vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 12:31:13
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 = 1
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
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 0.156 0.615 0.253- 9 1.47 28 2.41 27 2.45
2 0.594 0.929 0.416- 22 2.30
3 0.477 0.403 0.764- 5 0.99 21 2.32
4 0.987 0.838 0.939- 17 1.13 32 2.14 18 2.35
5 0.375 0.406 0.819- 3 0.99 21 1.85
6 0.202 0.025 0.938-
7 0.627 0.232 0.915- 19 1.95 12 2.31
8 0.837 0.569 0.116- 10 1.60 20 1.95 28 2.54
9 0.030 0.671 0.241- 1 1.47
10 0.774 0.566 0.975- 8 1.60
11 0.329 0.974 0.574-
12 0.681 0.117 0.933- 7 2.31 19 2.61
13 0.230 0.819 0.408- 15 1.25 14 2.59
14 0.207 0.934 0.294- 22 1.12 23 1.26 13 2.59
15 0.189 0.758 0.394- 13 1.25 16 2.33
16 0.915 0.726 0.468- 33 1.56 15 2.33
17 0.992 0.828 0.042- 32 1.06 4 1.13 18 1.89
18 0.761 0.854 0.082- 17 1.89 32 2.07 4 2.35
19 0.654 0.200 0.746- 7 1.95 12 2.61
20 0.880 0.511 0.258- 28 1.31 27 1.80 8 1.95
21 0.343 0.320 0.885- 5 1.85 3 2.32
22 0.352 0.941 0.293- 14 1.12 23 1.48 2 2.30
23 0.225 0.996 0.268- 14 1.26 22 1.48
24 0.473 0.150 0.319- 25 1.83
25 0.350 0.138 0.176- 24 1.83
26 0.538 0.284 0.271-
27 0.050 0.518 0.372- 28 1.41 20 1.80 1 2.45
28 0.048 0.500 0.246- 20 1.31 27 1.41 1 2.41 8 2.54
29 0.967 0.291 0.393-
30 0.981 0.250 0.759-
31 0.065 0.369 0.655-
32 0.018 0.840 0.136- 17 1.06 18 2.07 4 2.14
33 0.977 0.762 0.589- 16 1.56
34 0.143 0.424 0.111-
35 0.713 0.399 0.529-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
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)
0.155555390 0.615030860 0.253345410
0.594036270 0.929306420 0.415556030
0.477415540 0.402510950 0.764019520
0.987065990 0.838026020 0.939371690
0.375099440 0.405825380 0.818960680
0.201713140 0.024869330 0.937858000
0.627321620 0.232273320 0.915435480
0.837344820 0.569276130 0.115796030
0.030114660 0.671308360 0.240774450
0.774090470 0.566311310 0.974774200
0.328704980 0.973547220 0.574130090
0.680623270 0.117242030 0.933394060
0.230244290 0.818876130 0.407698280
0.206771330 0.934145160 0.293814760
0.189435640 0.757876510 0.394456900
0.915068990 0.726159360 0.467783820
0.991554320 0.828367750 0.042008210
0.761021190 0.854105400 0.082471950
0.653771600 0.200096040 0.746074860
0.880250170 0.510972460 0.258442010
0.343132110 0.320157890 0.884683390
0.351542420 0.941305500 0.293132430
0.225287560 0.996252040 0.268240700
0.473209440 0.150448020 0.318541170
0.350236400 0.137809630 0.175593870
0.538051640 0.284091910 0.271061720
0.050173150 0.517525850 0.372078290
0.047744950 0.499988710 0.245549170
0.966651140 0.291083880 0.392779450
0.981211660 0.250120540 0.759483670
0.064663170 0.369175880 0.654744260
0.017806270 0.839993880 0.135576910
0.977026260 0.762047930 0.588690370
0.142617630 0.423918430 0.111313830
0.712601840 0.399250610 0.529320840
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= 87
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 = 1 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 = 0.29E-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
non-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 19
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)
0.15555539 0.61503086 0.25334541
0.59403627 0.92930642 0.41555603
0.47741554 0.40251095 0.76401952
0.98706599 0.83802602 0.93937169
0.37509944 0.40582538 0.81896068
0.20171314 0.02486933 0.93785800
0.62732162 0.23227332 0.91543548
0.83734482 0.56927613 0.11579603
0.03011466 0.67130836 0.24077445
0.77409047 0.56631131 0.97477420
0.32870498 0.97354722 0.57413009
0.68062327 0.11724203 0.93339406
0.23024429 0.81887613 0.40769828
0.20677133 0.93414516 0.29381476
0.18943564 0.75787651 0.39445690
0.91506899 0.72615936 0.46778382
0.99155432 0.82836775 0.04200821
0.76102119 0.85410540 0.08247195
0.65377160 0.20009604 0.74607486
0.88025017 0.51097246 0.25844201
0.34313211 0.32015789 0.88468339
0.35154242 0.94130550 0.29313243
0.22528756 0.99625204 0.26824070
0.47320944 0.15044802 0.31854117
0.35023640 0.13780963 0.17559387
0.53805164 0.28409191 0.27106172
0.05017315 0.51752585 0.37207829
0.04774495 0.49998871 0.24554917
0.96665114 0.29108388 0.39277945
0.98121166 0.25012054 0.75948367
0.06466317 0.36917588 0.65474426
0.01780627 0.83999388 0.13557691
0.97702626 0.76204793 0.58869037
0.14261763 0.42391843 0.11131383
0.71260184 0.39925061 0.52932084
position of ions in cartesian coordinates (Angst):
1.19203651 12.09341330 2.74557008
4.55215934 18.27304507 4.50348874
3.65848302 7.91461306 8.27987818
7.56398539 16.47818943 10.18021524
2.87442452 7.97978503 8.87528982
1.54574796 0.48900812 10.16381099
4.80722831 4.56721352 9.92081231
6.41665709 11.19373347 1.25491168
0.23077165 13.20000341 2.60933532
5.93193268 11.13543592 10.56388145
2.51889913 19.14295634 6.22199706
5.21568418 2.30534176 10.11543411
1.76438502 16.10164323 4.41833226
1.58450938 18.36818970 3.18414695
1.45166425 14.90220160 4.27483198
7.01226518 14.27854411 5.06949488
7.59837991 16.28827791 0.45525389
5.83178148 16.79435989 0.89376996
5.00991715 3.93450844 8.08540724
6.74544508 10.04730258 2.80080326
2.62945567 6.29529661 9.58754392
2.69390472 18.50898418 3.17675236
1.72640110 19.58940349 2.90699421
3.62625126 2.95827446 3.45211348
2.68389656 2.70976454 1.90295642
4.12314352 5.58612764 2.93756634
0.38448187 10.17616254 4.03230917
0.36587433 9.83132800 2.66108020
7.40754435 5.72361144 4.25665302
7.51912307 4.91814519 8.23072200
0.49552034 7.25914225 7.09563378
0.13645123 16.51688366 1.46928222
7.48704993 14.98422465 6.37979060
1.09289316 8.33555048 1.20633692
5.46073916 7.85050467 5.73638757
--------------------------------------------------------------------------------------------------------
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 153603. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1482 (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 : 696
total energy-change (2. order) : 0.9537274E+03 (-0.3937237E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2130.71456669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27486354
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02417309
eigenvalues EBANDS = -240.22578465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.72735049 eV
energy without entropy = 953.75152358 energy(sigma->0) = 953.73540819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.7033366E+03 (-0.6811973E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2130.71456669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27486354
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01491072
eigenvalues EBANDS = -943.57164605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.39075146 eV
energy without entropy = 250.40566218 energy(sigma->0) = 250.39572170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) :-0.1343702E+03 (-0.1311791E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2130.71456669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27486354
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02284140
eigenvalues EBANDS = -1077.93394504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.02052180 eV
energy without entropy = 116.04336320 energy(sigma->0) = 116.02813560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.7974050E+01 (-0.7851246E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2130.71456669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27486354
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.04872617
eigenvalues EBANDS = -1085.88211045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.04647162 eV
energy without entropy = 108.09519778 energy(sigma->0) = 108.06271367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.3642374E+00 (-0.3624969E+00)
number of electron 135.9999997 magnetization
augmentation part -10.0287958 magnetization
Broyden mixing:
rms(total) = 0.73894E+01 rms(broyden)= 0.73890E+01
rms(prec ) = 0.80249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2130.71456669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.27486354
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.05100407
eigenvalues EBANDS = -1086.24407000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.68223417 eV
energy without entropy = 107.73323824 energy(sigma->0) = 107.69923553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) : 0.4937494E+02 (-0.4936100E+02)
number of electron 135.9999999 magnetization
augmentation part -9.5378733 magnetization
Broyden mixing:
rms(total) = 0.50455E+01 rms(broyden)= 0.50447E+01
rms(prec ) = 0.62762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2398.35680373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.20757626
PAW double counting = 11711.72357429 -11159.46520567
entropy T*S EENTRO = -0.00471029
eigenvalues EBANDS = -772.43024642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.05717822 eV
energy without entropy = 157.06188850 energy(sigma->0) = 157.05874831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) : 0.9093201E+01 (-0.3640396E+02)
number of electron 136.0000003 magnetization
augmentation part -8.7196727 magnetization
Broyden mixing:
rms(total) = 0.28416E+01 rms(broyden)= 0.28406E+01
rms(prec ) = 0.37015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
1.4965 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2315.11744830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.94038548
PAW double counting = 17619.13471486 -17067.62064578
entropy T*S EENTRO = -0.02005652
eigenvalues EBANDS = -844.08394633
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 166.15037874 eV
energy without entropy = 166.17043526 energy(sigma->0) = 166.15706425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) : 0.1166365E+02 (-0.1228759E+02)
number of electron 135.9999999 magnetization
augmentation part -8.5695178 magnetization
Broyden mixing:
rms(total) = 0.19308E+01 rms(broyden)= 0.19304E+01
rms(prec ) = 0.22974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
1.7734 0.5605 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2348.29077363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.13484063
PAW double counting = 27356.24714316 -26807.20826638
entropy T*S EENTRO = 0.00878059
eigenvalues EBANDS = -800.60616103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.81402838 eV
energy without entropy = 177.80524779 energy(sigma->0) = 177.81110152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.6028249E+01 (-0.5100641E+01)
number of electron 136.0000000 magnetization
augmentation part -8.9868043 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10344E+01
rms(prec ) = 0.14444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
2.0302 0.6650 0.6650 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2372.11090478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.83988203
PAW double counting = 30843.85330430 -30295.96962852
entropy T*S EENTRO = -0.03287239
eigenvalues EBANDS = -771.85588516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.84227773 eV
energy without entropy = 183.87515012 energy(sigma->0) = 183.85323519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1599958E+01 (-0.3140056E+01)
number of electron 136.0000000 magnetization
augmentation part -9.8120500 magnetization
Broyden mixing:
rms(total) = 0.23942E+01 rms(broyden)= 0.23928E+01
rms(prec ) = 0.32364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
2.0116 0.7516 0.4491 0.3120 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2401.48135061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.90677495
PAW double counting = 34831.70385637 -34285.14099459
entropy T*S EENTRO = 0.00225249
eigenvalues EBANDS = -744.73281518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.24231983 eV
energy without entropy = 182.24006734 energy(sigma->0) = 182.24156900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.3556647E+01 (-0.2583934E+01)
number of electron 136.0000000 magnetization
augmentation part -8.9470666 magnetization
Broyden mixing:
rms(total) = 0.58349E+00 rms(broyden)= 0.58045E+00
rms(prec ) = 0.75759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.0569 0.8406 0.8406 0.4862 0.4146 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2393.35769164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.23159478
PAW double counting = 35168.48914018 -34621.95838312
entropy T*S EENTRO = 0.03651113
eigenvalues EBANDS = -748.97716094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.79896713 eV
energy without entropy = 185.76245599 energy(sigma->0) = 185.78679675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.3757349E+00 (-0.2785301E+00)
number of electron 135.9999999 magnetization
augmentation part -8.9541827 magnetization
Broyden mixing:
rms(total) = 0.47192E+00 rms(broyden)= 0.47169E+00
rms(prec ) = 0.59267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
2.0668 1.0747 1.0747 0.5265 0.5265 0.3698 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2397.79360030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.01782202
PAW double counting = 35531.77439488 -34985.38063171
entropy T*S EENTRO = -0.05020751
eigenvalues EBANDS = -744.15557761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.17470202 eV
energy without entropy = 186.22490953 energy(sigma->0) = 186.19143786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) : 0.2796665E+00 (-0.1213629E+00)
number of electron 136.0000000 magnetization
augmentation part -9.0639240 magnetization
Broyden mixing:
rms(total) = 0.25249E+00 rms(broyden)= 0.25236E+00
rms(prec ) = 0.30984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
1.8573 1.8573 1.0582 0.6534 0.4750 0.4750 0.3841 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2402.18352496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.68416147
PAW double counting = 35670.65392388 -35124.38908795
entropy T*S EENTRO = -0.01449891
eigenvalues EBANDS = -739.72642834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.45436853 eV
energy without entropy = 186.46886744 energy(sigma->0) = 186.45920150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.7021757E-01 (-0.6037051E-01)
number of electron 136.0000000 magnetization
augmentation part -9.1195208 magnetization
Broyden mixing:
rms(total) = 0.16649E+00 rms(broyden)= 0.16616E+00
rms(prec ) = 0.19082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
2.2282 2.2282 1.0658 0.6444 0.6444 0.4662 0.4662 0.3718 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2404.77319357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.52539849
PAW double counting = 35601.44285170 -35055.21646338
entropy T*S EENTRO = -0.04424067
eigenvalues EBANDS = -737.15711579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.52458610 eV
energy without entropy = 186.56882678 energy(sigma->0) = 186.53933299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.7183416E-02 (-0.2570675E-01)
number of electron 136.0000000 magnetization
augmentation part -9.0708132 magnetization
Broyden mixing:
rms(total) = 0.10009E+00 rms(broyden)= 0.99940E-01
rms(prec ) = 0.12600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.3128 2.1137 1.2615 0.7672 0.7672 0.5093 0.5093 0.1761 0.3881 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2406.24921859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.43283279
PAW double counting = 35508.15199315 -34961.95191947
entropy T*S EENTRO = -0.03742474
eigenvalues EBANDS = -735.74697435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.53176952 eV
energy without entropy = 186.56919426 energy(sigma->0) = 186.54424443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.3217147E-02 (-0.1006297E-01)
number of electron 136.0000000 magnetization
augmentation part -9.1204568 magnetization
Broyden mixing:
rms(total) = 0.96838E-01 rms(broyden)= 0.96554E-01
rms(prec ) = 0.11355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
2.1725 2.1725 1.4029 0.8176 0.8176 0.5661 0.4843 0.4843 0.1761 0.3849
0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2408.38147757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34759164
PAW double counting = 35508.66615733 -34962.49324709
entropy T*S EENTRO = -0.04931477
eigenvalues EBANDS = -733.65768589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.53498666 eV
energy without entropy = 186.58430143 energy(sigma->0) = 186.55142492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.1125612E-02 (-0.8243958E-02)
number of electron 135.9999999 magnetization
augmentation part -9.0632137 magnetization
Broyden mixing:
rms(total) = 0.86143E-01 rms(broyden)= 0.85840E-01
rms(prec ) = 0.10440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
2.3000 2.3000 1.4277 0.9592 0.7997 0.7997 0.5460 0.5460 0.1761 0.4040
0.3855 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2408.32538247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.35429839
PAW double counting = 35484.26701771 -34938.08927623
entropy T*S EENTRO = -0.03681162
eigenvalues EBANDS = -733.72553424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.53386105 eV
energy without entropy = 186.57067267 energy(sigma->0) = 186.54613159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.5573266E-03 (-0.4379547E-02)
number of electron 136.0000000 magnetization
augmentation part -9.1129994 magnetization
Broyden mixing:
rms(total) = 0.70786E-01 rms(broyden)= 0.70569E-01
rms(prec ) = 0.84228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.3971 2.3971 1.6552 1.3003 0.7745 0.7745 0.5226 0.5226 0.5115 0.1761
0.3813 0.3813 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2409.47239272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29757851
PAW double counting = 35446.56203230 -34900.38402520
entropy T*S EENTRO = -0.04624738
eigenvalues EBANDS = -732.62663106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.53330373 eV
energy without entropy = 186.57955111 energy(sigma->0) = 186.54871952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 771
total energy-change (2. order) : 0.1006434E-02 (-0.1211930E-02)
number of electron 136.0000000 magnetization
augmentation part -9.0959076 magnetization
Broyden mixing:
rms(total) = 0.17338E-01 rms(broyden)= 0.17242E-01
rms(prec ) = 0.20918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.6374 2.3511 1.6587 1.3441 0.8246 0.8246 0.6297 0.6297 0.5039 0.5039
0.1761 0.3793 0.3793 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -733.28964140
-Hartree energ DENC = -2409.85708597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27964099
PAW double counting = 35433.49236391 -34887.30714026
entropy T*S EENTRO = -0.04131616
eigenvalues EBANDS = -732.27101667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.53431016 eV
energy without entropy = 186.57562632 energy(sigma->0) = 186.54808221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------