vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 17:29:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.928 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.195- 8 2.31 17 2.34 7 2.38 1 2.42
4 0.095 0.283 0.333- 18 2.28 2 2.34 7 2.35 8 2.63
5 0.819 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.62
7 0.083 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.198 0.407 0.389- 3 2.31 6 2.33 22 2.39 4 2.63 18 2.66
9 0.831 0.545 0.522- 11 2.36 27 2.36 6 2.62
10 0.772 0.244 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.510 0.653- 16 2.35 9 2.36 6 2.41 25 2.42
12 0.015 0.206 0.762- 26 2.34 10 2.40 15 2.52
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.140 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.099 0.435 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.421 0.463 0.121- 19 2.29 30 2.32 3 2.34 23 2.53
18 0.365 0.289 0.422- 4 2.28 29 2.32 20 2.35 8 2.66
19 0.689 0.482 0.208- 17 2.29 1 2.31 24 2.34
20 0.643 0.313 0.343- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.326 0.318 0.011- 7 2.34 26 2.34 30 2.38 23 2.38
22 0.435 0.438 0.521- 24 2.37 8 2.39 29 2.44 25 2.46 27 2.50
23 0.563 0.347 0.142- 5 2.34 20 2.35 21 2.38 17 2.53
24 0.692 0.430 0.401- 19 2.34 22 2.37 6 2.39 20 2.40
25 0.318 0.553 0.550- 35 1.75 11 2.42 22 2.46 27 2.55
26 0.275 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.50
27 0.599 0.518 0.657- 35 1.68 32 2.36 9 2.36 22 2.50 25 2.55
28 0.538 0.209 0.753- 10 2.38 26 2.40 31 2.52
29 0.397 0.328 0.623- 18 2.32 15 2.33 31 2.37 22 2.44
30 0.368 0.427 0.921- 32 2.32 17 2.32 16 2.34 21 2.38
31 0.669 0.326 0.727- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.52
32 0.630 0.436 0.815- 30 2.32 14 2.35 27 2.36 31 2.39
33 0.654 0.699 0.624- 34 0.73
34 0.664 0.711 0.561- 33 0.73
35 0.454 0.581 0.669- 27 1.68 25 1.75
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)
0.927678570 0.527659180 0.107677870
0.852400650 0.233230490 0.428435600
0.136095440 0.448451640 0.194649990
0.094956260 0.283303150 0.333413880
0.819176080 0.332848570 0.026586160
0.956373100 0.421410450 0.517805860
0.082531210 0.333622310 0.137162320
0.198124180 0.406883200 0.389427170
0.830966690 0.545409980 0.522322130
0.772269550 0.244000930 0.882348680
0.060822010 0.510224800 0.652726710
0.015412030 0.205660410 0.761837950
0.902737600 0.310385050 0.593641150
0.864570460 0.443583460 0.954588780
0.139682010 0.323670650 0.736731430
0.099391860 0.434694160 0.819039750
0.421300960 0.463074190 0.120982570
0.365013670 0.289416950 0.422108370
0.688726160 0.482261260 0.207895680
0.643139940 0.313255570 0.342621100
0.326164220 0.318188300 0.010802030
0.435037110 0.437830280 0.520736320
0.563341720 0.347268540 0.142337300
0.692433410 0.429624210 0.401057470
0.318015640 0.553422070 0.549941440
0.274729770 0.232232650 0.865804210
0.599228280 0.517720660 0.656948460
0.537887750 0.209369380 0.752540510
0.397325600 0.328437510 0.622987820
0.368319830 0.427028010 0.920516880
0.669318940 0.326166770 0.727213740
0.630221110 0.436385770 0.815119290
0.654227890 0.699186220 0.623858680
0.663942780 0.711373060 0.560947490
0.453897740 0.581392300 0.669077370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92767857 0.52765918 0.10767787
0.85240065 0.23323049 0.42843560
0.13609544 0.44845164 0.19464999
0.09495626 0.28330315 0.33341388
0.81917608 0.33284857 0.02658616
0.95637310 0.42141045 0.51780586
0.08253121 0.33362231 0.13716232
0.19812418 0.40688320 0.38942717
0.83096669 0.54540998 0.52232213
0.77226955 0.24400093 0.88234868
0.06082201 0.51022480 0.65272671
0.01541203 0.20566041 0.76183795
0.90273760 0.31038505 0.59364115
0.86457046 0.44358346 0.95458878
0.13968201 0.32367065 0.73673143
0.09939186 0.43469416 0.81903975
0.42130096 0.46307419 0.12098257
0.36501367 0.28941695 0.42210837
0.68872616 0.48226126 0.20789568
0.64313994 0.31325557 0.34262110
0.32616422 0.31818830 0.01080203
0.43503711 0.43783028 0.52073632
0.56334172 0.34726854 0.14233730
0.69243341 0.42962421 0.40105747
0.31801564 0.55342207 0.54994144
0.27472977 0.23223265 0.86580421
0.59922828 0.51772066 0.65694846
0.53788775 0.20936938 0.75254051
0.39732560 0.32843751 0.62298782
0.36831983 0.42702801 0.92051688
0.66931894 0.32616677 0.72721374
0.63022111 0.43638577 0.81511929
0.65422789 0.69918622 0.62385868
0.66394278 0.71137306 0.56094749
0.45389774 0.58139230 0.66907737
position of ions in cartesian coordinates (Angst):
7.10889365 10.37541522 1.16693307
6.53203142 4.58603445 4.64306799
1.04291297 8.81794944 2.10947255
0.72765932 5.57061817 3.61329291
6.27742822 6.54483472 0.28812113
7.32878270 8.28623582 5.61159673
0.63244492 6.56004884 1.48646372
1.51824540 8.00058505 4.22032349
6.36778084 10.72445098 5.66054073
5.91797879 4.79781469 9.56224206
0.46608514 10.03260126 7.07376907
0.11810393 4.04392121 8.25623594
6.91776850 6.10313228 6.43344349
6.62528989 8.72222593 10.34512680
1.07039721 6.36436836 7.98415006
0.76164976 8.54743474 8.87614672
3.22847139 9.10547411 1.31111957
2.79713625 5.69083443 4.57449815
5.27777744 9.48275138 2.25301954
4.92844567 6.15957560 3.71307394
2.49942903 6.25656836 0.11706441
3.33373288 8.60910058 5.64335489
4.31694393 6.82837603 1.54254633
5.30618646 8.44774380 4.34636408
2.43698565 10.88199350 5.95985837
2.10528170 4.56641382 9.38294533
4.59194623 10.17999311 7.11952127
4.12188762 4.11685106 8.15547717
3.04474581 6.45809960 6.75148098
2.82247169 8.39669446 9.97588076
5.12905797 6.41344982 7.88100438
4.82944739 8.58069703 8.83365968
5.01341374 13.74816856 6.76091872
5.08785992 13.98779962 6.07913380
3.47826377 11.43197493 7.25096542
--------------------------------------------------------------------------------------------------------
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 655269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 4141 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6097490E+03 (-0.3899519E+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 = 8994.75176621
-Hartree energ DENC = -12275.13919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.09287505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00128811
eigenvalues EBANDS = -187.23000568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.74904534 eV
energy without entropy = 609.74775724 energy(sigma->0) = 609.74861597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6964462E+03 (-0.6609652E+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 = 8994.75176621
-Hartree energ DENC = -12275.13919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.09287505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02640542
eigenvalues EBANDS = -883.64853628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.69717879 eV
energy without entropy = -86.67077336 energy(sigma->0) = -86.68837698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7561066E+02 (-0.7383173E+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 = 8994.75176621
-Hartree energ DENC = -12275.13919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.09287505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02465508
eigenvalues EBANDS = -959.26094541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.30783758 eV
energy without entropy = -162.28318250 energy(sigma->0) = -162.29961922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3049367E+01 (-0.3027823E+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 = 8994.75176621
-Hartree energ DENC = -12275.13919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.09287505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02736271
eigenvalues EBANDS = -962.30760447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.35720427 eV
energy without entropy = -165.32984156 energy(sigma->0) = -165.34808337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1354037E+00 (-0.1353308E+00)
number of electron 136.0000003 magnetization 30.2928396
augmentation part -6.9898898 magnetization 27.0972431
Broyden mixing:
rms(total) = 0.25351E+01 rms(broyden)= 0.25349E+01
rms(prec ) = 0.26723E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12275.13919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.09287505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02748790
eigenvalues EBANDS = -962.44288300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.49260799 eV
energy without entropy = -165.46512008 energy(sigma->0) = -165.48344535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1175261E+03 (-0.1127442E+03)
number of electron 136.0000017 magnetization 29.2763614
augmentation part -7.1001536 magnetization 25.5467455
Broyden mixing:
rms(total) = 0.37406E+01 rms(broyden)= 0.37154E+01
rms(prec ) = 0.38054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1836
0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12382.67143759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.85475234
PAW double counting = 6206.22101823 -5645.70059649
entropy T*S EENTRO = -0.00784494
eigenvalues EBANDS = -989.84463791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.01869714 eV
energy without entropy = -283.01085220 energy(sigma->0) = -283.01608216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1160858E+03 (-0.1430567E+03)
number of electron 135.9999993 magnetization 27.3827571
augmentation part -7.0599538 magnetization 22.2175902
Broyden mixing:
rms(total) = 0.24664E+01 rms(broyden)= 0.24427E+01
rms(prec ) = 0.25015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
0.2996 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12386.38718493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.32434846
PAW double counting = 6985.18949712 -6425.48297354
entropy T*S EENTRO = 0.00714529
eigenvalues EBANDS = -871.77459828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.93290890 eV
energy without entropy = -166.94005419 energy(sigma->0) = -166.93529066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.5427209E+03 (-0.5010519E+03)
number of electron 136.0000032 magnetization 27.2918850
augmentation part -6.9335233 magnetization 21.7262849
Broyden mixing:
rms(total) = 0.78006E+01 rms(broyden)= 0.77106E+01
rms(prec ) = 0.79688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
0.4998 0.2301 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12403.14308736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.03688093
PAW double counting = 8269.74548380 -7710.34458118
entropy T*S EENTRO = -0.02952182
eigenvalues EBANDS = -1398.68478075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -709.65381434 eV
energy without entropy = -709.62429252 energy(sigma->0) = -709.64397373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.5749633E+03 (-0.4264970E+03)
number of electron 136.0000001 magnetization 22.3395039
augmentation part -6.9935505 magnetization 19.6748094
Broyden mixing:
rms(total) = 0.17657E+01 rms(broyden)= 0.15024E+01
rms(prec ) = 0.15330E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4245
1.1203 0.2750 0.2750 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12402.42977708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.83157148
PAW double counting = 8371.55345737 -7812.47058883
entropy T*S EENTRO = -0.01107338
eigenvalues EBANDS = -827.34053269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.69053219 eV
energy without entropy = -134.67945881 energy(sigma->0) = -134.68684106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2237897E+01 (-0.1597061E+01)
number of electron 136.0000000 magnetization 18.8505411
augmentation part -6.9906867 magnetization 16.4930123
Broyden mixing:
rms(total) = 0.10182E+01 rms(broyden)= 0.10011E+01
rms(prec ) = 0.10172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.6984 0.5568 0.3523 0.2613 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12451.33852130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.18971606
PAW double counting = 11625.69036837 -11067.21158631
entropy T*S EENTRO = -0.02846893
eigenvalues EBANDS = -781.69005845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.92842878 eV
energy without entropy = -136.89995984 energy(sigma->0) = -136.91893913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6892327E+01 (-0.8962512E+00)
number of electron 136.0000001 magnetization 14.4119649
augmentation part -6.9861498 magnetization 12.5506102
Broyden mixing:
rms(total) = 0.81760E+00 rms(broyden)= 0.81677E+00
rms(prec ) = 0.82367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
1.9464 1.0522 0.7423 0.3023 0.2790 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12481.43275209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.53360543
PAW double counting = 12996.71645949 -12439.16607255
entropy T*S EENTRO = -0.02286093
eigenvalues EBANDS = -755.22147818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.82075579 eV
energy without entropy = -143.79789485 energy(sigma->0) = -143.81313547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6637198E+01 (-0.5906547E+00)
number of electron 136.0000001 magnetization 10.3381278
augmentation part -6.9566830 magnetization 9.2191034
Broyden mixing:
rms(total) = 0.63162E+00 rms(broyden)= 0.63151E+00
rms(prec ) = 0.63758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.3601 1.2583 0.9181 0.5607 0.3159 0.2737 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12505.29237715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.05366744
PAW double counting = 13356.21419551 -12799.87215046
entropy T*S EENTRO = -0.00142499
eigenvalues EBANDS = -733.29208359
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.45795422 eV
energy without entropy = -150.45652923 energy(sigma->0) = -150.45747923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6803867E+01 (-0.4325563E+00)
number of electron 136.0000001 magnetization 6.6078230
augmentation part -6.9166253 magnetization 6.0630165
Broyden mixing:
rms(total) = 0.47478E+00 rms(broyden)= 0.47474E+00
rms(prec ) = 0.48508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
3.0081 1.4804 0.8924 0.8924 0.6081 0.3119 0.2747 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12519.53037509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.25480963
PAW double counting = 13422.72614101 -12864.94535759
entropy T*S EENTRO = 0.00585820
eigenvalues EBANDS = -724.10283158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.26182076 eV
energy without entropy = -157.26767896 energy(sigma->0) = -157.26377349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5390399E+02 (-0.2577115E+02)
number of electron 136.0000019 magnetization 6.0625947
augmentation part -6.8634583 magnetization 6.3793967
Broyden mixing:
rms(total) = 0.34381E+01 rms(broyden)= 0.33935E+01
rms(prec ) = 0.36368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
3.0405 1.5449 0.8804 0.8804 0.6210 0.3118 0.2747 0.0285 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12528.16166513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.54643372
PAW double counting = 13425.10269675 -12865.15930621
entropy T*S EENTRO = -0.01520736
eigenvalues EBANDS = -768.22544582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.16580757 eV
energy without entropy = -211.15060022 energy(sigma->0) = -211.16073845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6061437E+02 (-0.2647739E+03)
number of electron 136.0000004 magnetization 5.8468098
augmentation part -6.9591257 magnetization 5.8936825
Broyden mixing:
rms(total) = 0.88524E+00 rms(broyden)= 0.77131E+00
rms(prec ) = 0.87237E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
3.0281 1.2870 1.2446 0.8558 0.6109 0.3122 0.2746 0.0285 0.1392 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12531.21834912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.35802265
PAW double counting = 13412.29376154 -12855.16629942
entropy T*S EENTRO = 0.00178358
eigenvalues EBANDS = -702.94386360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.55143577 eV
energy without entropy = -150.55321935 energy(sigma->0) = -150.55203029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1389088E+02 (-0.2291873E+01)
number of electron 136.0000001 magnetization 2.6975074
augmentation part -6.9080828 magnetization 2.6862089
Broyden mixing:
rms(total) = 0.40412E+00 rms(broyden)= 0.39335E+00
rms(prec ) = 0.40970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
4.2655 2.0467 1.1259 0.7675 0.6008 0.6008 0.3121 0.2747 0.0285 0.1494
0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12531.77443625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.37421068
PAW double counting = 13477.93106872 -12920.03428930
entropy T*S EENTRO = 0.00959846
eigenvalues EBANDS = -715.03960388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.44231902 eV
energy without entropy = -164.45191748 energy(sigma->0) = -164.44551851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.3462588E+02 (-0.2885358E+02)
number of electron 136.0000012 magnetization 2.4691706
augmentation part -6.8856129 magnetization 0.5357575
Broyden mixing:
rms(total) = 0.46534E+01 rms(broyden)= 0.45834E+01
rms(prec ) = 0.48444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
4.3218 2.0915 1.1274 0.7534 0.6111 0.6111 0.3120 0.2747 0.0285 0.1452
0.0410 0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12532.02222524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.68308575
PAW double counting = 13218.13572785 -12659.82959133
entropy T*S EENTRO = -0.00539048
eigenvalues EBANDS = -746.50318606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.06819710 eV
energy without entropy = -199.06280662 energy(sigma->0) = -199.06640028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3227695E+02 (-0.2479033E+03)
number of electron 136.0000000 magnetization 1.8127968
augmentation part -6.8658635 magnetization 1.8662152
Broyden mixing:
rms(total) = 0.87336E+00 rms(broyden)= 0.59020E+00
rms(prec ) = 0.61190E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
5.1236 1.9931 1.2346 0.7214 0.7214 0.6572 0.3147 0.2781 0.2781 0.0285
0.1510 0.0410 0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8994.75176621
-Hartree energ DENC = -12531.21941794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.12229096
PAW double counting = 13130.70663391 -12572.64238588
entropy T*S EENTRO = 0.02562554
eigenvalues EBANDS = -716.37896613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.79124756 eV
energy without entropy = -166.81687310 energy(sigma->0) = -166.79978941
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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