)= 0.11550E+01
rms(prec ) = 0.12022E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
1.4071 0.6895 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12517.76832198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.33689149
PAW double counting = 10192.47277945 -9633.98962301
entropy T*S EENTRO = 0.00152637
eigenvalues EBANDS = -753.53671584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.42962027 eV
energy without entropy = -125.43114664 energy(sigma->0) = -125.43012906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.1642619E+02 (-0.3893226E+01)
number of electron 135.9999985 magnetization 17.9585628
augmentation part -7.0001524 magnetization 14.8891422
Broyden mixing:
rms(total) = 0.88576E+00 rms(broyden)= 0.86721E+00
rms(prec ) = 0.90327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
1.8395 0.7289 0.7289 0.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12535.03003921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.91852816
PAW double counting = 11934.36217968 -11375.60322699
entropy T*S EENTRO = -0.01866779
eigenvalues EBANDS = -747.37515099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.85580722 eV
energy without entropy = -141.83713943 energy(sigma->0) = -141.84958463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.4031069E+01 (-0.1357334E+01)
number of electron 135.9999985 magnetization 14.3974998
augmentation part -6.9503017 magnetization 12.1549565
Broyden mixing:
rms(total) = 0.69126E+00 rms(broyden)= 0.69033E+00
rms(prec ) = 0.71721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.2421 0.0554 0.9097 0.9097 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12556.00701965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.10954384
PAW double counting = 13028.08119855 -12470.54169543
entropy T*S EENTRO = -0.02177774
eigenvalues EBANDS = -728.01566422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.88687610 eV
energy without entropy = -145.86509836 energy(sigma->0) = -145.87961685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.3918397E+01 (-0.2031279E+00)
number of electron 135.9999985 magnetization 10.0590344
augmentation part -6.9297414 magnetization 8.4602876
Broyden mixing:
rms(total) = 0.54050E+00 rms(broyden)= 0.54045E+00
rms(prec ) = 0.56069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
2.6519 0.0554 0.9616 0.9616 1.0143 0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12575.50150658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.46492678
PAW double counting = 13579.56477903 -13021.71559349
entropy T*S EENTRO = -0.01944204
eigenvalues EBANDS = -711.39620971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.80527333 eV
energy without entropy = -149.78583129 energy(sigma->0) = -149.79879265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.7030318E+01 (-0.3298969E+00)
number of electron 135.9999984 magnetization 6.4315979
augmentation part -6.9207548 magnetization 5.6318057
Broyden mixing:
rms(total) = 0.44326E+00 rms(broyden)= 0.44326E+00
rms(prec ) = 0.45952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
3.1807 1.7754 0.0554 0.9772 0.9772 0.7101 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12587.69286467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.92217668
PAW double counting = 13704.53480922 -13146.61304043
entropy T*S EENTRO = 0.00071899
eigenvalues EBANDS = -702.87066389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.83559124 eV
energy without entropy = -156.83631023 energy(sigma->0) = -156.83583090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.9633844E+01 (-0.5538518E+00)
number of electron 135.9999982 magnetization 4.7306857
augmentation part -6.9031850 magnetization 4.5498909
Broyden mixing:
rms(total) = 0.41582E+00 rms(broyden)= 0.41575E+00
rms(prec ) = 0.44115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
3.3894 2.0048 0.0554 1.0067 1.0067 0.7063 0.6782 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12585.68215047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.97459576
PAW double counting = 13446.07527287 -12888.80166716
entropy T*S EENTRO = 0.00230766
eigenvalues EBANDS = -709.81622876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.46943539 eV
energy without entropy = -166.47174305 energy(sigma->0) = -166.47020461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.7762419E+00 (-0.6603756E+00)
number of electron 135.9999983 magnetization 2.0428196
augmentation part -6.8877022 magnetization 2.0687084
Broyden mixing:
rms(total) = 0.30300E+00 rms(broyden)= 0.30290E+00
rms(prec ) = 0.31706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
4.7961 2.4285 0.0554 1.0107 1.0107 0.8593 0.8593 0.5547 0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12579.65964074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.16760634
PAW double counting = 13242.09389185 -12685.06857507
entropy T*S EENTRO = 0.02003878
eigenvalues EBANDS = -714.19141200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.24567730 eV
energy without entropy = -167.26571607 energy(sigma->0) = -167.25235689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.3948281E+05 (-0.3729498E+05)
number of electron 136.0000007 magnetization 1.9896598
augmentation part -6.4387110 magnetization 0.8242121
Broyden mixing:
rms(total) = 0.13031E+02 rms(broyden)= 0.12921E+02
rms(prec ) = 0.13578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
4.9016 2.3968 0.0554 1.0166 1.0166 0.8557 0.8557 0.5676 0.5676 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12569.95950612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.88003569
PAW double counting = 13088.54443701 -12450.77758814
entropy T*S EENTRO = -0.00246091
eigenvalues EBANDS = -40284.70667371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39650.05420133 eV
energy without entropy = -39650.05174042 energy(sigma->0) = -39650.05338103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.3952325E+05 (-0.1322601E+04)
number of electron 135.9999985 magnetization 2.0497462
augmentation part -6.6022371 magnetization -0.4335407
Broyden mixing:
rms(total) = 0.20418E+01 rms(broyden)= 0.15327E+01
rms(prec ) = 0.15649E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
4.9201 2.3456 1.0273 1.0273 0.0554 0.8537 0.8537 0.5648 0.5648 0.0075
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12570.52772026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.19274227
PAW double counting = 13012.74659532 -12455.41339935
entropy T*S EENTRO = 0.00380953
eigenvalues EBANDS = -684.14793113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.80376192 eV
energy without entropy = -126.80757145 energy(sigma->0) = -126.80503176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.1026265E+04 (-0.8530310E+03)
number of electron 136.0000003 magnetization 1.7795459
augmentation part -6.7838033 magnetization 1.3389681
Broyden mixing:
rms(total) = 0.86864E+01 rms(broyden)= 0.85632E+01
rms(prec ) = 0.92937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
5.1413 2.3771 0.9817 0.9817 1.0346 0.8177 0.5876 0.5876 0.0554 0.0177
0.0177 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12570.19262800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.58010960
PAW double counting = 13195.61070729 -12628.19044448
entropy T*S EENTRO = -0.00295306
eigenvalues EBANDS = -1717.44116880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1153.06897042 eV
energy without entropy = -1153.06601736 energy(sigma->0) = -1153.06798607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) : 0.9964049E+03 (-0.1723948E+04)
number of electron 135.9999980 magnetization 2.4963035
augmentation part -6.8334271 magnetization 0.9648894
Broyden mixing:
rms(total) = 0.15506E+01 rms(broyden)= 0.61154E+00
rms(prec ) = 0.65646E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
5.0986 2.3809 1.0816 0.9703 0.9703 0.8064 0.5880 0.5880 0.0554 0.0230
0.0230 0.0112 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12570.02261282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.96228182
PAW double counting = 13126.77036107 -12569.52150168
entropy T*S EENTRO = -0.01167958
eigenvalues EBANDS = -714.64401391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.66410250 eV
energy without entropy = -156.65242293 energy(sigma->0) = -156.66020931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1317396E+02 (-0.7085506E+01)
number of electron 135.9999982 magnetization 1.6048228
augmentation part -6.8872430 magnetization 1.5946037
Broyden mixing:
rms(total) = 0.46319E+00 rms(broyden)= 0.36472E+00
rms(prec ) = 0.37273E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
5.0298 2.5111 1.8216 0.8530 0.8530 0.7871 0.6015 0.3952 0.3952 0.3222
0.0554 0.0210 0.0210 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9041.63983853
-Hartree energ DENC = -12564.84505438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.99840805
PAW double counting = 13190.25823976 -12632.96094362
entropy T*S EENTRO = 0.03253117
eigenvalues EBANDS = -729.05205544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.83806432 eV
energy without entropy = -169.87059550 energy(sigma->0) = -169.84890805
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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