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 2023.05.27 16:31:50
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 190
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 = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.312 0.536 0.380- 19 2.00 8 2.00 11 2.08 7 2.18 12 2.18 20 2.19 2 3.22
2 0.328 0.508 0.555- 10 1.97 9 1.98 7 2.01 12 2.02 1 3.22
3 0.832 0.008 0.487- 7 2.02 12 2.03 8 2.06 10 2.14 9 2.19 11 2.23
4 0.246 0.062 0.116- 16 2.02 13 2.03 17 2.10 15 2.11 18 2.16 14 2.18
5 0.743 0.562 0.047- 14 1.97 18 1.97 13 2.01 16 2.02 6 3.20
6 0.760 0.574 0.221- 19 1.98 17 2.02 15 2.06 16 2.16 13 2.16 20 2.22 5 3.20
7 0.526 0.714 0.474- 2 2.01 3 2.02 1 2.18
8 0.025 0.840 0.396- 1 2.00 3 2.06
9 0.046 0.803 0.578- 2 1.98 3 2.19
10 0.617 0.218 0.574- 2 1.97 3 2.14
11 0.595 0.208 0.396- 22 1.00 1 2.08 3 2.23
12 0.119 0.321 0.473- 2 2.02 3 2.03 1 2.18
13 0.956 0.372 0.128- 5 2.01 4 2.03 6 2.16
14 0.450 0.279 0.026- 5 1.97 4 2.18
15 0.468 0.261 0.201- 6 2.06 4 2.11
16 0.540 0.759 0.129- 4 2.02 5 2.02 6 2.16
17 0.034 0.896 0.206- 6 2.02 4 2.10
18 0.021 0.864 0.027- 5 1.97 4 2.16
19 0.537 0.729 0.303- 6 1.98 1 2.00
20 0.032 0.346 0.299- 21 1.00 1 2.19 6 2.22
21 0.118 0.185 0.271- 20 1.00
22 0.738 0.204 0.355- 11 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.311520910 0.536360690 0.379892770
0.327963390 0.508370070 0.555186250
0.832476030 0.007735920 0.486958780
0.246181740 0.062232080 0.115770530
0.743278390 0.562019890 0.046736250
0.759651860 0.574280630 0.220615760
0.526188570 0.714006430 0.474000110
0.025046900 0.840066840 0.396065670
0.046110310 0.802516820 0.578377580
0.617025220 0.217681790 0.574104040
0.595322320 0.207521550 0.395557790
0.119339170 0.321317310 0.472558580
0.955818620 0.372421490 0.128041760
0.450415820 0.278507220 0.025523170
0.467961560 0.261436210 0.200850660
0.540382460 0.758782250 0.129310220
0.033640260 0.895573090 0.206212850
0.020693980 0.863820220 0.027186820
0.537356180 0.729143280 0.302511960
0.031632530 0.345683490 0.299085020
0.117920860 0.184609840 0.271301680
0.737503170 0.204288940 0.355127690
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.018142801 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.018142801
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 2.000000
-0.200000 0.000000 0.333333 2.000000
0.000000 -0.200000 0.333333 2.000000
0.400000 0.000000 0.333333 2.000000
0.000000 0.400000 0.333333 2.000000
-0.400000 0.000000 0.333333 2.000000
0.000000 -0.400000 0.333333 2.000000
0.200000 0.200000 0.333333 2.000000
-0.200000 0.200000 0.333333 2.000000
-0.200000 -0.200000 0.333333 2.000000
0.200000 -0.200000 0.333333 2.000000
0.400000 0.200000 0.333333 2.000000
-0.200000 0.400000 0.333333 2.000000
-0.400000 -0.200000 0.333333 2.000000
0.200000 -0.400000 0.333333 2.000000
-0.400000 0.200000 -0.333333 2.000000
0.200000 0.400000 -0.333333 2.000000
0.400000 -0.200000 -0.333333 2.000000
-0.200000 -0.400000 -0.333333 2.000000
0.400000 0.400000 0.333333 2.000000
-0.400000 0.400000 0.333333 2.000000
-0.400000 -0.400000 0.333333 2.000000
0.400000 -0.400000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042218 0.000000 0.000000 2.000000
0.000000 0.042218 0.000000 2.000000
0.084437 0.000000 0.000000 2.000000
0.000000 0.084437 0.000000 2.000000
0.042218 0.042218 0.000000 2.000000
-0.042218 0.042218 0.000000 2.000000
0.084437 0.042218 0.000000 2.000000
-0.042218 0.084437 0.000000 2.000000
-0.084437 0.042218 0.000000 2.000000
0.042218 0.084437 0.000000 2.000000
0.084437 0.084437 0.000000 2.000000
-0.084437 0.084437 0.000000 2.000000
0.000000 0.000000 0.018143 2.000000
0.042218 0.000000 0.018143 2.000000
0.000000 0.042218 0.018143 2.000000
-0.042218 0.000000 0.018143 2.000000
0.000000 -0.042218 0.018143 2.000000
0.084437 0.000000 0.018143 2.000000
0.000000 0.084437 0.018143 2.000000
-0.084437 0.000000 0.018143 2.000000
0.000000 -0.084437 0.018143 2.000000
0.042218 0.042218 0.018143 2.000000
-0.042218 0.042218 0.018143 2.000000
-0.042218 -0.042218 0.018143 2.000000
0.042218 -0.042218 0.018143 2.000000
0.084437 0.042218 0.018143 2.000000
-0.042218 0.084437 0.018143 2.000000
-0.084437 -0.042218 0.018143 2.000000
0.042218 -0.084437 0.018143 2.000000
-0.084437 0.042218 -0.018143 2.000000
0.042218 0.084437 -0.018143 2.000000
0.084437 -0.042218 -0.018143 2.000000
-0.042218 -0.084437 -0.018143 2.000000
0.084437 0.084437 0.018143 2.000000
-0.084437 0.084437 0.018143 2.000000
-0.084437 -0.084437 0.018143 2.000000
0.084437 -0.084437 0.018143 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 190; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.04221841 0.00000000 0.00000000 0.027
0.00000000 0.04221841 0.00000000 0.027
0.08443682 0.00000000 0.00000000 0.027
0.00000000 0.08443682 0.00000000 0.027
0.04221841 0.04221841 0.00000000 0.027
-0.04221841 0.04221841 0.00000000 0.027
0.08443682 0.04221841 0.00000000 0.027
-0.04221841 0.08443682 0.00000000 0.027
-0.08443682 0.04221841 0.00000000 0.027
0.04221841 0.08443682 0.00000000 0.027
0.08443682 0.08443682 0.00000000 0.027
-0.08443682 0.08443682 0.00000000 0.027
0.00000000 0.00000000 0.01814280 0.027
0.04221841 0.00000000 0.01814280 0.027
0.00000000 0.04221841 0.01814280 0.027
-0.04221841 0.00000000 0.01814280 0.027
0.00000000 -0.04221841 0.01814280 0.027
0.08443682 0.00000000 0.01814280 0.027
0.00000000 0.08443682 0.01814280 0.027
-0.08443682 0.00000000 0.01814280 0.027
0.00000000 -0.08443682 0.01814280 0.027
0.04221841 0.04221841 0.01814280 0.027
-0.04221841 0.04221841 0.01814280 0.027
-0.04221841 -0.04221841 0.01814280 0.027
0.04221841 -0.04221841 0.01814280 0.027
0.08443682 0.04221841 0.01814280 0.027
-0.04221841 0.08443682 0.01814280 0.027
-0.08443682 -0.04221841 0.01814280 0.027
0.04221841 -0.08443682 0.01814280 0.027
-0.08443682 0.04221841 -0.01814280 0.027
0.04221841 0.08443682 -0.01814280 0.027
0.08443682 -0.04221841 -0.01814280 0.027
-0.04221841 -0.08443682 -0.01814280 0.027
0.08443682 0.08443682 0.01814280 0.027
-0.08443682 0.08443682 0.01814280 0.027
-0.08443682 -0.08443682 0.01814280 0.027
0.08443682 -0.08443682 0.01814280 0.027
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.027
-0.20000000 0.20000000 0.00000000 0.027
0.40000000 0.20000000 0.00000000 0.027
-0.20000000 0.40000000 0.00000000 0.027
-0.40000000 0.20000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.027
0.40000000 0.40000000 0.00000000 0.027
-0.40000000 0.40000000 0.00000000 0.027
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.027
0.00000000 0.20000000 0.33333333 0.027
-0.20000000 0.00000000 0.33333333 0.027
0.00000000 -0.20000000 0.33333333 0.027
0.40000000 0.00000000 0.33333333 0.027
0.00000000 0.40000000 0.33333333 0.027
-0.40000000 0.00000000 0.33333333 0.027
0.00000000 -0.40000000 0.33333333 0.027
0.20000000 0.20000000 0.33333333 0.027
-0.20000000 0.20000000 0.33333333 0.027
-0.20000000 -0.20000000 0.33333333 0.027
0.20000000 -0.20000000 0.33333333 0.027
0.40000000 0.20000000 0.33333333 0.027
-0.20000000 0.40000000 0.33333333 0.027
-0.40000000 -0.20000000 0.33333333 0.027
0.20000000 -0.40000000 0.33333333 0.027
-0.40000000 0.20000000 -0.33333333 0.027
0.20000000 0.40000000 -0.33333333 0.027
0.40000000 -0.20000000 -0.33333333 0.027
-0.20000000 -0.40000000 -0.33333333 0.027
0.40000000 0.40000000 0.33333333 0.027
-0.40000000 0.40000000 0.33333333 0.027
-0.40000000 -0.40000000 0.33333333 0.027
0.40000000 -0.40000000 0.33333333 0.027
position of ions in fractional coordinates (direct lattice)
0.31152091 0.53636069 0.37989277
0.32796339 0.50837007 0.55518625
0.83247603 0.00773592 0.48695878
0.24618174 0.06223208 0.11577053
0.74327839 0.56201989 0.04673625
0.75965186 0.57428063 0.22061576
0.52618857 0.71400643 0.47400011
0.02504690 0.84006684 0.39606567
0.04611031 0.80251682 0.57837758
0.61702522 0.21768179 0.57410404
0.59532232 0.20752155 0.39555779
0.11933917 0.32131731 0.47255858
0.95581862 0.37242149 0.12804176
0.45041582 0.27850722 0.02552317
0.46796156 0.26143621 0.20085066
0.54038246 0.75878225 0.12931022
0.03364026 0.89557309 0.20621285
0.02069398 0.86382022 0.02718682
0.53735618 0.72914328 0.30251196
0.03163253 0.34568349 0.29908502
0.11792086 0.18460984 0.27130168
0.73750317 0.20428894 0.35512769
position of ions in cartesian coordinates (Angst):
1.47575866 2.54088541 6.97967869
1.55365113 2.40828628 10.20030373
3.94366372 0.03664714 8.94677679
1.16622937 0.29481017 2.12702416
3.52111042 2.66243996 0.85867390
3.59867597 2.72052240 4.05332041
2.49269733 3.38244124 8.70869026
0.11865393 3.97962344 7.27681950
0.21843699 3.80173886 10.62639247
2.92301506 1.03121741 10.54787574
2.82020257 0.98308561 7.26748834
0.56534187 1.52216685 8.68220538
4.52797087 1.76426115 2.35248053
2.13374135 1.31936390 0.46893108
2.21686026 1.23849391 3.69018097
2.55993762 3.59455639 2.37578564
0.15936299 4.24257153 3.78869920
0.09803297 4.09214961 0.49949692
2.54560131 3.45414859 5.55797964
0.14985184 1.63759603 5.49501729
0.55862295 0.87454666 4.98456065
3.49375164 0.96777187 6.52467582
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7487
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7487
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7508
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7508
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7473
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7473
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7529
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7529
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7529
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7529
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7445
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7445
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7516
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7494
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7494
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7494
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7494
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7515
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7515
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7515
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7515
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7481
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7481
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7481
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7481
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7496
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7496
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7496
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7496
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7496
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7496
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7496
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7496
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7473
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7473
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7473
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7473
maximum and minimum number of plane-waves per node : 7529 7445
maximum number of plane-waves: 7529
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 296880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1361
Maximum index for augmentation-charges 2734 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7978
total energy-change (2. order) : 0.2587995E+04 (-0.6603826E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27677.20698219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.84138337
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00048919
eigenvalues EBANDS = 680.61110894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2587.99511837 eV
energy without entropy = 2587.99462918 energy(sigma->0) = 2587.99495530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8848
total energy-change (2. order) :-0.2203520E+04 (-0.2124233E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27677.20698219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.84138337
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00524095
eigenvalues EBANDS = -1522.90297481
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.47530448 eV
energy without entropy = 384.48054542 energy(sigma->0) = 384.47705146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8594
total energy-change (2. order) :-0.4836235E+03 (-0.4739097E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27677.20698219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.84138337
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00051175
eigenvalues EBANDS = -2006.53120929
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.14820080 eV
energy without entropy = -99.14768906 energy(sigma->0) = -99.14803022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.4210454E+02 (-0.4122528E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27677.20698219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.84138337
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04307166
eigenvalues EBANDS = -2048.59318818
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25273960 eV
energy without entropy = -141.20966795 energy(sigma->0) = -141.23838238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.1709133E+01 (-0.1698591E+01)
number of electron 169.9999923 magnetization
augmentation part 56.8257506 magnetization
Broyden mixing:
rms(total) = 0.27096E+01 rms(broyden)= 0.27074E+01
rms(prec ) = 0.30152E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27677.20698219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.84138337
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04323448
eigenvalues EBANDS = -2050.30215856
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.96187281 eV
energy without entropy = -142.91863833 energy(sigma->0) = -142.94746132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12544
total energy-change (2. order) : 0.1780761E+02 (-0.1016222E+02)
number of electron 169.9999935 magnetization
augmentation part 54.2207830 magnetization
Broyden mixing:
rms(total) = 0.15366E+01 rms(broyden)= 0.15319E+01
rms(prec ) = 0.17681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27857.56258780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.96273390
PAW double counting = 16472.41379111 -16705.56108299
entropy T*S EENTRO = 0.02269936
eigenvalues EBANDS = -1880.76433603
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.15426360 eV
energy without entropy = -125.17696295 energy(sigma->0) = -125.16183005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) :-0.7176788E+00 (-0.6395926E+01)
number of electron 169.9999951 magnetization
augmentation part 54.2176076 magnetization
Broyden mixing:
rms(total) = 0.12352E+01 rms(broyden)= 0.12307E+01
rms(prec ) = 0.14091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
0.8997 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27854.47569147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.97008327
PAW double counting = 17672.68275609 -17908.33672516
entropy T*S EENTRO = -0.03350384
eigenvalues EBANDS = -1882.01338018
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.87194244 eV
energy without entropy = -125.83843860 energy(sigma->0) = -125.86077450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 12082
total energy-change (2. order) : 0.2309607E+01 (-0.1068946E+01)
number of electron 169.9999937 magnetization
augmentation part 54.2609681 magnetization
Broyden mixing:
rms(total) = 0.85771E+00 rms(broyden)= 0.85557E+00
rms(prec ) = 0.10146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
0.8560 0.5349 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27851.59393681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75293006
PAW double counting = 18372.24897593 -18610.24001885
entropy T*S EENTRO = -0.02317576
eigenvalues EBANDS = -1880.04162916
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.56233573 eV
energy without entropy = -123.53915997 energy(sigma->0) = -123.55461048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) : 0.3871041E+00 (-0.9297348E+00)
number of electron 169.9999940 magnetization
augmentation part 54.2513649 magnetization
Broyden mixing:
rms(total) = 0.69952E+00 rms(broyden)= 0.69674E+00
rms(prec ) = 0.78182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
1.1858 1.1858 0.4932 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27863.69300029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.63633826
PAW double counting = 18658.80503677 -18897.84966009
entropy T*S EENTRO = -0.00426203
eigenvalues EBANDS = -1866.40420315
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.17523168 eV
energy without entropy = -123.17096964 energy(sigma->0) = -123.17381100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.1590942E+01 (-0.1881402E+01)
number of electron 169.9999940 magnetization
augmentation part 54.2821448 magnetization
Broyden mixing:
rms(total) = 0.12235E+01 rms(broyden)= 0.12189E+01
rms(prec ) = 0.15191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
1.7433 1.0772 0.3959 0.3959 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27869.71094659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.47246078
PAW double counting = 19320.29865431 -19561.94241768
entropy T*S EENTRO = -0.00791503
eigenvalues EBANDS = -1859.21052841
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.76617377 eV
energy without entropy = -124.75825874 energy(sigma->0) = -124.76353542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) : 0.1355024E+01 (-0.8855947E+00)
number of electron 169.9999957 magnetization
augmentation part 54.3013148 magnetization
Broyden mixing:
rms(total) = 0.93350E+00 rms(broyden)= 0.92755E+00
rms(prec ) = 0.10926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
1.7461 1.0567 0.3687 0.3687 0.2289 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27869.72573620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.48847126
PAW double counting = 19761.58886142 -20005.01742152
entropy T*S EENTRO = -0.00732248
eigenvalues EBANDS = -1856.07252136
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.41115002 eV
energy without entropy = -123.40382754 energy(sigma->0) = -123.40870919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) : 0.1729023E+00 (-0.2592643E+00)
number of electron 169.9999943 magnetization
augmentation part 54.2778763 magnetization
Broyden mixing:
rms(total) = 0.56085E+00 rms(broyden)= 0.55801E+00
rms(prec ) = 0.73378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.9318 1.0536 0.4397 0.4397 0.2589 0.2589 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27869.64495811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51646103
PAW double counting = 19767.88092107 -20011.28151257
entropy T*S EENTRO = -0.04090413
eigenvalues EBANDS = -1856.00277389
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.23824775 eV
energy without entropy = -123.19734362 energy(sigma->0) = -123.22461304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 13424
total energy-change (2. order) :-0.3823005E-01 (-0.4569867E+00)
number of electron 169.9999952 magnetization
augmentation part 54.2804353 magnetization
Broyden mixing:
rms(total) = 0.83180E+00 rms(broyden)= 0.82954E+00
rms(prec ) = 0.10026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.0198 1.0262 0.6231 0.6231 0.4163 0.4163 0.2581 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27873.62623693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54714473
PAW double counting = 19861.50648778 -20105.24827167
entropy T*S EENTRO = -0.02095829
eigenvalues EBANDS = -1851.76916227
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.27647780 eV
energy without entropy = -123.25551950 energy(sigma->0) = -123.26949170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 13688
total energy-change (2. order) : 0.2870806E+00 (-0.1289881E+00)
number of electron 169.9999942 magnetization
augmentation part 54.2442936 magnetization
Broyden mixing:
rms(total) = 0.30643E+00 rms(broyden)= 0.30340E+00
rms(prec ) = 0.40759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.2565 0.9998 0.6384 0.6384 0.5096 0.5096 0.4497 0.2545 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27878.29095602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.66189275
PAW double counting = 19954.70209944 -20198.73389414
entropy T*S EENTRO = -0.03507167
eigenvalues EBANDS = -1846.62798641
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.98939720 eV
energy without entropy = -122.95432553 energy(sigma->0) = -122.97770664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2092528E+00 (-0.1261956E+00)
number of electron 169.9999947 magnetization
augmentation part 54.2431798 magnetization
Broyden mixing:
rms(total) = 0.66642E+00 rms(broyden)= 0.66563E+00
rms(prec ) = 0.82952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.3335 1.0558 0.8904 0.8904 0.4685 0.4685 0.4420 0.4420 0.2509 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27878.29672286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.73112771
PAW double counting = 20063.71107243 -20308.27142380
entropy T*S EENTRO = -0.02729627
eigenvalues EBANDS = -1846.37992608
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.19865002 eV
energy without entropy = -123.17135375 energy(sigma->0) = -123.18955127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.1847108E+00 (-0.2331357E-01)
number of electron 169.9999945 magnetization
augmentation part 54.2332851 magnetization
Broyden mixing:
rms(total) = 0.46635E+00 rms(broyden)= 0.46622E+00
rms(prec ) = 0.59663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.3546 1.0825 0.9940 0.9940 0.5350 0.5350 0.4563 0.4563 0.3751 0.2516
0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27879.59600348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75740760
PAW double counting = 20085.15050126 -20329.93023627
entropy T*S EENTRO = -0.03046481
eigenvalues EBANDS = -1844.69966241
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.01393924 eV
energy without entropy = -122.98347444 energy(sigma->0) = -123.00378431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) : 0.2147689E-01 (-0.4663621E-02)
number of electron 169.9999944 magnetization
augmentation part 54.2327574 magnetization
Broyden mixing:
rms(total) = 0.40898E+00 rms(broyden)= 0.40890E+00
rms(prec ) = 0.53961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.3609 1.0793 1.0793 1.0344 0.6735 0.4594 0.4594 0.4883 0.4883 0.2512
0.3441 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27879.72796661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.76550108
PAW double counting = 20085.30092046 -20330.18515546
entropy T*S EENTRO = -0.02985153
eigenvalues EBANDS = -1844.45042914
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.99246236 eV
energy without entropy = -122.96261082 energy(sigma->0) = -122.98251184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 13376
total energy-change (2. order) : 0.8455973E-01 (-0.1927303E-01)
number of electron 169.9999941 magnetization
augmentation part 54.2316318 magnetization
Broyden mixing:
rms(total) = 0.21110E+00 rms(broyden)= 0.21018E+00
rms(prec ) = 0.28491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.3630 1.1613 1.1613 1.0690 0.6463 0.6463 0.4532 0.4532 0.4415 0.4415
0.2518 0.0989 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27880.87654065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.77859268
PAW double counting = 20083.54249852 -20328.47845861
entropy T*S EENTRO = -0.03015901
eigenvalues EBANDS = -1843.17835441
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.90790263 eV
energy without entropy = -122.87774362 energy(sigma->0) = -122.89784963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.5547805E-02 (-0.1458280E-02)
number of electron 169.9999941 magnetization
augmentation part 54.2300605 magnetization
Broyden mixing:
rms(total) = 0.20951E+00 rms(broyden)= 0.20949E+00
rms(prec ) = 0.28832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.3523 1.2797 1.2797 1.1057 0.6759 0.6759 0.4600 0.4600 0.5227 0.5227
0.4658 0.2520 0.0989 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27880.70529013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78208706
PAW double counting = 20082.47493846 -20327.43952986
entropy T*S EENTRO = -0.02818388
eigenvalues EBANDS = -1843.33199093
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.91345043 eV
energy without entropy = -122.88526655 energy(sigma->0) = -122.90405581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 13928
total energy-change (2. order) : 0.1607264E-01 (-0.2028883E-02)
number of electron 169.9999940 magnetization
augmentation part 54.2302316 magnetization
Broyden mixing:
rms(total) = 0.15297E+00 rms(broyden)= 0.15287E+00
rms(prec ) = 0.20767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7794
2.3279 1.5095 1.5095 1.0943 0.8867 0.8867 0.4631 0.4631 0.5499 0.5499
0.4497 0.4497 0.2518 0.0989 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27880.71812727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78279053
PAW double counting = 20080.68050032 -20325.67532976
entropy T*S EENTRO = -0.02978539
eigenvalues EBANDS = -1843.27194508
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89737780 eV
energy without entropy = -122.86759240 energy(sigma->0) = -122.88744933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) : 0.8741262E-02 (-0.2404668E-02)
number of electron 169.9999940 magnetization
augmentation part 54.2303691 magnetization
Broyden mixing:
rms(total) = 0.86383E-01 rms(broyden)= 0.86125E-01
rms(prec ) = 0.11341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
2.3416 1.5315 1.5315 1.0349 0.8941 0.8941 0.6304 0.6304 0.4621 0.4621
0.4750 0.4750 0.4187 0.2518 0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27880.98506816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78813245
PAW double counting = 20077.59455703 -20322.62459087
entropy T*S EENTRO = -0.03149693
eigenvalues EBANDS = -1842.96468891
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88863653 eV
energy without entropy = -122.85713960 energy(sigma->0) = -122.87813756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.6003086E-03 (-0.5763859E-03)
number of electron 169.9999939 magnetization
augmentation part 54.2296898 magnetization
Broyden mixing:
rms(total) = 0.58630E-01 rms(broyden)= 0.58521E-01
rms(prec ) = 0.78841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.3938 1.6434 1.6434 1.0782 1.0160 1.0160 0.7925 0.7925 0.4627 0.4627
0.5406 0.5406 0.4491 0.4491 0.2518 0.0989 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27881.75629556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.80098277
PAW double counting = 20077.65218285 -20322.69542652
entropy T*S EENTRO = -0.03115427
eigenvalues EBANDS = -1842.19404498
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88923684 eV
energy without entropy = -122.85808258 energy(sigma->0) = -122.87885209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) : 0.7343789E-04 (-0.7703958E-03)
number of electron 169.9999939 magnetization
augmentation part 54.2270384 magnetization
Broyden mixing:
rms(total) = 0.25616E-01 rms(broyden)= 0.25226E-01
rms(prec ) = 0.36572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
2.4653 2.1190 2.1190 1.4239 1.0048 1.0048 0.7709 0.7709 0.4630 0.4630
0.5974 0.5974 0.5011 0.5011 0.4323 0.2518 0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27882.93410291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.81943649
PAW double counting = 20079.26878264 -20324.32869678
entropy T*S EENTRO = -0.02985247
eigenvalues EBANDS = -1841.01924924
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88916341 eV
energy without entropy = -122.85931093 energy(sigma->0) = -122.87921258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 9602
total energy-change (2. order) :-0.8493842E-03 (-0.2045481E-03)
number of electron 169.9999939 magnetization
augmentation part 54.2269123 magnetization
Broyden mixing:
rms(total) = 0.34440E-01 rms(broyden)= 0.34393E-01
rms(prec ) = 0.46540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8662
2.4541 1.9546 1.9546 1.6246 1.0159 1.0159 0.9322 0.7688 0.7688 0.4625
0.4625 0.5215 0.5215 0.5008 0.5008 0.4480 0.2518 0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27884.22936183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.82819837
PAW double counting = 20080.50890231 -20325.59991654
entropy T*S EENTRO = -0.02961402
eigenvalues EBANDS = -1839.70273994
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89001279 eV
energy without entropy = -122.86039877 energy(sigma->0) = -122.88014145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.5925553E-04 (-0.8955235E-03)
number of electron 169.9999939 magnetization
augmentation part 54.2270332 magnetization
Broyden mixing:
rms(total) = 0.27858E-01 rms(broyden)= 0.27612E-01
rms(prec ) = 0.35031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
2.3163 2.3163 1.8719 1.8719 0.9889 0.9889 0.8998 0.7304 0.7304 0.4629
0.4629 0.4933 0.4933 0.4969 0.4969 0.0989 0.2518 0.4262 0.3841 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27884.79565924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.83380419
PAW double counting = 20078.76751483 -20323.86838447
entropy T*S EENTRO = -0.03213982
eigenvalues EBANDS = -1839.12972639
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89007204 eV
energy without entropy = -122.85793223 energy(sigma->0) = -122.87935877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 9340
total energy-change (2. order) : 0.1634660E-03 (-0.2010745E-03)
number of electron 169.9999939 magnetization
augmentation part 54.2269314 magnetization
Broyden mixing:
rms(total) = 0.18592E-01 rms(broyden)= 0.18485E-01
rms(prec ) = 0.27790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
2.4404 2.4404 1.9639 1.9639 0.9535 0.9535 0.9828 0.9828 0.5751 0.5751
0.4624 0.4624 0.6286 0.6286 0.5226 0.5226 0.4978 0.4551 0.2518 0.0989
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27885.22800822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.83541681
PAW double counting = 20077.69543811 -20322.79929308
entropy T*S EENTRO = -0.03152355
eigenvalues EBANDS = -1838.69645751
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88990858 eV
energy without entropy = -122.85838503 energy(sigma->0) = -122.87940073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 9738
total energy-change (2. order) :-0.3742795E-04 (-0.2049146E-03)
number of electron 169.9999938 magnetization
augmentation part 54.2271636 magnetization
Broyden mixing:
rms(total) = 0.14895E-01 rms(broyden)= 0.14786E-01
rms(prec ) = 0.18366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
2.6708 2.6708 1.9559 1.9559 1.2406 0.9419 0.9419 0.8646 0.8646 0.5627
0.5627 0.6577 0.6577 0.4624 0.4624 0.5313 0.5313 0.5229 0.4515 0.2518
0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27885.94550405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.83465818
PAW double counting = 20076.17334387 -20321.27416167
entropy T*S EENTRO = -0.03037004
eigenvalues EBANDS = -1837.98243116
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88994601 eV
energy without entropy = -122.85957596 energy(sigma->0) = -122.87982266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 8730
total energy-change (2. order) :-0.3013509E-03 (-0.4796047E-04)
number of electron 169.9999939 magnetization
augmentation part 54.2273769 magnetization
Broyden mixing:
rms(total) = 0.14138E-01 rms(broyden)= 0.14128E-01
rms(prec ) = 0.20232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
3.0049 2.4917 2.0598 2.0598 1.3523 0.9904 0.9904 0.8935 0.8535 0.8535
0.5605 0.5605 0.4623 0.4623 0.6425 0.6425 0.5256 0.5256 0.5293 0.4503
0.2518 0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27886.73826419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.83766978
PAW double counting = 20075.65727031 -20320.75689277
entropy T*S EENTRO = -0.03098333
eigenvalues EBANDS = -1837.19356601
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89024736 eV
energy without entropy = -122.85926403 energy(sigma->0) = -122.87991958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 8136
total energy-change (2. order) :-0.6499672E-04 (-0.7333038E-04)
number of electron 169.9999939 magnetization
augmentation part 54.2273474 magnetization
Broyden mixing:
rms(total) = 0.43234E-02 rms(broyden)= 0.42148E-02
rms(prec ) = 0.50963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
3.3086 2.4200 1.9918 1.9918 1.4358 1.4358 0.9278 0.9278 0.9525 0.9525
0.5666 0.5666 0.6392 0.6392 0.4623 0.4623 0.5388 0.5388 0.5143 0.5143
0.4477 0.2518 0.0989 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27887.41298454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.84005270
PAW double counting = 20075.49228721 -20320.58290782
entropy T*S EENTRO = -0.03061965
eigenvalues EBANDS = -1836.53065911
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89031235 eV
energy without entropy = -122.85969271 energy(sigma->0) = -122.88010581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) :-0.2084295E-03 (-0.3144392E-04)
number of electron 169.9999939 magnetization
augmentation part 54.2272743 magnetization
Broyden mixing:
rms(total) = 0.80921E-02 rms(broyden)= 0.80523E-02
rms(prec ) = 0.11717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
3.4174 2.4129 2.0349 2.0349 1.8066 1.8066 0.9727 0.9727 0.8656 0.8656
0.5612 0.5612 0.6620 0.6620 0.4623 0.4623 0.6024 0.6024 0.5709 0.5286
0.5286 0.4490 0.0989 0.2518 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27887.92184981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.84193687
PAW double counting = 20075.58686849 -20320.67039181
entropy T*S EENTRO = -0.03026876
eigenvalues EBANDS = -1836.03133462
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89052078 eV
energy without entropy = -122.86025202 energy(sigma->0) = -122.88043120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) :-0.5591191E-05 (-0.6825154E-04)
number of electron 169.9999939 magnetization
augmentation part 54.2272968 magnetization
Broyden mixing:
rms(total) = 0.63141E-02 rms(broyden)= 0.62608E-02
rms(prec ) = 0.87226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
4.7560 2.5627 2.3466 2.1068 2.1068 1.2757 1.1503 1.1503 0.9389 0.9389
0.5634 0.5634 0.4623 0.4623 0.6494 0.6494 0.6702 0.6036 0.6036 0.5300
0.5300 0.5357 0.4498 0.0989 0.2518 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27888.05349096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.84235708
PAW double counting = 20075.79503522 -20320.87537160
entropy T*S EENTRO = -0.03071363
eigenvalues EBANDS = -1835.90286134
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89052638 eV
energy without entropy = -122.85981275 energy(sigma->0) = -122.88028850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.4368064E-04 (-0.1671843E-04)
number of electron 169.9999939 magnetization
augmentation part 54.2274354 magnetization
Broyden mixing:
rms(total) = 0.31059E-02 rms(broyden)= 0.30600E-02
rms(prec ) = 0.40321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
5.3477 2.5083 2.0767 2.0767 2.1938 1.3445 1.3445 1.1356 0.9385 0.9385
0.8539 0.5626 0.5626 0.4623 0.4623 0.6600 0.6600 0.5931 0.5931 0.5580
0.5580 0.5363 0.5363 0.4494 0.0989 0.2518 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27888.22147710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.84233246
PAW double counting = 20075.76430488 -20320.84287450
entropy T*S EENTRO = -0.03089267
eigenvalues EBANDS = -1835.73648199
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89057006 eV
energy without entropy = -122.85967739 energy(sigma->0) = -122.88027250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 5624
total energy-change (2. order) :-0.1548386E-05 (-0.1819849E-05)
number of electron 169.9999939 magnetization
augmentation part 54.2274354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 11328.49402176
-Hartree energ DENC = -27888.27471178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.84260842
PAW double counting = 20075.73436532 -20320.81238133
entropy T*S EENTRO = -0.03081215
eigenvalues EBANDS = -1835.68415894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.89057160 eV
energy without entropy = -122.85975945 energy(sigma->0) = -122.88030089
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 333.57169 333.57169 333.57169
Ewald 19562.01765 19346.50652-27580.04983 -11.42749 59.67959 -161.53389
Hartree 24601.55801 24458.63074-21171.00889 5.50303 23.62754 -70.52337
E(xc) -852.89947 -853.01385 -852.89277 -0.02701 0.24132 -0.55649
Local -47273.30010-46919.99787 45653.97663 -2.63077 -75.12093 220.87207
n-local 14.84576 11.57981 2.94920 0.54717 1.69422 -4.16953
augment 1194.11280 1194.81283 1196.19132 0.57508 -0.89010 1.64926
Kinetic 2411.12890 2420.93447 2408.82943 5.97626 -8.94145 11.02595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9647508 -6.9756559 -8.4332170 -1.4837320 0.2901863 -3.2360147
in kB -34.8351854 -27.1059700 -32.7697540 -5.7654787 1.1276047 -12.5744903
external PRESSURE = -31.5703031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
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0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.175E+02 0.289E+02 -.583E+03 -.169E+02 -.247E+02 0.581E+03 -.812E+00 -.453E+01 0.120E+01 -.447E-02 -.207E-01 0.145E+00
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0.508E+01 -.741E+01 -.195E+04 -.382E+01 0.583E+01 0.194E+04 -.140E+01 0.156E+01 0.229E+01 -.523E-02 0.564E-02 0.165E+00
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-.108E+01 0.377E+01 0.285E+04 0.796E+00 -.362E+01 -.284E+04 0.262E+00 -.104E+00 -.575E+01 -.521E-03 0.526E-03 -.558E-01
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0.602E+02 -.635E+02 -.131E+04 -.709E+02 0.754E+02 0.133E+04 0.107E+02 -.118E+02 -.188E+02 -.507E-03 0.880E-03 0.140E-01
-.554E+02 0.551E+02 -.130E+04 0.660E+02 -.662E+02 0.132E+04 -.105E+02 0.111E+02 -.187E+02 0.419E-03 -.159E-02 0.153E-01
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0.461E+02 0.333E+02 -.707E+03 -.477E+02 -.333E+02 0.700E+03 0.150E+01 0.130E+00 0.753E+01 -.685E-03 0.111E-02 0.656E-01
-.475E+02 0.293E+02 0.724E+03 0.494E+02 -.299E+02 -.717E+03 -.198E+01 0.802E+00 -.699E+01 0.321E-03 0.434E-03 -.129E-01
0.627E+02 0.589E+02 0.131E+04 -.749E+02 -.697E+02 -.133E+04 0.122E+02 0.107E+02 0.183E+02 -.430E-03 -.898E-04 -.285E-01
0.262E+02 0.654E+02 0.279E+03 -.304E+02 -.720E+02 -.271E+03 0.439E+01 0.668E+01 -.878E+01 -.790E-03 -.209E-02 -.147E-02
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0.129E+02 0.872E+02 -.106E+02 -.260E+02 -.744E+02 0.244E+02 0.129E+02 -.126E+02 -.139E+02 -.593E-03 -.442E-02 0.304E-01
-.286E+02 0.561E+02 0.354E+02 0.314E+02 -.617E+02 -.389E+02 -.296E+01 0.564E+01 0.372E+01 -.345E-03 -.582E-03 0.327E-02
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-----------------------------------------------------------------------------------------------
-.329E+02 0.393E+02 0.309E+02 0.213E-13 0.266E-13 0.824E-12 0.330E+02 -.393E+02 -.315E+02 0.553E-02 -.192E-01 0.558E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.47576 2.54089 6.97968 -0.183788 -0.315442 -0.088144
1.55365 2.40829 10.20030 0.025490 0.055417 0.024551
3.94366 0.03665 8.94678 -0.146290 -0.008266 0.183557
1.16623 0.29481 2.12702 -0.027396 0.081065 -0.067268
3.52111 2.66244 0.85867 -0.018621 0.051338 -0.152976
3.59868 2.72052 4.05332 0.418285 -0.407677 0.186799
2.49270 3.38244 8.70869 -0.090679 -0.065830 0.016376
0.11865 3.97962 7.27682 -0.080039 -0.050036 -0.100247
0.21844 3.80174 10.62639 -0.093063 -0.005097 -0.157001
2.92302 1.03122 10.54788 0.036800 0.005019 0.035033
2.82020 0.98309 7.26749 0.263390 0.102197 -0.298597
0.56534 1.52217 8.68221 -0.108720 0.105829 -0.032535
4.52797 1.76426 2.35248 -0.014526 0.210508 0.008353
2.13374 1.31936 0.46893 0.017861 -0.034237 -0.008844
2.21686 1.23849 3.69018 0.236659 0.021463 0.033329
2.55994 3.59456 2.37579 0.080943 -0.064979 -0.149958
0.15936 4.24257 3.78870 0.158924 -0.077628 0.012666
0.09803 4.09215 0.49950 0.071764 -0.056139 -0.035596
2.54560 3.45415 5.55798 -0.059852 0.257072 0.199639
0.14985 1.63760 5.49502 -0.176565 0.170598 -0.067328
0.55862 0.87455 4.98456 -0.160844 0.056653 0.217515
3.49375 0.96777 6.52468 -0.149734 -0.031828 0.240675
-----------------------------------------------------------------------------------
total drift: 0.028966 -0.001933 -0.020098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.8905716042 eV
energy without entropy= -122.8597594529 energy(sigma->0) = -122.88030089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.5 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.780 0.852 10.177 11.809
2 0.875 0.916 10.126 11.916
3 0.777 0.832 10.167 11.776
4 0.773 0.848 10.182 11.802
5 0.876 0.914 10.125 11.915
6 0.785 0.864 10.183 11.832
7 1.262 2.854 0.003 4.120
8 1.276 2.779 0.003 4.059
9 1.280 2.746 0.003 4.030
10 1.277 2.759 0.003 4.039
11 1.254 2.892 0.008 4.153
12 1.262 2.852 0.003 4.118
13 1.265 2.849 0.004 4.118
14 1.279 2.752 0.003 4.035
15 1.281 2.754 0.002 4.037
16 1.266 2.847 0.003 4.117
17 1.275 2.778 0.003 4.055
18 1.277 2.756 0.003 4.037
19 1.274 2.792 0.004 4.070
20 1.251 2.883 0.007 4.141
21 0.139 0.005 0.000 0.145
22 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 22.93 44.53 61.01 128.47
total amount of memory used by VASP MPI-rank0 296880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1335.407
User time (sec): 1122.896
System time (sec): 212.512
Elapsed time (sec): 1336.595
Maximum memory used (kb): 913936.
Average memory used (kb): N/A
Minor page faults: 445864
Major page faults: 0
Voluntary context switches: 63397