vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 14:58:17
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 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.916 0.540 0.069- 19 2.31 3 2.41 14 2.45
2 0.847 0.306 0.387- 20 2.30 13 2.33 4 2.33 24 2.46
3 0.115 0.459 0.160- 8 2.34 17 2.37 7 2.39 1 2.41
4 0.131 0.312 0.311- 2 2.33 7 2.36 8 2.37 18 2.45
5 0.798 0.335 0.010- 14 2.36 7 2.38 23 2.38 10 2.39
6 0.928 0.457 0.504- 9 2.33 8 2.35 13 2.39 24 2.39
7 0.079 0.342 0.103- 21 2.35 4 2.36 5 2.38 3 2.39
8 0.154 0.428 0.367- 3 2.34 6 2.35 22 2.36 4 2.37
9 0.942 0.572 0.558- 27 2.32 6 2.33 11 2.39
10 0.760 0.256 0.845- 28 2.37 5 2.39 12 2.40 31 2.46
11 0.149 0.549 0.718- 16 2.33 25 2.34 9 2.39
12 0.997 0.227 0.710- 26 2.37 10 2.40 15 2.53
13 0.904 0.345 0.586- 31 2.30 2 2.33 15 2.37 6 2.39
14 0.845 0.446 0.930- 5 2.36 16 2.37 1 2.45 32 2.50
15 0.159 0.339 0.709- 29 2.37 13 2.37 16 2.39 26 2.46 12 2.53
16 0.107 0.444 0.813- 30 2.32 11 2.33 14 2.37 15 2.39
17 0.418 0.454 0.117- 19 2.31 30 2.31 3 2.37 23 2.45
18 0.328 0.237 0.427- 20 2.33 29 2.42 4 2.45
19 0.700 0.482 0.174- 17 2.31 1 2.31 24 2.35
20 0.563 0.288 0.326- 2 2.30 18 2.33 23 2.36
21 0.320 0.314 0.980- 26 2.34 7 2.35 23 2.37 30 2.38
22 0.436 0.433 0.454- 25 2.35 8 2.36 29 2.38 24 2.39
23 0.537 0.339 0.129- 20 2.36 21 2.37 5 2.38 17 2.45
24 0.715 0.419 0.358- 19 2.35 22 2.39 6 2.39 2 2.46
25 0.400 0.501 0.631- 33 1.92 11 2.34 22 2.35 32 2.43
26 0.265 0.238 0.818- 21 2.34 12 2.37 28 2.41 15 2.46
27 0.713 0.566 0.697- 34 1.64 33 1.72 9 2.32 32 2.60
28 0.536 0.218 0.711- 10 2.37 26 2.41 31 2.54
29 0.391 0.330 0.565- 15 2.37 22 2.38 31 2.41 18 2.42
30 0.371 0.427 0.912- 17 2.31 16 2.32 32 2.35 21 2.38
31 0.647 0.339 0.694- 13 2.30 32 2.36 29 2.41 10 2.46 28 2.54
32 0.602 0.449 0.776- 30 2.35 31 2.36 25 2.43 14 2.50 27 2.60
33 0.520 0.586 0.624- 35 1.00 27 1.72 25 1.92
34 0.693 0.615 0.819- 36 0.98 27 1.64
35 0.435 0.614 0.673- 33 1.00
36 0.770 0.606 0.890- 34 0.98
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)
0.916080670 0.539500300 0.069015270
0.846718400 0.306037040 0.386710990
0.115497900 0.459104430 0.160279380
0.130644910 0.311626700 0.310595110
0.798487630 0.335270690 0.010029560
0.928218780 0.456959470 0.503757680
0.078575300 0.342329020 0.103194520
0.153914550 0.428001430 0.366854790
0.941561810 0.571719860 0.558050500
0.759722600 0.256248870 0.844754900
0.149419190 0.549240860 0.717906470
0.997061290 0.227407570 0.709849900
0.903740770 0.344620240 0.585513100
0.844725080 0.445540270 0.929747280
0.159495000 0.339434490 0.708822030
0.106554320 0.444260910 0.813493630
0.418454350 0.454156100 0.116790660
0.328400700 0.237200790 0.426640600
0.699670020 0.481864510 0.173822020
0.562965060 0.288288810 0.325503000
0.320189440 0.313567440 0.979946880
0.436399670 0.433454000 0.454064010
0.537073690 0.338666240 0.129204960
0.714744040 0.419200110 0.357924420
0.399508430 0.500829240 0.631008070
0.264845490 0.237511390 0.817975760
0.712944380 0.566180980 0.697372360
0.536317430 0.217683980 0.710697790
0.391109700 0.330457200 0.564871600
0.371151800 0.426879630 0.912397420
0.646889210 0.339080830 0.694103980
0.601960720 0.449150570 0.775679550
0.520207010 0.586496550 0.624489890
0.692753860 0.615067990 0.819098840
0.435318180 0.614155070 0.673330910
0.769742170 0.606352400 0.889872500
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
36 36
----------------------------------------------------------------------------------------
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= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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)
0.91608067 0.53950030 0.06901527
0.84671840 0.30603704 0.38671099
0.11549790 0.45910443 0.16027938
0.13064491 0.31162670 0.31059511
0.79848763 0.33527069 0.01002956
0.92821878 0.45695947 0.50375768
0.07857530 0.34232902 0.10319452
0.15391455 0.42800143 0.36685479
0.94156181 0.57171986 0.55805050
0.75972260 0.25624887 0.84475490
0.14941919 0.54924086 0.71790647
0.99706129 0.22740757 0.70984990
0.90374077 0.34462024 0.58551310
0.84472508 0.44554027 0.92974728
0.15949500 0.33943449 0.70882203
0.10655432 0.44426091 0.81349363
0.41845435 0.45415610 0.11679066
0.32840070 0.23720079 0.42664060
0.69967002 0.48186451 0.17382202
0.56296506 0.28828881 0.32550300
0.32018944 0.31356744 0.97994688
0.43639967 0.43345400 0.45406401
0.53707369 0.33866624 0.12920496
0.71474404 0.41920011 0.35792442
0.39950843 0.50082924 0.63100807
0.26484549 0.23751139 0.81797576
0.71294438 0.56618098 0.69737236
0.53631743 0.21768398 0.71069779
0.39110970 0.33045720 0.56487160
0.37115180 0.42687963 0.91239742
0.64688921 0.33908083 0.69410398
0.60196072 0.44915057 0.77567955
0.52020701 0.58649655 0.62448989
0.69275386 0.61506799 0.81909884
0.43531818 0.61415507 0.67333091
0.76974217 0.60635240 0.88987250
position of ions in cartesian coordinates (Angst):
7.02001778 10.60824835 0.74793642
6.48848777 6.01763692 4.19088754
0.88507196 9.02741632 1.73698931
1.00114501 6.12754696 3.36599996
6.11889056 6.59246110 0.10869295
7.11303333 8.98523975 5.45935296
0.60213038 6.73124975 1.11834584
1.17946259 8.41583492 3.97570074
7.21528231 11.24178478 6.04773836
5.82183026 5.03864716 9.15482849
1.14501419 10.79977795 7.78013907
7.64058037 4.47153779 7.69282793
6.92545589 6.77630224 6.34535770
6.47321276 8.76070288 10.07591301
1.22222613 6.67433432 7.68168863
0.81653641 8.73554670 8.81604198
3.20665753 8.93011681 1.26569075
2.51656740 4.66410285 4.62361511
5.36164133 9.47495005 1.88375442
4.31405755 5.66865170 3.52756064
2.45364370 6.16570793 10.61993912
3.34417431 8.52304935 4.92080973
4.11564939 6.65922814 1.40022774
5.47715505 8.24277368 3.87892000
3.06147305 9.84785543 6.83839852
2.02953747 4.67021021 8.86461598
5.46336408 11.13287323 7.55760558
4.10985410 4.28034187 7.70201673
2.99711274 6.49781297 6.12166040
2.84417336 8.39377685 9.88788806
4.95717671 6.66738027 7.52218530
4.61288519 8.83169257 8.40624096
3.98639834 11.53234031 6.76775931
5.30864210 12.09414339 8.87678709
3.33588675 12.07619256 7.29706214
5.89861122 11.92276788 9.64377965
--------------------------------------------------------------------------------------------------------
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 258497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3290. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1477 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6696252E+03 (-0.4147773E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13145.34641878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.09587459
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01145195
eigenvalues EBANDS = -208.90608693
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.62515995 eV
energy without entropy = 669.61370800 energy(sigma->0) = 669.62134263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7551062E+03 (-0.7183630E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13145.34641878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.09587459
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02410567
eigenvalues EBANDS = -963.97674704
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.48105778 eV
energy without entropy = -85.45695211 energy(sigma->0) = -85.47302256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8898333E+02 (-0.8726466E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13145.34641878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.09587459
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02525556
eigenvalues EBANDS = -1052.95892305
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.46438367 eV
energy without entropy = -174.43912812 energy(sigma->0) = -174.45596516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3189895E+01 (-0.3171014E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13145.34641878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.09587459
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02089170
eigenvalues EBANDS = -1056.15318176
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.65427853 eV
energy without entropy = -177.63338683 energy(sigma->0) = -177.64731463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.1279089E+00 (-0.1278424E+00)
number of electron 141.9999943 magnetization 31.0983744
augmentation part -6.1413849 magnetization 28.1380850
Broyden mixing:
rms(total) = 0.28210E+01 rms(broyden)= 0.28205E+01
rms(prec ) = 0.29343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13145.34641878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.09587459
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02068942
eigenvalues EBANDS = -1056.28129295
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.78218745 eV
energy without entropy = -177.76149802 energy(sigma->0) = -177.77529097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.2982231E+02 (-0.7729334E+01)
number of electron 141.9999949 magnetization 26.2414314
augmentation part -6.3008757 magnetization 23.0533151
Broyden mixing:
rms(total) = 0.16650E+01 rms(broyden)= 0.16647E+01
rms(prec ) = 0.17251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13250.41561342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.51035757
PAW double counting = 6641.18928250 -6083.72005459
entropy T*S EENTRO = -0.03580918
eigenvalues EBANDS = -942.85302694
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.95987869 eV
energy without entropy = -147.92406951 energy(sigma->0) = -147.94794230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.1342524E+01 (-0.1588929E+01)
number of electron 141.9999951 magnetization 21.4982346
augmentation part -6.4111893 magnetization 18.3459093
Broyden mixing:
rms(total) = 0.11215E+01 rms(broyden)= 0.11214E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
1.3739 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13313.30472127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.08046020
PAW double counting = 9867.78600555 -9311.38369213
entropy T*S EENTRO = -0.02190292
eigenvalues EBANDS = -881.68333254
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.30240299 eV
energy without entropy = -149.28050007 energy(sigma->0) = -149.29510202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.1383981E+01 (-0.2856621E+00)
number of electron 141.9999951 magnetization 16.4572338
augmentation part -6.3595384 magnetization 13.6446645
Broyden mixing:
rms(total) = 0.75708E+00 rms(broyden)= 0.75707E+00
rms(prec ) = 0.76888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.1900 0.9923 0.6291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13350.87503901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.18693416
PAW double counting = 12268.18603880 -11712.24400145
entropy T*S EENTRO = -0.02296364
eigenvalues EBANDS = -844.92918507
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.68638403 eV
energy without entropy = -150.66342039 energy(sigma->0) = -150.67872948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.5178614E+01 (-0.2491784E+00)
number of electron 141.9999950 magnetization 13.5658200
augmentation part -6.2497003 magnetization 11.3380217
Broyden mixing:
rms(total) = 0.55251E+00 rms(broyden)= 0.55248E+00
rms(prec ) = 0.56035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.4739 1.0187 0.7705 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13383.35466777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.21113137
PAW double counting = 13795.44202820 -13239.74709642
entropy T*S EENTRO = -0.00499364
eigenvalues EBANDS = -815.37483767
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.86499817 eV
energy without entropy = -155.86000453 energy(sigma->0) = -155.86333362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.4391362E+01 (-0.1262671E+00)
number of electron 141.9999950 magnetization 7.3611479
augmentation part -6.2330207 magnetization 5.4005968
Broyden mixing:
rms(total) = 0.43747E+00 rms(broyden)= 0.43747E+00
rms(prec ) = 0.44190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
3.0835 1.2673 1.2673 0.7534 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13400.73329399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.08169991
PAW double counting = 14149.17054888 -13593.51980137
entropy T*S EENTRO = 0.00582784
eigenvalues EBANDS = -800.48364251
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.25636055 eV
energy without entropy = -160.26218839 energy(sigma->0) = -160.25830316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.1101315E+02 (-0.8806810E+00)
number of electron 141.9999952 magnetization 4.7630651
augmentation part -6.2514887 magnetization 4.1235770
Broyden mixing:
rms(total) = 0.32567E+00 rms(broyden)= 0.32562E+00
rms(prec ) = 0.34915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
3.9575 1.9231 0.9646 0.7366 0.7366 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13424.58764838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.83292496
PAW double counting = 14342.29957941 -13786.51554453
entropy T*S EENTRO = 0.00259695
eigenvalues EBANDS = -782.02127322
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.26951422 eV
energy without entropy = -171.27211118 energy(sigma->0) = -171.27037987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4247087E+01 (-0.2991746E+00)
number of electron 141.9999952 magnetization 2.7013493
augmentation part -6.2583400 magnetization 2.4818317
Broyden mixing:
rms(total) = 0.25951E+00 rms(broyden)= 0.25950E+00
rms(prec ) = 0.28279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
4.7301 2.3510 0.9489 0.9489 0.8673 0.7063 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13421.81058531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.59677596
PAW double counting = 14074.53507016 -13518.53736342
entropy T*S EENTRO = 0.01506609
eigenvalues EBANDS = -786.50771353
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.51660146 eV
energy without entropy = -175.53166755 energy(sigma->0) = -175.52162349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.3593747E+01 (-0.3747654E+00)
number of electron 141.9999951 magnetization 1.4843912
augmentation part -6.2283121 magnetization 1.4240910
Broyden mixing:
rms(total) = 0.12960E+00 rms(broyden)= 0.12956E+00
rms(prec ) = 0.14547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7252
5.9696 2.5993 1.0460 1.0460 0.9447 0.9447 0.6476 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13407.07776823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.43382703
PAW double counting = 13569.73379876 -13013.47595870
entropy T*S EENTRO = 0.03048185
eigenvalues EBANDS = -802.27277570
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.11034855 eV
energy without entropy = -179.14083040 energy(sigma->0) = -179.12050916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1539345E+01 (-0.1400272E+00)
number of electron 141.9999951 magnetization 0.9562597
augmentation part -6.2067278 magnetization 0.9114012
Broyden mixing:
rms(total) = 0.92372E-01 rms(broyden)= 0.92347E-01
rms(prec ) = 0.10626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
6.5324 2.6214 1.5558 0.9890 0.9890 0.8461 0.7684 0.6102 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13395.73175268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.77160337
PAW double counting = 13356.91598084 -12800.58785741
entropy T*S EENTRO = 0.03758096
eigenvalues EBANDS = -813.89774285
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64969401 eV
energy without entropy = -180.68727497 energy(sigma->0) = -180.66222100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.5540537E+00 (-0.2787500E-01)
number of electron 141.9999951 magnetization 0.5258726
augmentation part -6.2096314 magnetization 0.4985760
Broyden mixing:
rms(total) = 0.62498E-01 rms(broyden)= 0.62496E-01
rms(prec ) = 0.74827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
6.8809 2.5033 2.0395 1.0653 1.0653 1.0796 0.7829 0.7829 0.6135 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13389.35597334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.28192834
PAW double counting = 13380.69401920 -12824.39068774
entropy T*S EENTRO = 0.03855192
eigenvalues EBANDS = -820.29342990
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.20374770 eV
energy without entropy = -181.24229962 energy(sigma->0) = -181.21659834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.3194832E+00 (-0.1385066E-01)
number of electron 141.9999951 magnetization 0.3489621
augmentation part -6.2244333 magnetization 0.3390049
Broyden mixing:
rms(total) = 0.31539E-01 rms(broyden)= 0.31525E-01
rms(prec ) = 0.39754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
7.0519 2.5262 2.5262 1.4242 1.0527 1.0527 0.8413 0.8413 0.7239 0.6037
0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13381.02727591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.69216377
PAW double counting = 13415.72304123 -12859.45334016
entropy T*S EENTRO = 0.03877881
eigenvalues EBANDS = -828.49797162
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52323092 eV
energy without entropy = -181.56200973 energy(sigma->0) = -181.53615719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1774810E+00 (-0.3642837E-02)
number of electron 141.9999951 magnetization 0.2645043
augmentation part -6.2326897 magnetization 0.2575843
Broyden mixing:
rms(total) = 0.29011E-01 rms(broyden)= 0.29003E-01
rms(prec ) = 0.34258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
7.1123 2.6605 2.6605 1.6480 1.0486 1.0486 0.9428 0.8005 0.8005 0.6917
0.6075 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9483.92833171
-Hartree energ DENC = -13375.83427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.95483539
PAW double counting = 13434.58738017 -12878.34159529
entropy T*S EENTRO = 0.03878283
eigenvalues EBANDS = -833.58186710
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.70071195 eV
energy without entropy = -181.73949478 energy(sigma->0) = -181.71363956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------