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 13:13:19
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 0.929 0.528 0.108- 19 2.31 14 2.39 3 2.43
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.095 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.63
5 0.819 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.61
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 4 2.63 18 2.64
9 0.832 0.545 0.520- 11 2.36 27 2.37 6 2.61
10 0.772 0.244 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.41 25 2.42
12 0.016 0.206 0.763- 26 2.34 10 2.40 15 2.52
13 0.902 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.421 0.462 0.121- 19 2.29 30 2.33 3 2.35 23 2.51
18 0.366 0.291 0.422- 4 2.29 29 2.33 20 2.35 8 2.64
19 0.689 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.645 0.313 0.342- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.327 0.319 0.011- 7 2.34 26 2.34 30 2.38 23 2.38
22 0.435 0.437 0.521- 24 2.37 8 2.38 29 2.44 27 2.47 25 2.50
23 0.564 0.348 0.142- 5 2.34 20 2.35 21 2.38 17 2.51
24 0.693 0.429 0.401- 19 2.34 22 2.37 6 2.40 20 2.40
25 0.317 0.555 0.549- 35 1.76 11 2.42 22 2.50 27 2.55
26 0.276 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.599 0.517 0.653- 35 1.68 32 2.36 9 2.37 22 2.47 25 2.55
28 0.538 0.210 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.369 0.427 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.671 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.649 0.696 0.627-
34 0.661 0.709 0.559-
35 0.453 0.580 0.672- 27 1.68 25 1.76
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.929037690 0.528270210 0.107961160
0.852456030 0.233212780 0.428425080
0.135630420 0.448371780 0.195905290
0.095392250 0.283346120 0.333661690
0.818605020 0.333503370 0.026387420
0.957308150 0.421764970 0.518332960
0.082305850 0.333755910 0.137157640
0.198860660 0.406737710 0.390226460
0.832058190 0.545405070 0.519903960
0.772173990 0.244264880 0.882732250
0.060551400 0.511114890 0.652647910
0.015904590 0.205699350 0.762898380
0.902487570 0.310620880 0.593369000
0.864408700 0.444316340 0.954699290
0.139014930 0.323580070 0.736813900
0.098609790 0.434911640 0.818666480
0.421070220 0.462355550 0.121446810
0.366144790 0.290646090 0.421532580
0.689167620 0.482949470 0.208095210
0.644865130 0.313233350 0.341598220
0.326732410 0.318559750 0.010725500
0.435190300 0.437275370 0.520922060
0.563516560 0.348010260 0.142447630
0.693188360 0.429139620 0.400738050
0.316523400 0.554660730 0.549069140
0.275959430 0.232158960 0.866234870
0.598777490 0.516945360 0.653277100
0.538439410 0.209661070 0.751850060
0.398004570 0.327829110 0.624043760
0.368605470 0.427467500 0.919662040
0.670761470 0.326749020 0.728260990
0.630901910 0.437288650 0.814145810
0.649096110 0.696249880 0.627128230
0.660793410 0.708974760 0.559334230
0.452917060 0.579641670 0.671591050
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)
0.92903769 0.52827021 0.10796116
0.85245603 0.23321278 0.42842508
0.13563042 0.44837178 0.19590529
0.09539225 0.28334612 0.33366169
0.81860502 0.33350337 0.02638742
0.95730815 0.42176497 0.51833296
0.08230585 0.33375591 0.13715764
0.19886066 0.40673771 0.39022646
0.83205819 0.54540507 0.51990396
0.77217399 0.24426488 0.88273225
0.06055140 0.51111489 0.65264791
0.01590459 0.20569935 0.76289838
0.90248757 0.31062088 0.59336900
0.86440870 0.44431634 0.95469929
0.13901493 0.32358007 0.73681390
0.09860979 0.43491164 0.81866648
0.42107022 0.46235555 0.12144681
0.36614479 0.29064609 0.42153258
0.68916762 0.48294947 0.20809521
0.64486513 0.31323335 0.34159822
0.32673241 0.31855975 0.01072550
0.43519030 0.43727537 0.52092206
0.56351656 0.34801026 0.14244763
0.69318836 0.42913962 0.40073805
0.31652340 0.55466073 0.54906914
0.27595943 0.23215896 0.86623487
0.59877749 0.51694536 0.65327710
0.53843941 0.20966107 0.75185006
0.39800457 0.32782911 0.62404376
0.36860547 0.42746750 0.91966204
0.67076147 0.32674902 0.72826099
0.63090191 0.43728865 0.81414581
0.64909611 0.69624988 0.62712823
0.66079341 0.70897476 0.55933423
0.45291706 0.57964167 0.67159105
position of ions in cartesian coordinates (Angst):
7.11930872 10.38742997 1.17000316
6.53245580 4.58568621 4.64295398
1.03934947 8.81637915 2.12307656
0.73100035 5.57146309 3.61597849
6.27305213 6.55771011 0.28596733
7.33594808 8.29320678 5.61730905
0.63071796 6.56267583 1.48641301
1.52388912 7.99772427 4.22898561
6.37614512 10.72435443 5.63433439
5.91724650 4.80300476 9.56639890
0.46401143 10.05010319 7.07291509
0.12187846 4.04468689 8.26772810
6.91585250 6.10776943 6.43049413
6.62405031 8.73663663 10.34632443
1.06528531 6.36258727 7.98504381
0.75565668 8.55171107 8.87210150
3.22670320 9.09134342 1.31615066
2.80580414 5.71500313 4.56825817
5.28116039 9.49628372 2.25518190
4.94166598 6.15913868 3.70198873
2.50378313 6.26387222 0.11623503
3.33490679 8.59818933 5.64536780
4.31828375 6.84296054 1.54374200
5.31197172 8.43821526 4.34290244
2.42555047 10.90634940 5.95040503
2.11470471 4.56496485 9.38761251
4.58849178 10.16474831 7.07973378
4.12611504 4.12258659 8.14799458
3.04994882 6.44613657 6.76292448
2.82466058 8.40533620 9.96661664
5.14011222 6.42489866 7.89235370
4.83466443 8.59845045 8.82310982
4.97408840 13.69043102 6.79635168
5.06372598 13.94064160 6.06165048
3.47074872 11.39755212 7.27820682
--------------------------------------------------------------------------------------------------------
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 254497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. 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 1354
Maximum index for augmentation-charges 1464 (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) : 0.5985866E+03 (-0.3891019E+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 = 9009.96423715
-Hartree energ DENC = -12292.08746690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16493725
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00770938
eigenvalues EBANDS = -196.57556805
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.58662378 eV
energy without entropy = 598.59433316 energy(sigma->0) = 598.58919357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6878388E+03 (-0.6531918E+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 = 9009.96423715
-Hartree energ DENC = -12292.08746690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16493725
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00280019
eigenvalues EBANDS = -884.41930456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25220354 eV
energy without entropy = -89.24940336 energy(sigma->0) = -89.25127015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7351515E+02 (-0.7174633E+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 = 9009.96423715
-Hartree energ DENC = -12292.08746690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16493725
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02394178
eigenvalues EBANDS = -957.91330949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.76735006 eV
energy without entropy = -162.74340828 energy(sigma->0) = -162.75936947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3028345E+01 (-0.3009080E+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 = 9009.96423715
-Hartree energ DENC = -12292.08746690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16493725
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02569697
eigenvalues EBANDS = -960.93989913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.79569489 eV
energy without entropy = -165.76999792 energy(sigma->0) = -165.78712923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1499831E+00 (-0.1499100E+00)
number of electron 135.9999978 magnetization 30.2920078
augmentation part -6.9918868 magnetization 27.0996838
Broyden mixing:
rms(total) = 0.25356E+01 rms(broyden)= 0.25354E+01
rms(prec ) = 0.26731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12292.08746690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16493725
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02575401
eigenvalues EBANDS = -961.08982518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.94567798 eV
energy without entropy = -165.91992398 energy(sigma->0) = -165.93709331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1347096E+05 (-0.1296775E+05)
number of electron 136.0000018 magnetization 30.1919779
augmentation part -6.7432961 magnetization 21.3510718
Broyden mixing:
rms(total) = 0.10752E+02 rms(broyden)= 0.10583E+02
rms(prec ) = 0.11167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0181
0.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12399.72002723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.02192821
PAW double counting = 6207.14386269 -5647.92273558
entropy T*S EENTRO = -0.00561167
eigenvalues EBANDS = -14340.43092852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13636.90534369 eV
energy without entropy = -13636.89973202 energy(sigma->0) = -13636.90347313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) : 0.1351381E+05 (-0.7182629E+03)
number of electron 135.9999985 magnetization 28.3922866
augmentation part -6.8775084 magnetization 20.8253162
Broyden mixing:
rms(total) = 0.31086E+01 rms(broyden)= 0.27044E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1940
0.3521 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12395.58358711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.76445370
PAW double counting = 6393.66615549 -5833.81084369
entropy T*S EENTRO = -0.00420770
eigenvalues EBANDS = -840.65310837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.09802024 eV
energy without entropy = -123.09381254 energy(sigma->0) = -123.09661767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.1007732E+02 (-0.1604490E+02)
number of electron 135.9999985 magnetization 23.2370701
augmentation part -7.0655002 magnetization 19.1291857
Broyden mixing:
rms(total) = 0.15035E+01 rms(broyden)= 0.14737E+01
rms(prec ) = 0.15109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5442
1.2458 0.0348 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12422.41477001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.13612831
PAW double counting = 8494.25848281 -7933.79569279
entropy T*S EENTRO = -0.00540020
eigenvalues EBANDS = -819.13386150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.17534515 eV
energy without entropy = -133.16994495 energy(sigma->0) = -133.17354508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1023254E+02 (-0.5635454E+01)
number of electron 135.9999983 magnetization 19.6091622
augmentation part -6.9992496 magnetization 17.1797615
Broyden mixing:
rms(total) = 0.10071E+01 rms(broyden)= 0.10049E+01
rms(prec ) = 0.10364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.7655 0.0348 0.6609 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12486.87963480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.70027367
PAW double counting = 12753.46016358 -12195.14343853
entropy T*S EENTRO = -0.03319398
eigenvalues EBANDS = -763.16352799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.40788055 eV
energy without entropy = -143.37468656 energy(sigma->0) = -143.39681589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.5001092E+01 (-0.6762417E+00)
number of electron 135.9999983 magnetization 16.4308304
augmentation part -6.9711571 magnetization 14.4198758
Broyden mixing:
rms(total) = 0.80851E+00 rms(broyden)= 0.80842E+00
rms(prec ) = 0.82653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
1.9890 0.0348 0.3896 0.7548 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12515.90565254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.40469506
PAW double counting = 13964.91426372 -13406.87612664
entropy T*S EENTRO = -0.02904922
eigenvalues EBANDS = -731.15755401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.40678890 eV
energy without entropy = -138.37773969 energy(sigma->0) = -138.39710583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.3944654E+01 (-0.1408057E+01)
number of electron 135.9999983 magnetization 14.3776630
augmentation part -6.9691337 magnetization 12.9635108
Broyden mixing:
rms(total) = 0.82786E+00 rms(broyden)= 0.82776E+00
rms(prec ) = 0.84864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.0342 0.0348 0.8036 0.8036 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12534.65836204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.07725649
PAW double counting = 14208.82649399 -13652.70791289
entropy T*S EENTRO = -0.01399126
eigenvalues EBANDS = -712.77243865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.35144249 eV
energy without entropy = -142.33745123 energy(sigma->0) = -142.34677874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.7880312E+01 (-0.2365134E+01)
number of electron 135.9999983 magnetization 12.4562375
augmentation part -6.9683996 magnetization 11.4128269
Broyden mixing:
rms(total) = 0.72691E+00 rms(broyden)= 0.72681E+00
rms(prec ) = 0.74934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.0369 0.9542 0.9542 0.0348 0.4872 0.4128 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12541.25682207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.28397590
PAW double counting = 14099.56522866 -13541.75967978
entropy T*S EENTRO = 0.00090793
eigenvalues EBANDS = -713.54943788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.23175420 eV
energy without entropy = -150.23266213 energy(sigma->0) = -150.23205684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.5786167E+01 (-0.3089474E+01)
number of electron 135.9999984 magnetization 7.9503899
augmentation part -6.9507852 magnetization 7.2139362
Broyden mixing:
rms(total) = 0.68552E+00 rms(broyden)= 0.68494E+00
rms(prec ) = 0.71502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
2.6120 1.8896 0.8316 0.0348 0.6050 0.3932 0.3021 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12544.72393305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.83207559
PAW double counting = 13929.15089545 -13369.78579854
entropy T*S EENTRO = 0.00884197
eigenvalues EBANDS = -715.88787605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.01792096 eV
energy without entropy = -156.02676293 energy(sigma->0) = -156.02086829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.1863808E+01 (-0.5098191E+02)
number of electron 135.9999984 magnetization 7.0303296
augmentation part -6.9587114 magnetization 6.7975504
Broyden mixing:
rms(total) = 0.73689E+00 rms(broyden)= 0.73615E+00
rms(prec ) = 0.78492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
2.9837 2.0040 0.8149 0.0348 0.5409 0.5409 0.3835 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12555.68756742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.84507313
PAW double counting = 13498.30996034 -12948.53934005
entropy T*S EENTRO = 0.01202171
eigenvalues EBANDS = -690.45613949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.15411319 eV
energy without entropy = -154.16613490 energy(sigma->0) = -154.15812043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1171379E+02 (-0.1176691E+02)
number of electron 135.9999984 magnetization 6.1875461
augmentation part -6.9100502 magnetization 6.0890477
Broyden mixing:
rms(total) = 0.89639E+00 rms(broyden)= 0.89545E+00
rms(prec ) = 0.93895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
3.0667 2.0359 0.7052 0.7052 0.0348 0.5652 0.3898 0.2553 0.2553 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12553.42372686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.34393416
PAW double counting = 13400.69616099 -12842.72797270
entropy T*S EENTRO = 0.00642873
eigenvalues EBANDS = -711.12688281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.86790198 eV
energy without entropy = -165.87433070 energy(sigma->0) = -165.87004489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.5412733E+04 (-0.5048390E+04)
number of electron 135.9999991 magnetization 5.8822191
augmentation part -6.8130211 magnetization 7.7847051
Broyden mixing:
rms(total) = 0.94728E+01 rms(broyden)= 0.92547E+01
rms(prec ) = 0.10067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7557
3.1923 2.0677 0.7210 0.7210 0.4952 0.3915 0.0348 0.2491 0.2491 0.1707
0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12551.82685153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.58903342
PAW double counting = 13242.93523485 -12671.62774932
entropy T*S EENTRO = 0.00567746
eigenvalues EBANDS = -6137.54987337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5578.60057049 eV
energy without entropy = -5578.60624795 energy(sigma->0) = -5578.60246298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.5427864E+04 (-0.9911069E+03)
number of electron 135.9999984 magnetization 4.9014989
augmentation part -6.8141951 magnetization 5.0239497
Broyden mixing:
rms(total) = 0.16841E+01 rms(broyden)= 0.52677E+00
rms(prec ) = 0.54785E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
3.6665 1.7204 0.7616 0.7616 0.5839 0.0348 0.3876 0.2891 0.2891 0.2977
0.1686 0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12555.53055022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.46278784
PAW double counting = 13228.10663236 -12670.24364268
entropy T*S EENTRO = 0.00408777
eigenvalues EBANDS = -697.66192299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.73615876 eV
energy without entropy = -150.74024653 energy(sigma->0) = -150.73752135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.7203608E+03 (-0.6107195E+03)
number of electron 136.0000043 magnetization 4.6721003
augmentation part -6.8887105 magnetization 3.7199789
Broyden mixing:
rms(total) = 0.73514E+01 rms(broyden)= 0.71315E+01
rms(prec ) = 0.78909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
3.7429 1.7271 0.8148 0.8148 0.6204 0.3894 0.0348 0.2747 0.2747 0.2560
0.1824 0.0129 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12553.95746657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.86232281
PAW double counting = 13861.06212505 -13302.53135157
entropy T*S EENTRO = -0.02682533
eigenvalues EBANDS = -1414.83316657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -871.09698296 eV
energy without entropy = -871.07015763 energy(sigma->0) = -871.08804118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.7123865E+03 (-0.6457969E+03)
number of electron 135.9999983 magnetization 3.0003085
augmentation part -6.8550231 magnetization 3.1173687
Broyden mixing:
rms(total) = 0.14076E+01 rms(broyden)= 0.27459E+00
rms(prec ) = 0.29968E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
4.3689 1.7431 1.0502 1.0502 0.5027 0.5027 0.0348 0.3883 0.2874 0.2874
0.2744 0.1896 0.0156 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12552.76401729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.55022998
PAW double counting = 13790.46050351 -13232.36689676
entropy T*S EENTRO = 0.02416539
eigenvalues EBANDS = -706.56601850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.71046879 eV
energy without entropy = -158.73463418 energy(sigma->0) = -158.71852392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.1015031E+02 (-0.1942242E+01)
number of electron 135.9999983 magnetization 1.9862941
augmentation part -6.8949839 magnetization 2.0104671
Broyden mixing:
rms(total) = 0.45361E+00 rms(broyden)= 0.36141E+00
rms(prec ) = 0.39063E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8515
5.1256 2.4883 1.1430 0.7951 0.5734 0.5734 0.5955 0.0348 0.3944 0.2839
0.2839 0.2630 0.1886 0.0156 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12541.43710436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.97688782
PAW double counting = 13592.43322586 -13034.22810307
entropy T*S EENTRO = 0.02686973
eigenvalues EBANDS = -721.73080523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.86078005 eV
energy without entropy = -168.88764978 energy(sigma->0) = -168.86973663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.7971732E+00 (-0.9592294E+00)
number of electron 135.9999983 magnetization 1.1633379
augmentation part -6.9017260 magnetization 1.1272287
Broyden mixing:
rms(total) = 0.19354E+00 rms(broyden)= 0.18443E+00
rms(prec ) = 0.19889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
5.9505 2.5324 0.9456 0.9456 0.7642 0.7642 0.6013 0.0348 0.4761 0.3881
0.2865 0.2865 0.2721 0.1886 0.0144 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12532.25956315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.97275147
PAW double counting = 13153.58097140 -12595.47743313
entropy T*S EENTRO = 0.02489882
eigenvalues EBANDS = -728.01175414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.06360683 eV
energy without entropy = -168.08850565 energy(sigma->0) = -168.07190643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.5092616E+01 (-0.8426239E+00)
number of electron 135.9999984 magnetization 1.0421814
augmentation part -6.9028650 magnetization 1.0061395
Broyden mixing:
rms(total) = 0.37662E+00 rms(broyden)= 0.37643E+00
rms(prec ) = 0.40866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
6.0031 2.6492 1.1874 1.1874 0.7440 0.6736 0.6736 0.5728 0.0348 0.4325
0.3871 0.2854 0.2854 0.2696 0.1888 0.0144 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9009.96423715
-Hartree energ DENC = -12527.31843234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.69368843
PAW double counting = 12874.44743721 -12316.11760364
entropy T*S EENTRO = 0.02533527
eigenvalues EBANDS = -737.55129548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.15622257 eV
energy without entropy = -173.18155783 energy(sigma->0) = -173.16466766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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