vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.06 12:35:50
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 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.316 0.519 0.535- 14 1.67 11 1.72 4 1.88 3 1.88 2 2.54
2 0.481 0.576 0.511- 13 1.64 15 1.74 4 1.86 3 1.88 1 2.54
3 0.418 0.465 0.630- 17 1.09 16 1.09 2 1.88 1 1.88
4 0.383 0.602 0.399- 18 1.09 19 1.10 2 1.86 1 1.88
5 0.486 0.798 0.670- 21 1.10 22 1.10 20 1.11 13 1.43
6 0.215 0.637 0.727- 24 1.10 23 1.10 25 1.11 14 1.42
7 0.589 0.126 0.408- 27 1.10 26 1.10 28 1.12 12 1.44
8 0.618 0.176 0.643- 29 1.09 31 1.09 30 1.10 12 1.44
9 0.229 0.273 0.569- 33 1.10 34 1.10 32 1.11 11 1.46
10 0.187 0.405 0.372- 35 1.10 37 1.10 36 1.10 11 1.46
11 0.247 0.391 0.487- 9 1.46 10 1.46 1 1.72
12 0.570 0.209 0.523- 39 1.10 8 1.44 7 1.44
13 0.527 0.709 0.578- 5 1.43 2 1.64
14 0.268 0.650 0.610- 6 1.42 1 1.67
15 0.572 0.501 0.435- 38 0.88 2 1.74
16 0.424 0.487 0.737- 3 1.09
17 0.437 0.360 0.616- 3 1.09
18 0.370 0.704 0.367- 4 1.09
19 0.394 0.538 0.311- 4 1.10
20 0.427 0.849 0.627- 5 1.11
21 0.535 0.874 0.698- 5 1.10
22 0.465 0.745 0.761- 5 1.10
23 0.255 0.599 0.812- 6 1.10
24 0.191 0.737 0.753- 6 1.10
25 0.158 0.571 0.710- 6 1.11
26 0.661 0.125 0.384- 7 1.10
27 0.553 0.168 0.321- 7 1.10
28 0.567 0.021 0.425- 7 1.12
29 0.601 0.249 0.721- 8 1.09
30 0.690 0.177 0.629- 8 1.10
31 0.599 0.077 0.679- 8 1.09
32 0.277 0.268 0.652- 9 1.11
33 0.237 0.182 0.507- 9 1.10
34 0.161 0.274 0.609- 9 1.10
35 0.193 0.317 0.307- 10 1.10
36 0.206 0.495 0.315- 10 1.10
37 0.117 0.414 0.404- 10 1.10
38 0.616 0.554 0.410- 15 0.88
39 0.580 0.315 0.502- 12 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 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 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.316389070 0.519384280 0.534778940
0.480912460 0.575534680 0.511389840
0.418248850 0.464616780 0.630306720
0.383399920 0.601588190 0.399340030
0.485754450 0.797862970 0.669815180
0.215470160 0.637073920 0.726893610
0.588802100 0.126230560 0.407978240
0.617664260 0.176447680 0.643457520
0.229418610 0.272572800 0.568605610
0.187172960 0.404922680 0.372274810
0.246772570 0.390942420 0.487273870
0.570125840 0.208647270 0.522753280
0.527391200 0.708704690 0.577796590
0.268259020 0.650195700 0.609660450
0.572468860 0.500718030 0.434814770
0.424044070 0.486806370 0.737002830
0.437148270 0.360066410 0.615772800
0.369632940 0.704050960 0.367031230
0.393764960 0.538255580 0.310846760
0.426792460 0.848796730 0.626583460
0.534724600 0.874180160 0.698367940
0.464790220 0.745411750 0.761260230
0.254663010 0.598668270 0.812068260
0.191044060 0.737076030 0.753108840
0.157604430 0.570703580 0.710419210
0.660531190 0.124702360 0.384008010
0.553407370 0.168023940 0.321024310
0.566645310 0.021108230 0.424868060
0.601279630 0.249449470 0.720616980
0.690414170 0.176683220 0.629033510
0.598836930 0.076941910 0.678951520
0.277489430 0.268083660 0.652352120
0.236623140 0.181984430 0.506770370
0.160960820 0.274232310 0.609006830
0.193129180 0.316782250 0.306956670
0.206087320 0.494747340 0.314665390
0.116947430 0.414478940 0.403836900
0.615875840 0.553941640 0.410090290
0.579551000 0.315161060 0.501556120
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 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 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.514E-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 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.31638907 0.51938428 0.53477894
0.48091246 0.57553468 0.51138984
0.41824885 0.46461678 0.63030672
0.38339992 0.60158819 0.39934003
0.48575445 0.79786297 0.66981518
0.21547016 0.63707392 0.72689361
0.58880210 0.12623056 0.40797824
0.61766426 0.17644768 0.64345752
0.22941861 0.27257280 0.56860561
0.18717296 0.40492268 0.37227481
0.24677257 0.39094242 0.48727387
0.57012584 0.20864727 0.52275328
0.52739120 0.70870469 0.57779659
0.26825902 0.65019570 0.60966045
0.57246886 0.50071803 0.43481477
0.42404407 0.48680637 0.73700283
0.43714827 0.36006641 0.61577280
0.36963294 0.70405096 0.36703123
0.39376496 0.53825558 0.31084676
0.42679246 0.84879673 0.62658346
0.53472460 0.87418016 0.69836794
0.46479022 0.74541175 0.76126023
0.25466301 0.59866827 0.81206826
0.19104406 0.73707603 0.75310884
0.15760443 0.57070358 0.71041921
0.66053119 0.12470236 0.38400801
0.55340737 0.16802394 0.32102431
0.56664531 0.02110823 0.42486806
0.60127963 0.24944947 0.72061698
0.69041417 0.17668322 0.62903351
0.59883693 0.07694191 0.67895152
0.27748943 0.26808366 0.65235212
0.23662314 0.18198443 0.50677037
0.16096082 0.27423231 0.60900683
0.19312918 0.31678225 0.30695667
0.20608732 0.49474734 0.31466539
0.11694743 0.41447894 0.40383690
0.61587584 0.55394164 0.41009029
0.57955100 0.31516106 0.50155612
position of ions in cartesian coordinates (Angst):
4.74583605 5.19384280 5.34778940
7.21368690 5.75534680 5.11389840
6.27373275 4.64616780 6.30306720
5.75099880 6.01588190 3.99340030
7.28631675 7.97862970 6.69815180
3.23205240 6.37073920 7.26893610
8.83203150 1.26230560 4.07978240
9.26496390 1.76447680 6.43457520
3.44127915 2.72572800 5.68605610
2.80759440 4.04922680 3.72274810
3.70158855 3.90942420 4.87273870
8.55188760 2.08647270 5.22753280
7.91086800 7.08704690 5.77796590
4.02388530 6.50195700 6.09660450
8.58703290 5.00718030 4.34814770
6.36066105 4.86806370 7.37002830
6.55722405 3.60066410 6.15772800
5.54449410 7.04050960 3.67031230
5.90647440 5.38255580 3.10846760
6.40188690 8.48796730 6.26583460
8.02086900 8.74180160 6.98367940
6.97185330 7.45411750 7.61260230
3.81994515 5.98668270 8.12068260
2.86566090 7.37076030 7.53108840
2.36406645 5.70703580 7.10419210
9.90796785 1.24702360 3.84008010
8.30111055 1.68023940 3.21024310
8.49967965 0.21108230 4.24868060
9.01919445 2.49449470 7.20616980
10.35621255 1.76683220 6.29033510
8.98255395 0.76941910 6.78951520
4.16234145 2.68083660 6.52352120
3.54934710 1.81984430 5.06770370
2.41441230 2.74232310 6.09006830
2.89693770 3.16782250 3.06956670
3.09130980 4.94747340 3.14665390
1.75421145 4.14478940 4.03836900
9.23813760 5.53941640 4.10090290
8.69326500 3.15161060 5.01556120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 202620. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4282. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2439
Maximum index for augmentation-charges 1449 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) : 0.6103804E+03 (-0.2834690E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6159.52116068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.05600012
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01795406
eigenvalues EBANDS = -589.37053448
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.38043464 eV
energy without entropy = 610.36248058 energy(sigma->0) = 610.37444995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6842592E+03 (-0.6582144E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6159.52116068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.05600012
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01368659
eigenvalues EBANDS = -1273.62549302
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.87879137 eV
energy without entropy = -73.89247796 energy(sigma->0) = -73.88335357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1541703E+03 (-0.1534204E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6159.52116068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.05600012
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02634473
eigenvalues EBANDS = -1427.80844624
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.04908645 eV
energy without entropy = -228.07543118 energy(sigma->0) = -228.05786803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.7101255E+01 (-0.7073308E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6159.52116068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.05600012
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02544452
eigenvalues EBANDS = -1434.90880139
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.15034181 eV
energy without entropy = -235.17578633 energy(sigma->0) = -235.15882332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.2051150E+00 (-0.2050174E+00)
number of electron 92.0000088 magnetization
augmentation part 4.0824582 magnetization
Broyden mixing:
rms(total) = 0.27620E+01 rms(broyden)= 0.27600E+01
rms(prec ) = 0.31912E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6159.52116068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.05600012
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02511192
eigenvalues EBANDS = -1435.11358381
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.35545684 eV
energy without entropy = -235.38056875 energy(sigma->0) = -235.36382747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) : 0.2079122E+02 (-0.5068774E+01)
number of electron 92.0000076 magnetization
augmentation part 3.4515632 magnetization
Broyden mixing:
rms(total) = 0.13610E+01 rms(broyden)= 0.13606E+01
rms(prec ) = 0.15007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
1.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6359.87173521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.21692369
PAW double counting = 4365.17456204 -4344.79122450
entropy T*S EENTRO = 0.02347463
eigenvalues EBANDS = -1222.87414440
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.56423831 eV
energy without entropy = -214.58771295 energy(sigma->0) = -214.57206319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) : 0.2965945E+01 (-0.7239815E+00)
number of electron 92.0000075 magnetization
augmentation part 3.3307832 magnetization
Broyden mixing:
rms(total) = 0.66655E+00 rms(broyden)= 0.66640E+00
rms(prec ) = 0.73189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
1.2746 1.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6456.76964756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.92415927
PAW double counting = 6402.29532329 -6382.41165824
entropy T*S EENTRO = 0.01268422
eigenvalues EBANDS = -1128.20705993
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.59829353 eV
energy without entropy = -211.61097774 energy(sigma->0) = -211.60252160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.8238453E+00 (-0.9763264E-01)
number of electron 92.0000076 magnetization
augmentation part 3.3625604 magnetization
Broyden mixing:
rms(total) = 0.18766E+00 rms(broyden)= 0.18762E+00
rms(prec ) = 0.23587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.3200 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6502.01854618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.75909370
PAW double counting = 7564.05360775 -7544.21048645
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1084.92761891
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.77444827 eV
energy without entropy = -210.78604466 energy(sigma->0) = -210.77831373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1685740E+00 (-0.1956415E-01)
number of electron 92.0000076 magnetization
augmentation part 3.3422340 magnetization
Broyden mixing:
rms(total) = 0.60960E-01 rms(broyden)= 0.60932E-01
rms(prec ) = 0.10488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
2.2314 1.0750 1.0750 1.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6531.27472756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.25999269
PAW double counting = 7986.53274773 -7966.75931669
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1056.93407222
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60587424 eV
energy without entropy = -210.61747062 energy(sigma->0) = -210.60973970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.2364752E-01 (-0.3926311E-02)
number of electron 92.0000076 magnetization
augmentation part 3.3372427 magnetization
Broyden mixing:
rms(total) = 0.34989E-01 rms(broyden)= 0.34978E-01
rms(prec ) = 0.70416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.0930 2.0930 1.0373 1.1765 1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6541.94641731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.48470649
PAW double counting = 7978.86427377 -7959.04578088
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1046.50851069
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.58222672 eV
energy without entropy = -210.59382319 energy(sigma->0) = -210.58609221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.7520037E-02 (-0.1466993E-02)
number of electron 92.0000076 magnetization
augmentation part 3.3393149 magnetization
Broyden mixing:
rms(total) = 0.18163E-01 rms(broyden)= 0.18157E-01
rms(prec ) = 0.43835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
2.6429 2.6429 1.1552 1.1552 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6552.23728341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66583461
PAW double counting = 7950.29740899 -7930.45476185
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1036.41540679
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.57470669 eV
energy without entropy = -210.58630302 energy(sigma->0) = -210.57857213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.7935665E-03 (-0.1111467E-02)
number of electron 92.0000076 magnetization
augmentation part 3.3365772 magnetization
Broyden mixing:
rms(total) = 0.12551E-01 rms(broyden)= 0.12546E-01
rms(prec ) = 0.24303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
3.4262 2.4701 1.0342 1.2850 1.2850 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6563.22311929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.86988564
PAW double counting = 7932.49816684 -7912.64625989
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1025.64367532
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.57550025 eV
energy without entropy = -210.58709659 energy(sigma->0) = -210.57936570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.8259561E-02 (-0.5022253E-03)
number of electron 92.0000076 magnetization
augmentation part 3.3334889 magnetization
Broyden mixing:
rms(total) = 0.83025E-02 rms(broyden)= 0.82961E-02
rms(prec ) = 0.14278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
4.4228 2.3422 2.2820 1.2757 1.0064 1.0064 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6568.33721976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93024884
PAW double counting = 7927.71644023 -7907.86563141
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1020.59709948
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.58375981 eV
energy without entropy = -210.59535615 energy(sigma->0) = -210.58762526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1479
total energy-change (2. order) :-0.7710141E-02 (-0.1401163E-03)
number of electron 92.0000076 magnetization
augmentation part 3.3349295 magnetization
Broyden mixing:
rms(total) = 0.38941E-02 rms(broyden)= 0.38921E-02
rms(prec ) = 0.73982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
5.1581 2.4740 2.4740 1.2205 1.2205 1.0764 1.0764 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6570.14112468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.91326960
PAW double counting = 7926.45254088 -7906.59744897
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1018.78820855
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59146995 eV
energy without entropy = -210.60306629 energy(sigma->0) = -210.59533540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.4022783E-02 (-0.5417245E-04)
number of electron 92.0000076 magnetization
augmentation part 3.3350238 magnetization
Broyden mixing:
rms(total) = 0.25867E-02 rms(broyden)= 0.25858E-02
rms(prec ) = 0.47689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
6.0388 2.7852 2.3954 1.6206 1.1038 1.1038 1.1777 1.1777 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6570.91519491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.90908518
PAW double counting = 7929.16730317 -7909.31207811
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1018.01410983
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59549274 eV
energy without entropy = -210.60708907 energy(sigma->0) = -210.59935818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2742904E-02 (-0.2933452E-04)
number of electron 92.0000076 magnetization
augmentation part 3.3346237 magnetization
Broyden mixing:
rms(total) = 0.15493E-02 rms(broyden)= 0.15487E-02
rms(prec ) = 0.29124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
6.4012 3.2308 2.4556 2.0045 1.3301 0.9711 1.1335 1.1240 1.1240 1.0754
1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.06436702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89932340
PAW double counting = 7930.74182776 -7910.88684491
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.85767663
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59823564 eV
energy without entropy = -210.60983197 energy(sigma->0) = -210.60210109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.1732024E-02 (-0.1495318E-04)
number of electron 92.0000076 magnetization
augmentation part 3.3345453 magnetization
Broyden mixing:
rms(total) = 0.97969E-03 rms(broyden)= 0.97946E-03
rms(prec ) = 0.16641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0348
6.9439 3.5567 2.4215 2.4215 1.1010 1.1010 1.2459 1.2459 1.0094 1.0094
1.1806 1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.20895940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89761886
PAW double counting = 7932.99878360 -7913.14405692
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.71285558
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59996767 eV
energy without entropy = -210.61156400 energy(sigma->0) = -210.60383311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.7032270E-03 (-0.5481625E-05)
number of electron 92.0000076 magnetization
augmentation part 3.3347030 magnetization
Broyden mixing:
rms(total) = 0.54869E-03 rms(broyden)= 0.54840E-03
rms(prec ) = 0.96440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0932
7.1165 4.3209 2.4930 2.4930 1.8681 1.0841 1.0841 1.2643 1.2643 0.9759
0.9759 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.18190757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89377063
PAW double counting = 7931.82697260 -7911.97185452
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.73715380
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60067089 eV
energy without entropy = -210.61226722 energy(sigma->0) = -210.60453634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.3937271E-03 (-0.3193265E-05)
number of electron 92.0000076 magnetization
augmentation part 3.3346754 magnetization
Broyden mixing:
rms(total) = 0.31669E-03 rms(broyden)= 0.31659E-03
rms(prec ) = 0.51301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1427
7.3842 5.0101 2.7032 2.5792 2.1238 1.1003 1.1003 1.2012 1.2012 1.2469
1.2469 1.1909 0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.21751273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89530533
PAW double counting = 7931.79035075 -7911.93545625
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.70325348
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60106462 eV
energy without entropy = -210.61266095 energy(sigma->0) = -210.60493006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1363325E-03 (-0.1239347E-05)
number of electron 92.0000076 magnetization
augmentation part 3.3346231 magnetization
Broyden mixing:
rms(total) = 0.16085E-03 rms(broyden)= 0.16073E-03
rms(prec ) = 0.26667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1782
7.6959 5.4671 3.0061 2.5094 1.9978 1.9978 1.1004 1.1004 1.1733 1.1733
1.2325 1.2325 1.0297 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.21890194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89516171
PAW double counting = 7931.38787519 -7911.53299150
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.70184619
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60120095 eV
energy without entropy = -210.61279728 energy(sigma->0) = -210.60506640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.5094018E-04 (-0.4412351E-06)
number of electron 92.0000076 magnetization
augmentation part 3.3346251 magnetization
Broyden mixing:
rms(total) = 0.90999E-04 rms(broyden)= 0.90962E-04
rms(prec ) = 0.13956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1923
7.8359 5.7627 3.3779 2.5732 2.2958 1.8495 1.4896 1.1031 1.1031 1.2103
1.2103 1.1702 1.1702 0.9671 0.9790 0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.22260212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89494207
PAW double counting = 7931.40372527 -7911.54869267
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.69812622
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60125189 eV
energy without entropy = -210.61284823 energy(sigma->0) = -210.60511734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.1512011E-04 (-0.2544870E-06)
number of electron 92.0000076 magnetization
augmentation part 3.3346420 magnetization
Broyden mixing:
rms(total) = 0.65640E-04 rms(broyden)= 0.65590E-04
rms(prec ) = 0.88955E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2193
7.9793 6.0451 3.7126 2.6179 2.2111 2.2111 1.7243 1.1073 1.1073 1.2175
1.2175 1.2474 1.2474 1.1765 0.9742 0.9742 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.22735708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89486602
PAW double counting = 7931.40999098 -7911.55494352
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.69332517
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60126701 eV
energy without entropy = -210.61286335 energy(sigma->0) = -210.60513246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) :-0.3893158E-05 (-0.9534238E-07)
number of electron 92.0000076 magnetization
augmentation part 3.3346420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3540.58216868
-Hartree energ DENC = -6571.23253589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.89496361
PAW double counting = 7931.44092624 -7911.58594049
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1017.68818614
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60127091 eV
energy without entropy = -210.61286724 energy(sigma->0) = -210.60513635
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -92.3402 2 -92.7313 3 -56.6747 4 -56.6940 5 -58.5052
6 -58.5446 7 -57.4230 8 -57.4098 9 -58.0284 10 -58.0646
11 -72.0025 12 -71.3034 13 -79.3582 14 -79.1864 15 -79.3209
16 -40.8581 17 -40.6953 18 -40.7911 19 -40.8769 20 -40.6711
21 -40.7959 22 -40.8214 23 -40.8666 24 -40.8630 25 -40.8418
26 -40.0689 27 -40.3125 28 -40.1520 29 -40.4726 30 -40.1134
31 -40.3710 32 -40.8390 33 -40.6667 34 -40.6869 35 -40.7582
36 -40.9088 37 -40.7095 38 -45.2928 39 -40.6512
E-fermi : -3.1587 XC(G=0): -2.6783 alpha+bet : -1.5617
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3296 2.00000
2 -23.9489 2.00000
3 -23.8333 2.00000
4 -21.2167 2.00000
5 -20.7711 2.00000
6 -16.9456 2.00000
7 -16.4413 2.00000
8 -15.9162 2.00000
9 -15.7767 2.00000
10 -15.5565 2.00000
11 -15.0788 2.00000
12 -14.2739 2.00000
13 -13.6147 2.00000
14 -12.2863 2.00000
15 -11.5449 2.00000
16 -11.1724 2.00000
17 -10.6735 2.00000
18 -10.4414 2.00000
19 -10.2098 2.00000
20 -10.0153 2.00000
21 -9.9030 2.00000
22 -9.7749 2.00000
23 -9.7002 2.00000
24 -9.6524 2.00000
25 -9.5719 2.00000
26 -9.2949 2.00000
27 -9.2782 2.00000
28 -8.6532 2.00000
29 -8.4522 2.00000
30 -8.3752 2.00000
31 -8.0830 2.00000
32 -7.9392 2.00000
33 -7.9207 2.00000
34 -7.7864 2.00000
35 -7.3693 2.00000
36 -7.0484 2.00000
37 -6.9228 2.00000
38 -6.6960 2.00000
39 -6.6308 2.00000
40 -6.1850 2.00000
41 -5.8603 2.00000
42 -5.7927 2.00000
43 -5.4974 2.00000
44 -4.9990 2.00000
45 -4.0834 2.00000
46 -3.3263 1.99828
47 -0.1038 -0.00000
48 0.4616 -0.00000
49 0.6873 -0.00000
50 0.7880 -0.00000
51 1.0600 -0.00000
52 1.1353 -0.00000
53 1.2151 -0.00000
54 1.4215 -0.00000
55 1.5878 -0.00000
56 1.7774 -0.00000
57 1.8252 -0.00000
58 1.8528 -0.00000
59 1.9545 -0.00000
60 1.9966 -0.00000
61 2.0296 -0.00000
62 2.1064 -0.00000
63 2.2357 0.00000
64 2.3478 0.00000
65 2.4272 0.00000
66 2.4983 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.9487 2.00000
3 -23.8331 2.00000
4 -21.2167 2.00000
5 -20.7710 2.00000
6 -16.9455 2.00000
7 -16.4412 2.00000
8 -15.9162 2.00000
9 -15.7766 2.00000
10 -15.5564 2.00000
11 -15.0787 2.00000
12 -14.2738 2.00000
13 -13.6145 2.00000
14 -12.2860 2.00000
15 -11.5447 2.00000
16 -11.1721 2.00000
17 -10.6733 2.00000
18 -10.4412 2.00000
19 -10.2097 2.00000
20 -10.0150 2.00000
21 -9.9026 2.00000
22 -9.7747 2.00000
23 -9.6999 2.00000
24 -9.6522 2.00000
25 -9.5716 2.00000
26 -9.2946 2.00000
27 -9.2779 2.00000
28 -8.6529 2.00000
29 -8.4520 2.00000
30 -8.3750 2.00000
31 -8.0826 2.00000
32 -7.9389 2.00000
33 -7.9204 2.00000
34 -7.7861 2.00000
35 -7.3689 2.00000
36 -7.0481 2.00000
37 -6.9226 2.00000
38 -6.6955 2.00000
39 -6.6305 2.00000
40 -6.1847 2.00000
41 -5.8599 2.00000
42 -5.7924 2.00000
43 -5.4971 2.00000
44 -4.9986 2.00000
45 -4.0827 2.00000
46 -3.3255 1.99641
47 -0.0426 -0.00000
48 0.2186 -0.00000
49 0.7802 -0.00000
50 0.9452 -0.00000
51 1.1461 -0.00000
52 1.1854 -0.00000
53 1.3239 -0.00000
54 1.4359 -0.00000
55 1.4695 -0.00000
56 1.5762 -0.00000
57 1.6448 -0.00000
58 1.7777 -0.00000
59 1.8297 -0.00000
60 2.0056 -0.00000
61 2.0666 -0.00000
62 2.2846 0.00000
63 2.3325 0.00000
64 2.4032 0.00000
65 2.5376 0.00000
66 2.5959 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.9490 2.00000
3 -23.8335 2.00000
4 -21.2168 2.00000
5 -20.7711 2.00000
6 -16.9455 2.00000
7 -16.4414 2.00000
8 -15.9164 2.00000
9 -15.7766 2.00000
10 -15.5574 2.00000
11 -15.0785 2.00000
12 -14.2739 2.00000
13 -13.6147 2.00000
14 -12.2855 2.00000
15 -11.5450 2.00000
16 -11.1729 2.00000
17 -10.6716 2.00000
18 -10.4329 2.00000
19 -10.2057 2.00000
20 -10.0158 2.00000
21 -9.9009 2.00000
22 -9.7828 2.00000
23 -9.7040 2.00000
24 -9.6641 2.00000
25 -9.5751 2.00000
26 -9.3066 2.00000
27 -9.2758 2.00000
28 -8.6541 2.00000
29 -8.4552 2.00000
30 -8.3774 2.00000
31 -8.0854 2.00000
32 -7.9297 2.00000
33 -7.9152 2.00000
34 -7.7529 2.00000
35 -7.3701 2.00000
36 -7.0448 2.00000
37 -6.8866 2.00000
38 -6.7667 2.00000
39 -6.6288 2.00000
40 -6.1864 2.00000
41 -5.8649 2.00000
42 -5.7833 2.00000
43 -5.4957 2.00000
44 -4.9985 2.00000
45 -4.0828 2.00000
46 -3.3280 2.00194
47 0.0458 -0.00000
48 0.4933 -0.00000
49 0.6072 -0.00000
50 0.8134 -0.00000
51 0.8561 -0.00000
52 1.0549 -0.00000
53 1.2408 -0.00000
54 1.3199 -0.00000
55 1.4011 -0.00000
56 1.6147 -0.00000
57 1.7630 -0.00000
58 1.8263 -0.00000
59 1.9561 -0.00000
60 2.0413 -0.00000
61 2.1231 -0.00000
62 2.2028 0.00000
63 2.3125 0.00000
64 2.4220 0.00000
65 2.4817 0.00000
66 2.6271 0.00000
k-point 4 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -24.3298 2.00000
2 -23.9490 2.00000
3 -23.8335 2.00000
4 -21.2168 2.00000
5 -20.7711 2.00000
6 -16.9456 2.00000
7 -16.4414 2.00000
8 -15.9163 2.00000
9 -15.7768 2.00000
10 -15.5565 2.00000
11 -15.0788 2.00000
12 -14.2740 2.00000
13 -13.6147 2.00000
14 -12.2864 2.00000
15 -11.5449 2.00000
16 -11.1726 2.00000
17 -10.6742 2.00000
18 -10.4415 2.00000
19 -10.2099 2.00000
20 -10.0155 2.00000
21 -9.9026 2.00000
22 -9.7749 2.00000
23 -9.7004 2.00000
24 -9.6526 2.00000
25 -9.5721 2.00000
26 -9.2950 2.00000
27 -9.2784 2.00000
28 -8.6534 2.00000
29 -8.4522 2.00000
30 -8.3751 2.00000
31 -8.0829 2.00000
32 -7.9393 2.00000
33 -7.9208 2.00000
34 -7.7866 2.00000
35 -7.3703 2.00000
36 -7.0486 2.00000
37 -6.9231 2.00000
38 -6.6962 2.00000
39 -6.6327 2.00000
40 -6.1854 2.00000
41 -5.8605 2.00000
42 -5.7929 2.00000
43 -5.4967 2.00000
44 -4.9996 2.00000
45 -4.0841 2.00000
46 -3.3266 1.99878
47 0.0383 -0.00000
48 0.4208 -0.00000
49 0.6176 -0.00000
50 0.7793 -0.00000
51 0.8693 -0.00000
52 1.1019 -0.00000
53 1.2774 -0.00000
54 1.3897 -0.00000
55 1.4586 -0.00000
56 1.6327 -0.00000
57 1.8071 -0.00000
58 1.8806 -0.00000
59 2.0102 -0.00000
60 2.1021 -0.00000
61 2.1407 -0.00000
62 2.2440 0.00000
63 2.3105 0.00000
64 2.4154 0.00000
65 2.4727 0.00000
66 2.5244 0.00000
k-point 5 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -24.3297 2.00000
2 -23.9489 2.00000
3 -23.8334 2.00000
4 -21.2168 2.00000
5 -20.7711 2.00000
6 -16.9455 2.00000
7 -16.4414 2.00000
8 -15.9163 2.00000
9 -15.7765 2.00000
10 -15.5574 2.00000
11 -15.0785 2.00000
12 -14.2739 2.00000
13 -13.6146 2.00000
14 -12.2854 2.00000
15 -11.5450 2.00000
16 -11.1728 2.00000
17 -10.6716 2.00000
18 -10.4328 2.00000
19 -10.2056 2.00000
20 -10.0158 2.00000
21 -9.9009 2.00000
22 -9.7827 2.00000
23 -9.7038 2.00000
24 -9.6639 2.00000
25 -9.5750 2.00000
26 -9.3065 2.00000
27 -9.2758 2.00000
28 -8.6541 2.00000
29 -8.4551 2.00000
30 -8.3773 2.00000
31 -8.0854 2.00000
32 -7.9297 2.00000
33 -7.9151 2.00000
34 -7.7528 2.00000
35 -7.3701 2.00000
36 -7.0448 2.00000
37 -6.8864 2.00000
38 -6.7666 2.00000
39 -6.6287 2.00000
40 -6.1862 2.00000
41 -5.8646 2.00000
42 -5.7831 2.00000
43 -5.4955 2.00000
44 -4.9984 2.00000
45 -4.0826 2.00000
46 -3.3277 2.00126
47 0.1074 -0.00000
48 0.3448 -0.00000
49 0.5847 -0.00000
50 0.7755 -0.00000
51 0.9107 -0.00000
52 1.1070 -0.00000
53 1.2901 -0.00000
54 1.4176 -0.00000
55 1.5597 -0.00000
56 1.6588 -0.00000
57 1.6992 -0.00000
58 1.8197 -0.00000
59 1.8903 -0.00000
60 1.9783 -0.00000
61 2.0926 -0.00000
62 2.1394 -0.00000
63 2.2771 0.00000
64 2.3092 0.00000
65 2.3819 0.00000
66 2.5717 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -24.3297 2.00000
2 -23.9489 2.00000
3 -23.8334 2.00000
4 -21.2168 2.00000
5 -20.7711 2.00000
6 -16.9456 2.00000
7 -16.4414 2.00000
8 -15.9163 2.00000
9 -15.7768 2.00000
10 -15.5565 2.00000
11 -15.0788 2.00000
12 -14.2740 2.00000
13 -13.6147 2.00000
14 -12.2863 2.00000
15 -11.5447 2.00000
16 -11.1724 2.00000
17 -10.6740 2.00000
18 -10.4414 2.00000
19 -10.2099 2.00000
20 -10.0154 2.00000
21 -9.9025 2.00000
22 -9.7748 2.00000
23 -9.7003 2.00000
24 -9.6526 2.00000
25 -9.5720 2.00000
26 -9.2950 2.00000
27 -9.2783 2.00000
28 -8.6533 2.00000
29 -8.4521 2.00000
30 -8.3751 2.00000
31 -8.0828 2.00000
32 -7.9393 2.00000
33 -7.9207 2.00000
34 -7.7865 2.00000
35 -7.3702 2.00000
36 -7.0485 2.00000
37 -6.9230 2.00000
38 -6.6960 2.00000
39 -6.6326 2.00000
40 -6.1853 2.00000
41 -5.8603 2.00000
42 -5.7927 2.00000
43 -5.4966 2.00000
44 -4.9995 2.00000
45 -4.0837 2.00000
46 -3.3262 1.99802
47 0.0943 -0.00000
48 0.3452 -0.00000
49 0.5291 -0.00000
50 0.7252 -0.00000
51 0.9028 -0.00000
52 1.1817 -0.00000
53 1.4389 -0.00000
54 1.4769 -0.00000
55 1.6076 -0.00000
56 1.6852 -0.00000
57 1.7455 -0.00000
58 1.8489 -0.00000
59 1.8829 -0.00000
60 1.9931 -0.00000
61 2.0318 -0.00000
62 2.1626 -0.00000
63 2.2695 0.00000
64 2.3508 0.00000
65 2.4286 0.00000
66 2.5075 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -24.3297 2.00000
2 -23.9488 2.00000
3 -23.8332 2.00000
4 -21.2167 2.00000
5 -20.7711 2.00000
6 -16.9455 2.00000
7 -16.4414 2.00000
8 -15.9163 2.00000
9 -15.7765 2.00000
10 -15.5573 2.00000
11 -15.0785 2.00000
12 -14.2739 2.00000
13 -13.6145 2.00000
14 -12.2853 2.00000
15 -11.5447 2.00000
16 -11.1727 2.00000
17 -10.6720 2.00000
18 -10.4326 2.00000
19 -10.2055 2.00000
20 -10.0157 2.00000
21 -9.9002 2.00000
22 -9.7824 2.00000
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band No. band energies occupation
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k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -24.3295 2.00000
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6 -16.9455 2.00000
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band No. band energies occupation
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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
19.477 27.181 0.003 0.002 -0.006 0.005 0.004 -0.011
27.181 37.936 0.004 0.003 -0.008 0.007 0.006 -0.016
0.003 0.004 4.334 0.002 0.000 8.084 0.003 0.000
0.002 0.003 0.002 4.332 -0.001 0.003 8.081 -0.001
-0.006 -0.008 0.000 -0.001 4.334 0.000 -0.001 8.085
0.005 0.007 8.084 0.003 0.000 15.089 0.005 0.001
0.004 0.006 0.003 8.081 -0.001 0.005 15.082 -0.002
-0.011 -0.016 0.000 -0.001 8.085 0.001 -0.002 15.090
total augmentation occupancy for first ion, spin component: 1
9.912 -4.856 0.504 0.227 -0.503 -0.233 -0.106 0.210
-4.856 2.551 -0.374 -0.173 0.396 0.163 0.076 -0.148
0.504 -0.374 5.270 0.658 0.236 -1.648 -0.306 -0.070
0.227 -0.173 0.658 3.978 -0.091 -0.306 -1.081 0.054
-0.503 0.396 0.236 -0.091 4.910 -0.070 0.054 -1.470
-0.233 0.163 -1.648 -0.306 -0.070 0.537 0.125 0.018
-0.106 0.076 -0.306 -1.081 0.054 0.125 0.312 -0.026
0.210 -0.148 -0.070 0.054 -1.470 0.018 -0.026 0.459
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 21.59968 21.59968 21.59968
Ewald -407.12994 3147.35726 800.35018 153.86839 390.65343 -199.65671
Hartree 702.42987 4026.04611 1842.76079 108.14282 270.56696 -132.70028
E(xc) -355.70406 -354.76541 -355.07648 0.00352 0.24207 -0.25640
Local -1260.22685 -8098.02744 -3584.01086 -255.15611 -649.18809 316.82418
n-local -134.35847 -133.00900 -128.77635 0.99689 0.80878 0.58579
augment 12.39908 11.72901 11.75848 -0.38064 -0.49774 1.34344
Kinetic 1419.55513 1375.11065 1387.97958 -4.91728 -12.90416 13.34884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4355558 -3.9591573 -3.4149798 2.5575882 -0.3187583 -0.5111199
in kB -1.5333433 -4.2288480 -3.6476021 2.7318065 -0.3404716 -0.5459364
external PRESSURE = -3.1365978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.421E+02 0.192E+02 0.228E+02 -.400E+02 -.199E+02 -.234E+02 -.255E+01 0.696E+00 0.509E+00 -.842E-04 0.741E-04 0.850E-04
-.433E+02 0.912E+01 0.384E+02 0.390E+02 -.759E+01 -.369E+02 0.614E+01 -.208E+01 -.206E+01 -.310E-04 -.831E-04 -.238E-05
-.270E+02 0.696E+02 -.119E+03 0.260E+02 -.686E+02 0.118E+03 0.110E+01 -.919E+00 0.112E+01 -.981E-04 0.363E-04 0.113E-04
0.292E+02 -.645E+02 0.162E+03 -.302E+02 0.645E+02 -.160E+03 0.110E+01 -.138E+00 -.237E+01 -.134E-03 0.616E-04 0.374E-04
-.468E+01 -.129E+03 -.139E+03 0.177E+01 0.134E+03 0.143E+03 0.279E+01 -.446E+01 -.424E+01 -.851E-04 0.142E-03 0.742E-04
0.180E+03 -.418E+02 -.173E+03 -.184E+03 0.416E+02 0.178E+03 0.358E+01 0.262E+00 -.502E+01 -.146E-03 0.126E-04 0.272E-05
-.812E+02 0.890E+02 0.151E+03 0.818E+02 -.908E+02 -.153E+03 -.689E+00 0.177E+01 0.231E+01 0.204E-03 -.107E-03 0.772E-04
-.142E+03 0.365E+02 -.149E+03 0.144E+03 -.372E+02 0.151E+03 -.147E+01 0.531E+00 -.223E+01 0.176E-03 -.999E-04 -.568E-04
0.109E+03 0.166E+03 -.840E+02 -.109E+03 -.169E+03 0.860E+02 0.823E+00 0.347E+01 -.206E+01 -.172E-03 -.156E-03 0.791E-04
0.178E+03 0.119E+02 0.161E+03 -.180E+03 -.117E+02 -.163E+03 0.261E+01 -.167E-01 0.300E+01 -.224E-03 0.456E-04 -.554E-04
0.835E+02 0.524E+02 0.413E+02 -.749E+02 -.495E+02 -.417E+02 -.870E+01 -.287E+01 0.479E+00 -.281E-03 -.139E-03 0.460E-04
-.762E+01 -.174E+01 0.471E+01 -.152E+02 0.314E+01 -.114E+01 0.223E+02 0.115E+01 -.367E+01 0.367E-03 -.325E-03 0.642E-04
-.245E+03 -.868E+02 0.605E+01 0.277E+03 0.891E+02 -.173E+02 -.317E+02 -.188E+01 0.114E+02 -.852E-04 0.403E-03 0.327E-03
0.138E+03 -.199E+03 0.144E+02 -.130E+03 0.227E+03 -.333E+02 -.808E+01 -.283E+02 0.189E+02 -.459E-03 0.128E-03 0.347E-03
-.219E+03 0.512E+02 0.140E+03 0.204E+03 -.914E+02 -.139E+03 0.892E+01 0.365E+02 0.100E+01 0.213E-03 -.252E-04 0.679E-05
-.113E+02 0.301E+01 -.829E+02 0.118E+02 -.184E+01 0.883E+02 -.450E+00 -.104E+01 -.530E+01 -.213E-04 0.568E-05 -.333E-04
-.131E+02 0.611E+02 -.165E+02 0.146E+02 -.667E+02 0.157E+02 -.147E+01 0.528E+01 0.701E+00 -.227E-04 0.277E-04 0.580E-05
0.187E+02 -.655E+02 0.481E+02 -.199E+02 0.707E+02 -.497E+02 0.102E+01 -.511E+01 0.162E+01 -.402E-04 0.162E-04 0.178E-04
-.405E+01 0.220E+02 0.780E+02 0.468E+01 -.251E+02 -.825E+02 -.764E+00 0.303E+01 0.432E+01 -.258E-04 0.103E-04 0.679E-06
0.449E+02 -.496E+02 0.494E+01 -.491E+02 0.520E+02 -.705E+01 0.442E+01 -.258E+01 0.210E+01 0.167E-04 -.177E-04 0.128E-04
-.468E+02 -.456E+02 -.378E+02 0.506E+02 0.497E+02 0.392E+02 -.379E+01 -.397E+01 -.150E+01 -.119E-04 -.325E-04 -.252E-04
0.675E+01 0.568E+01 -.774E+02 -.841E+01 -.837E+01 0.822E+02 0.160E+01 0.261E+01 -.469E+01 0.960E-05 0.285E-04 -.559E-04
-.174E+01 0.125E+02 -.749E+02 0.467E+01 -.145E+02 0.793E+02 -.291E+01 0.188E+01 -.429E+01 -.731E-04 0.947E-05 -.355E-04
0.498E+02 -.625E+02 -.350E+02 -.518E+02 0.678E+02 0.365E+02 0.189E+01 -.519E+01 -.135E+01 -.173E-04 -.449E-04 -.311E-04
0.817E+02 0.242E+02 -.176E+02 -.860E+02 -.275E+02 0.169E+02 0.437E+01 0.329E+01 0.807E+00 0.129E-05 0.277E-04 0.195E-04
-.789E+02 0.118E+02 0.352E+02 0.846E+02 -.121E+02 -.366E+02 -.526E+01 0.372E-01 0.117E+01 0.249E-04 -.167E-04 0.166E-04
0.130E+02 -.647E+01 0.704E+02 -.157E+02 0.841E+01 -.748E+02 0.266E+01 -.211E+01 0.437E+01 0.616E-04 -.246E-04 0.388E-04
-.816E-01 0.562E+02 0.164E+02 -.143E+01 -.609E+02 -.157E+02 0.158E+01 0.501E+01 -.768E+00 0.528E-04 0.224E-04 0.159E-04
-.144E+02 -.294E+02 -.666E+02 0.131E+02 0.333E+02 0.709E+02 0.127E+01 -.379E+01 -.404E+01 0.517E-04 -.329E-04 -.330E-04
-.873E+02 0.404E+01 -.120E+02 0.931E+02 -.408E+01 0.114E+02 -.536E+01 -.225E-01 0.726E+00 0.109E-04 -.171E-04 -.590E-05
-.114E+02 0.506E+02 -.422E+02 0.994E+01 -.559E+02 0.442E+02 0.144E+01 0.507E+01 -.183E+01 0.538E-04 0.243E-04 -.353E-04
-.124E+02 0.328E+02 -.604E+02 0.158E+02 -.331E+02 0.644E+02 -.360E+01 0.286E+00 -.417E+01 -.530E-04 -.108E-04 -.195E-04
0.154E+02 0.707E+02 0.258E+02 -.148E+02 -.754E+02 -.288E+02 -.568E+00 0.453E+01 0.308E+01 -.421E-04 -.112E-04 0.345E-04
0.793E+02 0.230E+02 -.352E+02 -.844E+02 -.230E+02 0.373E+02 0.507E+01 -.659E-01 -.200E+01 -.203E-04 -.153E-04 0.837E-06
0.238E+02 0.518E+02 0.602E+02 -.233E+02 -.563E+02 -.636E+02 -.461E+00 0.441E+01 0.330E+01 -.490E-04 0.239E-04 0.163E-04
0.217E+02 -.440E+02 0.599E+02 -.204E+02 0.483E+02 -.628E+02 -.139E+01 -.448E+01 0.293E+01 -.512E-04 0.167E-04 -.907E-05
0.892E+02 -.364E+01 0.515E+01 -.946E+02 0.416E+01 -.366E+01 0.522E+01 -.490E+00 -.155E+01 -.321E-04 0.920E-05 -.366E-05
-.112E+03 -.577E+02 0.488E+02 0.126E+03 0.687E+02 -.540E+02 -.878E+01 -.687E+01 0.337E+01 0.309E-04 -.193E-04 0.823E-05
-.310E+02 -.445E+02 0.130E+02 0.314E+02 0.479E+02 -.139E+02 -.543E+00 -.569E+01 0.108E+01 0.528E-04 0.785E-05 -.161E-06
-----------------------------------------------------------------------------------------------
0.870E+01 0.232E+01 -.152E+02 0.711E-13 0.711E-14 -.107E-13 -.871E+01 -.230E+01 0.152E+02 -.933E-03 -.457E-04 0.943E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74584 5.19384 5.34779 -0.452762 0.007417 -0.050759
7.21369 5.75535 5.11390 1.901149 -0.555935 -0.496709
6.27373 4.64617 6.30307 0.076130 0.009910 -0.081323
5.75100 6.01588 3.99340 0.114051 -0.061457 -0.313972
7.28632 7.97863 6.69815 -0.121894 0.181118 -0.007603
3.23205 6.37074 7.26894 -0.038532 0.051021 0.034922
8.83203 1.26231 4.07978 -0.012773 -0.025884 0.017048
9.26496 1.76448 6.43458 0.136654 -0.117512 -0.285817
3.44128 2.72573 5.68606 0.239116 0.338791 -0.115175
2.80759 4.04923 3.72275 0.371301 0.158187 0.312709
3.70159 3.90942 4.87274 -0.033150 0.113815 0.004422
8.55189 2.08647 5.22753 -0.603152 2.545880 -0.105879
7.91087 7.08705 5.77797 -0.024656 0.393780 0.135841
4.02389 6.50196 6.09660 -0.025343 -0.094851 -0.057411
8.58703 5.00718 4.34815 -6.358753 -3.671033 2.538429
6.36066 4.86806 7.37003 -0.024128 0.134300 0.142079
6.55722 3.60066 6.15773 0.034645 -0.376023 -0.117126
5.54449 7.04051 3.67031 -0.150610 0.057869 0.027670
5.90647 5.38256 3.10847 -0.134627 -0.053343 -0.113205
6.40189 8.48797 6.26583 0.148194 -0.129923 -0.006900
8.02087 8.74180 6.98368 0.065111 0.043593 -0.023493
6.97185 7.45412 7.61260 -0.055837 -0.088577 0.070698
3.81995 5.98668 8.12068 0.016553 -0.061782 0.034052
2.86566 7.37076 7.53109 -0.095184 0.065993 0.070087
2.36407 5.70704 7.10419 0.027189 0.004074 0.020333
9.90797 1.24702 3.84008 0.354073 -0.209488 -0.209312
8.30111 1.68024 3.21024 -0.015716 -0.173644 -0.002233
8.49968 0.21108 4.24868 0.072292 0.372749 -0.060265
9.01919 2.49449 7.20617 -0.060085 0.149168 0.272674
10.35621 1.76683 6.29034 0.475660 -0.061203 0.108799
8.98255 0.76942 6.78952 -0.067108 -0.268401 0.163158
4.16234 2.68084 6.52352 -0.184164 -0.074067 -0.165897
3.54935 1.81984 5.06770 0.026928 -0.163626 0.051111
2.41441 2.74232 6.09007 -0.070903 -0.072730 0.123353
2.89694 3.16782 3.06957 -0.049908 -0.088827 -0.143333
3.09131 4.94747 3.14665 -0.119661 -0.134586 0.013435
1.75421 4.14479 4.03837 -0.101833 0.023117 -0.053056
9.23814 5.53942 4.10090 4.953091 4.136618 -1.822119
8.69327 3.15161 5.01556 -0.211362 -2.304509 0.090766
-----------------------------------------------------------------------------------
total drift: -0.007883 0.021439 -0.000829
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.6012709056 eV
energy without entropy= -210.6128672385 energy(sigma->0) = -210.60513635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 1.0 %
volume of typ 3: 0.2 %
volume of typ 4: 0.3 %
volume of typ 5: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 0.976 0.313 1.963
2 0.672 0.941 0.317 1.930
3 0.672 1.496 0.013 2.182
4 0.673 1.498 0.014 2.185
5 0.666 1.450 0.040 2.157
6 0.667 1.453 0.041 2.160
7 0.669 1.482 0.036 2.187
8 0.673 1.497 0.037 2.207
9 0.669 1.475 0.035 2.178
10 0.669 1.475 0.034 2.179
11 0.949 2.209 0.021 3.179
12 0.957 2.189 0.027 3.173
13 1.240 2.936 0.012 4.189
14 1.244 2.923 0.013 4.180
15 1.242 2.989 0.012 4.244
16 0.160 0.002 0.000 0.163
17 0.158 0.002 0.000 0.161
18 0.160 0.002 0.000 0.162
19 0.159 0.002 0.000 0.161
20 0.165 0.002 0.000 0.167
21 0.168 0.002 0.000 0.170
22 0.167 0.002 0.000 0.170
23 0.167 0.002 0.000 0.169
24 0.168 0.002 0.000 0.170
25 0.166 0.002 0.000 0.168
26 0.168 0.002 0.000 0.170
27 0.166 0.002 0.000 0.168
28 0.163 0.002 0.000 0.165
29 0.168 0.002 0.000 0.171
30 0.168 0.002 0.000 0.170
31 0.169 0.002 0.000 0.171
32 0.164 0.002 0.000 0.166
33 0.166 0.002 0.000 0.168
34 0.166 0.002 0.000 0.168
35 0.166 0.002 0.000 0.169
36 0.165 0.002 0.000 0.167
37 0.166 0.002 0.000 0.168
38 0.188 0.009 0.001 0.198
39 0.145 0.003 0.000 0.148
--------------------------------------------------
tot 16.30 27.05 0.97 44.32
total amount of memory used by VASP MPI-rank0 202620. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4282. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 339.164
User time (sec): 281.698
System time (sec): 57.466
Elapsed time (sec): 340.900
Maximum memory used (kb): 699016.
Average memory used (kb): N/A
Minor page faults: 222247
Major page faults: 0
Voluntary context switches: 22279