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 2025.09.01 13:24:02
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.370 0.363 0.353- 3 1.63 9 1.64 8 1.64 7 1.65
2 0.451 0.525 0.506- 3 1.63 5 1.63 6 1.64 4 1.64
3 0.418 0.418 0.445- 1 1.63 2 1.63
4 0.356 0.619 0.486- 10 1.43 2 1.64
5 0.456 0.488 0.611- 11 1.42 2 1.63
6 0.577 0.570 0.487- 12 1.43 2 1.64
7 0.427 0.436 0.272- 13 1.43 1 1.65
8 0.404 0.230 0.348- 14 1.43 1 1.64
9 0.234 0.360 0.349- 15 1.43 1 1.64
10 0.354 0.727 0.527- 16 1.10 18 1.10 17 1.10 4 1.43
11 0.370 0.429 0.656- 20 1.10 19 1.10 21 1.10 5 1.42
12 0.613 0.617 0.404- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.404 0.417 0.180- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.517 0.193 0.351- 30 1.10 29 1.10 28 1.10 8 1.43
15 0.164 0.456 0.353- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.285 0.776 0.497- 10 1.10
17 0.341 0.720 0.599- 10 1.10
18 0.432 0.773 0.514- 10 1.10
19 0.363 0.343 0.630- 11 1.10
20 0.391 0.426 0.727- 11 1.10
21 0.288 0.470 0.648- 11 1.10
22 0.704 0.626 0.406- 12 1.10
23 0.590 0.563 0.347- 12 1.10
24 0.576 0.700 0.393- 12 1.10
25 0.465 0.463 0.140- 13 1.10
26 0.410 0.328 0.163- 13 1.10
27 0.320 0.447 0.162- 13 1.10
28 0.562 0.217 0.290- 14 1.10
29 0.561 0.228 0.409- 14 1.10
30 0.516 0.102 0.356- 14 1.10
31 0.188 0.512 0.409- 15 1.10
32 0.169 0.505 0.290- 15 1.10
33 0.078 0.428 0.363- 15 1.10
34 0.292 0.061 0.445- 36 1.04
35 0.193 0.020 0.511- 36 1.04
36 0.267 0.993 0.484- 34 1.04 35 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370148040 0.362621610 0.353165740
0.451075350 0.524925430 0.506351010
0.418090930 0.418006670 0.444608650
0.355628040 0.619445900 0.485764370
0.455991850 0.488255600 0.611161260
0.577401900 0.570300360 0.486896140
0.426948490 0.435953240 0.272159560
0.403641700 0.230156050 0.348307490
0.233980380 0.359680020 0.348821950
0.353557030 0.727333920 0.526577220
0.369783680 0.428561060 0.655706880
0.613024840 0.616836290 0.403952620
0.403777510 0.416889590 0.179954820
0.516898580 0.193156580 0.350845730
0.164220220 0.456457000 0.353025930
0.285175760 0.775787100 0.497165380
0.341350440 0.720490220 0.599222870
0.431638460 0.772717050 0.513710940
0.363252610 0.342617470 0.630219500
0.390790590 0.425589650 0.727070710
0.288292570 0.469966790 0.647956110
0.704338330 0.625576200 0.406193310
0.590017110 0.563097950 0.347173350
0.576053080 0.700080620 0.393399880
0.465400570 0.463291340 0.140321330
0.409723620 0.327735890 0.162749920
0.319732710 0.446809090 0.162323340
0.561606970 0.217227470 0.289637830
0.561125760 0.227695500 0.408969040
0.515863590 0.101800250 0.355961890
0.187820700 0.511707210 0.408707140
0.168521570 0.504637510 0.290394840
0.077830320 0.428096580 0.362726060
0.291679140 0.060554690 0.444680260
0.192581050 0.019712210 0.511488790
0.267452610 0.993359430 0.483801650
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 17.73 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. 19.57 19.57 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.329E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
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 18
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37014804 0.36262161 0.35316574
0.45107535 0.52492543 0.50635101
0.41809093 0.41800667 0.44460865
0.35562804 0.61944590 0.48576437
0.45599185 0.48825560 0.61116126
0.57740190 0.57030036 0.48689614
0.42694849 0.43595324 0.27215956
0.40364170 0.23015605 0.34830749
0.23398038 0.35968002 0.34882195
0.35355703 0.72733392 0.52657722
0.36978368 0.42856106 0.65570688
0.61302484 0.61683629 0.40395262
0.40377751 0.41688959 0.17995482
0.51689858 0.19315658 0.35084573
0.16422022 0.45645700 0.35302593
0.28517576 0.77578710 0.49716538
0.34135044 0.72049022 0.59922287
0.43163846 0.77271705 0.51371094
0.36325261 0.34261747 0.63021950
0.39079059 0.42558965 0.72707071
0.28829257 0.46996679 0.64795611
0.70433833 0.62557620 0.40619331
0.59001711 0.56309795 0.34717335
0.57605308 0.70008062 0.39339988
0.46540057 0.46329134 0.14032133
0.40972362 0.32773589 0.16274992
0.31973271 0.44680909 0.16232334
0.56160697 0.21722747 0.28963783
0.56112576 0.22769550 0.40896904
0.51586359 0.10180025 0.35596189
0.18782070 0.51170721 0.40870714
0.16852157 0.50463751 0.29039484
0.07783032 0.42809658 0.36272606
0.29167914 0.06055469 0.44468026
0.19258105 0.01971221 0.51148879
0.26745261 0.99335943 0.48380165
position of ions in cartesian coordinates (Angst):
4.44177648 4.35145932 5.29748610
5.41290420 6.29910516 7.59526515
5.01709116 5.01608004 6.66912975
4.26753648 7.43335080 7.28646555
5.47190220 5.85906720 9.16741890
6.92882280 6.84360432 7.30344210
5.12338188 5.23143888 4.08239340
4.84370040 2.76187260 5.22461235
2.80776456 4.31616024 5.23232925
4.24268436 8.72800704 7.89865830
4.43740416 5.14273272 9.83560320
7.35629808 7.40203548 6.05928930
4.84533012 5.00267508 2.69932230
6.20278296 2.31787896 5.26268595
1.97064264 5.47748400 5.29538895
3.42210912 9.30944520 7.45748070
4.09620528 8.64588264 8.98834305
5.17966152 9.27260460 7.70566410
4.35903132 4.11140964 9.45329250
4.68948708 5.10707580 10.90606065
3.45951084 5.63960148 9.71934165
8.45205996 7.50691440 6.09289965
7.08020532 6.75717540 5.20760025
6.91263696 8.40096744 5.90099820
5.58480684 5.55949608 2.10481995
4.91668344 3.93283068 2.44124880
3.83679252 5.36170908 2.43485010
6.73928364 2.60672964 4.34456745
6.73350912 2.73234600 6.13453560
6.19036308 1.22160300 5.33942835
2.25384840 6.14048652 6.13060710
2.02225884 6.05565012 4.35592260
0.93396384 5.13715896 5.44089090
3.50014968 0.72665628 6.67020390
2.31097260 0.23654652 7.67233185
3.20943132 11.92031316 7.25702475
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 IZMIN= -24
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2420
Maximum index for augmentation-charges 1104 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7883300E+03 (-0.2868836E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -8920.26427405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.54000657
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00270685
eigenvalues EBANDS = -619.39407323
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.33003713 eV
energy without entropy = 788.32733028 energy(sigma->0) = 788.32913485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.7534320E+03 (-0.7117730E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -8920.26427405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.54000657
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01977968
eigenvalues EBANDS = -1372.80360456
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.89801928 eV
energy without entropy = 34.91779896 energy(sigma->0) = 34.90461250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2398155E+03 (-0.2385003E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -8920.26427405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.54000657
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.04736430
eigenvalues EBANDS = -1612.59152481
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.91748560 eV
energy without entropy = -204.87012130 energy(sigma->0) = -204.90169750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1383423E+02 (-0.1376966E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -8920.26427405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.54000657
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641730
eigenvalues EBANDS = -1626.41670280
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.75171659 eV
energy without entropy = -218.69529929 energy(sigma->0) = -218.73291082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3380543E+00 (-0.3378395E+00)
number of electron 98.9999906 magnetization
augmentation part 6.3834051 magnetization
Broyden mixing:
rms(total) = 0.28606E+01 rms(broyden)= 0.28571E+01
rms(prec ) = 0.32068E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -8920.26427405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.54000657
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1626.75475561
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.08977092 eV
energy without entropy = -219.03335209 energy(sigma->0) = -219.07096464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1727559E+02 (-0.4694516E+01)
number of electron 98.9999913 magnetization
augmentation part 5.5323664 magnetization
Broyden mixing:
rms(total) = 0.14108E+01 rms(broyden)= 0.14103E+01
rms(prec ) = 0.15233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
1.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9130.08112948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.67026537
PAW double counting = 5528.88323609 -5513.80181642
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1409.06309873
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.81418542 eV
energy without entropy = -201.75776655 energy(sigma->0) = -201.79537913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2407930E+01 (-0.4887623E+00)
number of electron 98.9999914 magnetization
augmentation part 5.3987811 magnetization
Broyden mixing:
rms(total) = 0.62673E+00 rms(broyden)= 0.62660E+00
rms(prec ) = 0.68624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
1.2188 1.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9220.69514063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93892271
PAW double counting = 7827.71590520 -7812.99975544
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1320.94454503
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40625546 eV
energy without entropy = -199.34983656 energy(sigma->0) = -199.38744916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6575389E+00 (-0.1204870E+00)
number of electron 98.9999913 magnetization
augmentation part 5.4556498 magnetization
Broyden mixing:
rms(total) = 0.14828E+00 rms(broyden)= 0.14821E+00
rms(prec ) = 0.19522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
2.2477 1.1836 1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9267.85203836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62574003
PAW double counting = 9273.60060631 -9258.86223217
entropy T*S EENTRO = -0.05629190
eigenvalues EBANDS = -1275.83927708
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74871654 eV
energy without entropy = -198.69242464 energy(sigma->0) = -198.72995257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1155900E+00 (-0.1805873E-01)
number of electron 98.9999913 magnetization
augmentation part 5.4197353 magnetization
Broyden mixing:
rms(total) = 0.65740E-01 rms(broyden)= 0.65697E-01
rms(prec ) = 0.10734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
2.3238 1.8473 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9294.31053912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77838642
PAW double counting = 9528.18574481 -9513.56065871
entropy T*S EENTRO = -0.04654325
eigenvalues EBANDS = -1250.31429330
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.63312653 eV
energy without entropy = -198.58658328 energy(sigma->0) = -198.61761211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4429203E-01 (-0.9167430E-02)
number of electron 98.9999915 magnetization
augmentation part 5.4083139 magnetization
Broyden mixing:
rms(total) = 0.58280E-01 rms(broyden)= 0.58181E-01
rms(prec ) = 0.84302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.2346 1.8677 1.0142 1.0142 0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9309.54862594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11769615
PAW double counting = 9521.45049884 -9506.79654682
entropy T*S EENTRO = -0.03339275
eigenvalues EBANDS = -1235.41324061
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58883450 eV
energy without entropy = -198.55544175 energy(sigma->0) = -198.57770358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1067431E-02 (-0.1217881E-02)
number of electron 98.9999913 magnetization
augmentation part 5.4166110 magnetization
Broyden mixing:
rms(total) = 0.61133E-01 rms(broyden)= 0.60861E-01
rms(prec ) = 0.98828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.1794 1.7637 1.0386 1.0780 1.0780 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9310.73156976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08912499
PAW double counting = 9498.55204983 -9483.88580142
entropy T*S EENTRO = -0.01872863
eigenvalues EBANDS = -1234.22975356
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58990193 eV
energy without entropy = -198.57117330 energy(sigma->0) = -198.58365905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8556227E-02 (-0.2299078E-02)
number of electron 98.9999915 magnetization
augmentation part 5.4157171 magnetization
Broyden mixing:
rms(total) = 0.62350E-01 rms(broyden)= 0.61870E-01
rms(prec ) = 0.86154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.2900 2.2900 1.3118 1.3118 0.9416 0.9416 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9315.96663959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10386386
PAW double counting = 9476.42220875 -9461.74151649
entropy T*S EENTRO = -0.03427314
eigenvalues EBANDS = -1228.99976572
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58134570 eV
energy without entropy = -198.54707257 energy(sigma->0) = -198.56992132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1799037E-02 (-0.1554170E-02)
number of electron 98.9999916 magnetization
augmentation part 5.4077769 magnetization
Broyden mixing:
rms(total) = 0.14904E+00 rms(broyden)= 0.14874E+00
rms(prec ) = 0.19577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.2521 2.2521 1.3979 1.2908 0.8619 0.8619 0.2371 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9328.76865896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28754922
PAW double counting = 9468.00041516 -9453.30142697
entropy T*S EENTRO = -0.04965833
eigenvalues EBANDS = -1216.38614148
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58314474 eV
energy without entropy = -198.53348641 energy(sigma->0) = -198.56659196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9677425E-02 (-0.2382481E-03)
number of electron 98.9999915 magnetization
augmentation part 5.4150880 magnetization
Broyden mixing:
rms(total) = 0.77918E-01 rms(broyden)= 0.77813E-01
rms(prec ) = 0.10334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.5497 2.5497 1.0142 1.0142 1.2334 1.2334 0.8865 0.2454 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9328.88327821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28089649
PAW double counting = 9464.35630833 -9449.65481947
entropy T*S EENTRO = -0.03891395
eigenvalues EBANDS = -1216.26843713
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57346732 eV
energy without entropy = -198.53455336 energy(sigma->0) = -198.56049600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3225453E-02 (-0.6775958E-03)
number of electron 98.9999914 magnetization
augmentation part 5.4165166 magnetization
Broyden mixing:
rms(total) = 0.19556E-01 rms(broyden)= 0.18375E-01
rms(prec ) = 0.27378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.8801 2.6050 1.1707 1.1707 1.2288 1.2288 0.8706 0.7806 0.2746 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9333.29184163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36235718
PAW double counting = 9467.63995813 -9452.93906973
entropy T*S EENTRO = -0.02616698
eigenvalues EBANDS = -1211.95670636
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57669277 eV
energy without entropy = -198.55052579 energy(sigma->0) = -198.56797044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7287927E-02 (-0.3345227E-03)
number of electron 98.9999914 magnetization
augmentation part 5.4122354 magnetization
Broyden mixing:
rms(total) = 0.10302E-01 rms(broyden)= 0.10283E-01
rms(prec ) = 0.17866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
3.9321 2.7551 2.1083 1.3810 1.0581 1.0581 0.9736 0.9736 0.7479 0.2709
0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9336.37081643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38071675
PAW double counting = 9459.29173937 -9444.58943821
entropy T*S EENTRO = -0.02789034
eigenvalues EBANDS = -1208.90306846
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58398070 eV
energy without entropy = -198.55609036 energy(sigma->0) = -198.57468392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8307614E-02 (-0.1700433E-03)
number of electron 98.9999913 magnetization
augmentation part 5.4160474 magnetization
Broyden mixing:
rms(total) = 0.44583E-01 rms(broyden)= 0.44411E-01
rms(prec ) = 0.58169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
4.7755 2.6046 2.1111 1.3728 1.0639 1.0639 1.1265 0.8902 0.8902 0.6189
0.2732 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9339.85370585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39531500
PAW double counting = 9464.72234802 -9450.01718019
entropy T*S EENTRO = -0.01802005
eigenvalues EBANDS = -1205.45582187
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59228831 eV
energy without entropy = -198.57426826 energy(sigma->0) = -198.58628163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2658203E-03 (-0.5827011E-04)
number of electron 98.9999914 magnetization
augmentation part 5.4118711 magnetization
Broyden mixing:
rms(total) = 0.10354E-01 rms(broyden)= 0.10167E-01
rms(prec ) = 0.13393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
5.1103 2.7022 2.1648 1.4660 1.1253 1.1253 1.0099 1.0099 0.9477 0.9477
0.6245 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9340.97383727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40344275
PAW double counting = 9462.95975730 -9448.25739433
entropy T*S EENTRO = -0.02544524
eigenvalues EBANDS = -1204.33385396
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59255413 eV
energy without entropy = -198.56710889 energy(sigma->0) = -198.58407238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3899693E-02 (-0.4505023E-04)
number of electron 98.9999914 magnetization
augmentation part 5.4122706 magnetization
Broyden mixing:
rms(total) = 0.31512E-02 rms(broyden)= 0.29990E-02
rms(prec ) = 0.48668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
5.5271 2.4994 2.4994 1.3756 1.3756 1.3677 1.0303 1.0303 1.0326 1.0326
0.8111 0.6231 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9341.31455099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38795908
PAW double counting = 9464.27515588 -9449.57192960
entropy T*S EENTRO = -0.02693358
eigenvalues EBANDS = -1203.98093124
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59645382 eV
energy without entropy = -198.56952024 energy(sigma->0) = -198.58747596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2542591E-02 (-0.2524669E-04)
number of electron 98.9999914 magnetization
augmentation part 5.4128089 magnetization
Broyden mixing:
rms(total) = 0.26129E-02 rms(broyden)= 0.26030E-02
rms(prec ) = 0.38136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
6.5178 2.9554 2.3380 1.8081 1.2778 1.2778 1.1269 1.1269 1.2047 1.2047
0.8778 0.8778 0.6323 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9341.75470246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38767603
PAW double counting = 9467.74588779 -9453.04373108
entropy T*S EENTRO = -0.02695258
eigenvalues EBANDS = -1203.54195074
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59899641 eV
energy without entropy = -198.57204383 energy(sigma->0) = -198.59001222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1708226E-02 (-0.1519864E-04)
number of electron 98.9999914 magnetization
augmentation part 5.4120275 magnetization
Broyden mixing:
rms(total) = 0.48935E-02 rms(broyden)= 0.48794E-02
rms(prec ) = 0.65466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
7.2204 3.3484 2.3825 2.3825 1.3100 1.3100 1.0496 1.0496 1.1959 1.1959
1.0436 0.7895 0.7895 0.6417 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.02574211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38399723
PAW double counting = 9467.09834849 -9452.39728018
entropy T*S EENTRO = -0.02779801
eigenvalues EBANDS = -1203.26700669
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60070464 eV
energy without entropy = -198.57290663 energy(sigma->0) = -198.59143864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.7103872E-03 (-0.4239900E-05)
number of electron 98.9999914 magnetization
augmentation part 5.4118013 magnetization
Broyden mixing:
rms(total) = 0.71241E-02 rms(broyden)= 0.71198E-02
rms(prec ) = 0.93745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
7.3401 3.6993 2.3652 2.3652 1.2497 1.2497 1.1025 1.1025 1.2990 1.1270
1.1270 1.1512 0.8777 0.8777 0.6315 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.07317821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38196638
PAW double counting = 9466.50716940 -9451.80544232
entropy T*S EENTRO = -0.02821486
eigenvalues EBANDS = -1203.21849206
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60141503 eV
energy without entropy = -198.57320017 energy(sigma->0) = -198.59201007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5147539E-03 (-0.6306817E-05)
number of electron 98.9999914 magnetization
augmentation part 5.4128265 magnetization
Broyden mixing:
rms(total) = 0.38744E-02 rms(broyden)= 0.37949E-02
rms(prec ) = 0.50431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
7.4824 4.3958 2.4836 2.1313 2.1313 1.3279 1.3279 1.0709 1.0709 1.1337
1.1337 0.9641 0.9641 0.9042 0.9042 0.6301 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.07952235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38215343
PAW double counting = 9467.22107711 -9452.51850197
entropy T*S EENTRO = -0.02610117
eigenvalues EBANDS = -1203.21581146
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60192978 eV
energy without entropy = -198.57582861 energy(sigma->0) = -198.59322939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3059677E-03 (-0.1737290E-05)
number of electron 98.9999914 magnetization
augmentation part 5.4127695 magnetization
Broyden mixing:
rms(total) = 0.30152E-02 rms(broyden)= 0.30140E-02
rms(prec ) = 0.39646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
7.9535 4.9508 2.5305 2.5305 2.0328 1.2554 1.2554 1.0705 1.0705 1.3612
1.2103 1.0350 1.0350 1.0068 0.8536 0.8536 0.6308 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.11812380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38252964
PAW double counting = 9467.27035842 -9452.56787214
entropy T*S EENTRO = -0.02627317
eigenvalues EBANDS = -1203.17763133
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60223575 eV
energy without entropy = -198.57596257 energy(sigma->0) = -198.59347802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1280279E-03 (-0.1009295E-05)
number of electron 98.9999914 magnetization
augmentation part 5.4124591 magnetization
Broyden mixing:
rms(total) = 0.58520E-03 rms(broyden)= 0.55893E-03
rms(prec ) = 0.75653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7731
8.2514 5.3834 2.8296 2.4849 2.0623 1.4830 1.2743 1.2743 1.1120 1.1120
1.0577 1.0577 1.1583 1.1583 0.8984 0.8679 0.8679 0.6308 0.2731 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.14368197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38266003
PAW double counting = 9466.68768645 -9451.98552396
entropy T*S EENTRO = -0.02676123
eigenvalues EBANDS = -1203.15151973
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60236378 eV
energy without entropy = -198.57560255 energy(sigma->0) = -198.59344337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6382305E-04 (-0.7157953E-06)
number of electron 98.9999914 magnetization
augmentation part 5.4123970 magnetization
Broyden mixing:
rms(total) = 0.57568E-03 rms(broyden)= 0.57372E-03
rms(prec ) = 0.74189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
8.5166 5.6323 2.9442 2.9442 2.2412 1.5578 1.5578 1.1365 1.1365 1.1660
1.1660 1.1638 1.1638 1.0302 1.0302 0.9321 0.8705 0.8705 0.6308 0.2731
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.15215647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38274312
PAW double counting = 9466.65654178 -9451.95444946
entropy T*S EENTRO = -0.02677107
eigenvalues EBANDS = -1203.14311212
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60242760 eV
energy without entropy = -198.57565653 energy(sigma->0) = -198.59350391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4412926E-04 (-0.2569694E-06)
number of electron 98.9999914 magnetization
augmentation part 5.4123599 magnetization
Broyden mixing:
rms(total) = 0.21460E-03 rms(broyden)= 0.20909E-03
rms(prec ) = 0.25900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
8.7787 6.2311 3.7021 2.7001 2.0985 2.0985 1.3611 1.3611 1.1664 1.1664
1.1461 1.1461 0.2238 0.2731 1.0316 1.0316 0.6308 1.0095 1.0095 0.8920
0.8920 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.15813879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38237809
PAW double counting = 9466.70149102 -9451.99944933
entropy T*S EENTRO = -0.02687637
eigenvalues EBANDS = -1203.13665298
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60247173 eV
energy without entropy = -198.57559536 energy(sigma->0) = -198.59351294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1063040E-04 (-0.1189977E-06)
number of electron 98.9999914 magnetization
augmentation part 5.4123641 magnetization
Broyden mixing:
rms(total) = 0.35013E-03 rms(broyden)= 0.34879E-03
rms(prec ) = 0.45775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
8.7516 6.3255 3.6233 2.7761 2.0762 2.0762 1.5843 1.5843 1.1800 1.1800
1.1193 1.1193 0.2238 0.2731 1.0396 1.0396 1.0891 1.0891 0.6308 0.9756
0.9756 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.16040344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38227139
PAW double counting = 9466.64829026 -9451.94618670
entropy T*S EENTRO = -0.02692560
eigenvalues EBANDS = -1203.13430489
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60248236 eV
energy without entropy = -198.57555676 energy(sigma->0) = -198.59350716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.6936272E-05 (-0.5726049E-07)
number of electron 98.9999914 magnetization
augmentation part 5.4123641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5343.77985093
-Hartree energ DENC = -9342.16132234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38237307
PAW double counting = 9466.63483303 -9451.93268545
entropy T*S EENTRO = -0.02680688
eigenvalues EBANDS = -1203.13365735
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60248930 eV
energy without entropy = -198.57568242 energy(sigma->0) = -198.59355367
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.6169 2 -93.5613 3 -79.9041 4 -79.7143 5 -79.6811
6 -79.7258 7 -79.7779 8 -79.7554 9 -79.6945 10 -58.6946
11 -58.9257 12 -58.8769 13 -59.0210 14 -58.9728 15 -58.8606
16 -40.8457 17 -41.0247 18 -41.0015 19 -41.1419 20 -41.1878
21 -41.2025 22 -41.1491 23 -41.0601 24 -41.1463 25 -41.3043
26 -41.2962 27 -41.2687 28 -41.2451 29 -41.2237 30 -41.2731
31 -41.0259 32 -41.1272 33 -41.1421 34 -42.6874 35 -42.8363
36 -73.1317
E-fermi : -5.4958 XC(G=0): -1.9095 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1957 2.00000
2 -24.9276 2.00000
3 -24.2834 2.00000
4 -24.2388 2.00000
5 -24.2187 2.00000
6 -24.1796 2.00000
7 -23.7258 2.00000
8 -19.8942 2.00000
9 -16.6229 2.00000
10 -16.4609 2.00000
11 -16.1453 2.00000
12 -15.9316 2.00000
13 -15.8435 2.00000
14 -15.8262 2.00000
15 -13.3328 2.00000
16 -12.2136 2.00000
17 -11.4689 2.00000
18 -11.3435 2.00000
19 -11.1892 2.00000
20 -11.0504 2.00000
21 -11.0128 2.00000
22 -10.6214 2.00000
23 -10.3357 2.00000
24 -10.3130 2.00000
25 -10.1933 2.00000
26 -10.1033 2.00000
27 -10.0531 2.00000
28 -9.9526 2.00000
29 -9.8820 2.00000
30 -9.8730 2.00000
31 -9.7625 2.00000
32 -9.6820 2.00000
33 -9.6424 2.00000
34 -9.5855 2.00000
35 -7.9640 2.00000
36 -7.9441 2.00000
37 -7.4196 2.00000
38 -7.2376 2.00000
39 -6.8422 2.00000
40 -6.7852 2.00000
41 -6.7011 2.00000
42 -6.6602 2.00000
43 -6.4779 2.00000
44 -6.1826 2.00001
45 -6.1585 2.00003
46 -6.0298 2.00105
47 -5.9438 2.00683
48 -5.7299 2.06994
49 -5.6389 1.93023
50 -5.4950 0.99278
51 -0.3285 -0.00000
52 0.2535 0.00000
53 0.3957 0.00000
54 0.5180 0.00000
55 0.6028 0.00000
56 0.6566 0.00000
57 0.8206 0.00000
58 1.0204 0.00000
59 1.2024 0.00000
60 1.2941 0.00000
61 1.3903 0.00000
62 1.4097 0.00000
63 1.4479 0.00000
64 1.5117 0.00000
65 1.5921 0.00000
66 1.7755 0.00000
67 1.8023 0.00000
68 1.8191 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1955 2.00000
2 -24.9274 2.00000
3 -24.2834 2.00000
4 -24.2388 2.00000
5 -24.2187 2.00000
6 -24.1795 2.00000
7 -23.7256 2.00000
8 -19.8942 2.00000
9 -16.6228 2.00000
10 -16.4608 2.00000
11 -16.1453 2.00000
12 -15.9315 2.00000
13 -15.8435 2.00000
14 -15.8261 2.00000
15 -13.3327 2.00000
16 -12.2135 2.00000
17 -11.4689 2.00000
18 -11.3434 2.00000
19 -11.1890 2.00000
20 -11.0503 2.00000
21 -11.0126 2.00000
22 -10.6212 2.00000
23 -10.3356 2.00000
24 -10.3129 2.00000
25 -10.1931 2.00000
26 -10.1039 2.00000
27 -10.0524 2.00000
28 -9.9525 2.00000
29 -9.8818 2.00000
30 -9.8727 2.00000
31 -9.7624 2.00000
32 -9.6821 2.00000
33 -9.6415 2.00000
34 -9.5858 2.00000
35 -7.9638 2.00000
36 -7.9439 2.00000
37 -7.4192 2.00000
38 -7.2375 2.00000
39 -6.8417 2.00000
40 -6.7851 2.00000
41 -6.7008 2.00000
42 -6.6602 2.00000
43 -6.4783 2.00000
44 -6.1825 2.00001
45 -6.1582 2.00003
46 -6.0294 2.00106
47 -5.9436 2.00687
48 -5.7298 2.06992
49 -5.6388 1.92996
50 -5.4948 0.99122
51 -0.1991 -0.00000
52 0.0647 0.00000
53 0.3822 0.00000
54 0.5487 0.00000
55 0.5771 0.00000
56 0.6890 0.00000
57 0.8671 0.00000
58 0.9358 0.00000
59 1.0076 0.00000
60 1.1267 0.00000
61 1.2898 0.00000
62 1.4423 0.00000
63 1.4898 0.00000
64 1.7019 0.00000
65 1.7288 0.00000
66 1.7960 0.00000
67 1.8220 0.00000
68 1.8782 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1955 2.00000
2 -24.9275 2.00000
3 -24.2834 2.00000
4 -24.2388 2.00000
5 -24.2186 2.00000
6 -24.1795 2.00000
7 -23.7257 2.00000
8 -19.8942 2.00000
9 -16.6229 2.00000
10 -16.4607 2.00000
11 -16.1453 2.00000
12 -15.9314 2.00000
13 -15.8436 2.00000
14 -15.8261 2.00000
15 -13.3330 2.00000
16 -12.2133 2.00000
17 -11.4690 2.00000
18 -11.3432 2.00000
19 -11.1897 2.00000
20 -11.0507 2.00000
21 -11.0120 2.00000
22 -10.6194 2.00000
23 -10.3366 2.00000
24 -10.3125 2.00000
25 -10.1937 2.00000
26 -10.1067 2.00000
27 -10.0518 2.00000
28 -9.9518 2.00000
29 -9.8813 2.00000
30 -9.8728 2.00000
31 -9.7618 2.00000
32 -9.6799 2.00000
33 -9.6439 2.00000
34 -9.5860 2.00000
35 -7.9635 2.00000
36 -7.9435 2.00000
37 -7.4122 2.00000
38 -7.2507 2.00000
39 -6.8500 2.00000
40 -6.7827 2.00000
41 -6.6979 2.00000
42 -6.6373 2.00000
43 -6.4987 2.00000
44 -6.1710 2.00002
45 -6.1544 2.00003
46 -6.0283 2.00109
47 -5.9543 2.00556
48 -5.7279 2.06952
49 -5.6398 1.93312
50 -5.4949 0.99193
51 -0.1692 0.00000
52 -0.0266 0.00000
53 0.4192 0.00000
54 0.5221 0.00000
55 0.5523 0.00000
56 0.6972 0.00000
57 0.9288 0.00000
58 0.9857 0.00000
59 1.0347 0.00000
60 1.1120 0.00000
61 1.2520 0.00000
62 1.4625 0.00000
63 1.6303 0.00000
64 1.6831 0.00000
65 1.7080 0.00000
66 1.8218 0.00000
67 1.8349 0.00000
68 1.8836 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1955 2.00000
2 -24.9274 2.00000
3 -24.2833 2.00000
4 -24.2387 2.00000
5 -24.2185 2.00000
6 -24.1794 2.00000
7 -23.7255 2.00000
8 -19.8941 2.00000
9 -16.6229 2.00000
10 -16.4607 2.00000
11 -16.1453 2.00000
12 -15.9313 2.00000
13 -15.8435 2.00000
14 -15.8261 2.00000
15 -13.3329 2.00000
16 -12.2132 2.00000
17 -11.4690 2.00000
18 -11.3430 2.00000
19 -11.1897 2.00000
20 -11.0506 2.00000
21 -11.0117 2.00000
22 -10.6191 2.00000
23 -10.3366 2.00000
24 -10.3125 2.00000
25 -10.1935 2.00000
26 -10.1073 2.00000
27 -10.0512 2.00000
28 -9.9518 2.00000
29 -9.8812 2.00000
30 -9.8726 2.00000
31 -9.7617 2.00000
32 -9.6800 2.00000
33 -9.6430 2.00000
34 -9.5863 2.00000
35 -7.9634 2.00000
36 -7.9433 2.00000
37 -7.4120 2.00000
38 -7.2506 2.00000
39 -6.8499 2.00000
40 -6.7823 2.00000
41 -6.6978 2.00000
42 -6.6374 2.00000
43 -6.4990 2.00000
44 -6.1709 2.00002
45 -6.1541 2.00003
46 -6.0277 2.00110
47 -5.9540 2.00560
48 -5.7276 2.06946
49 -5.6396 1.93263
50 -5.4946 0.98993
51 -0.0897 0.00000
52 0.1500 0.00000
53 0.2538 0.00000
54 0.3138 0.00000
55 0.5104 0.00000
56 0.6501 0.00000
57 0.8499 0.00000
58 0.9730 0.00000
59 1.1223 0.00000
60 1.1456 0.00000
61 1.2030 0.00000
62 1.3953 0.00000
63 1.5628 0.00000
64 1.6721 0.00000
65 1.7223 0.00000
66 1.8079 0.00000
67 1.9718 0.00000
68 2.0147 0.00000
--------------------------------------------------------------------------------------------------------
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
19.609 27.366 0.000 0.004 0.001 0.000 0.008 0.003
27.366 38.196 0.000 0.006 0.002 0.001 0.011 0.004
0.000 0.000 4.347 0.001 0.001 8.109 0.001 0.002
0.004 0.006 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.002 0.001 0.001 4.346 0.002 0.001 8.109
0.000 0.001 8.109 0.001 0.002 15.138 0.002 0.004
0.008 0.011 0.001 8.107 0.001 0.002 15.135 0.002
0.003 0.004 0.002 0.001 8.109 0.004 0.002 15.137
total augmentation occupancy for first ion, spin component: 1
13.024 -6.918 -0.062 0.233 0.035 0.029 -0.079 -0.010
-6.918 3.845 0.042 -0.182 -0.029 -0.020 0.053 0.007
-0.062 0.042 6.025 0.052 0.289 -1.989 -0.025 -0.143
0.233 -0.182 0.052 5.807 0.111 -0.025 -1.891 -0.051
0.035 -0.029 0.289 0.111 6.027 -0.143 -0.051 -1.977
0.029 -0.020 -1.989 -0.025 -0.143 0.680 0.010 0.058
-0.079 0.053 -0.025 -1.891 -0.051 0.010 0.639 0.020
-0.010 0.007 -0.143 -0.051 -1.977 0.058 0.020 0.674
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1601.50167 3563.15835 179.11462 8.82322 309.11671 -194.64167
Hartree 2964.63875 4838.40651 1539.16225 36.21833 315.69629 -99.71386
E(xc) -411.49868 -411.44127 -411.67830 -0.09563 -0.17569 -0.35609
Local -5671.22131 -9512.93482 -2824.51685 -44.05604 -626.47647 283.95654
n-local -199.57273 -200.87030 -197.98810 -0.59312 0.30559 -1.52361
augment 38.85410 39.11822 38.78388 0.15008 0.04128 0.59963
Kinetic 1653.66455 1660.86290 1653.40630 -0.62721 1.69214 11.81488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5635785 -6.6303535 -6.6461327 -0.1803703 0.1998462 0.1358211
in kB -4.8685263 -4.9180565 -4.9297607 -0.1337895 0.1482357 0.1007451
external PRESSURE = -4.9054478 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.257E+02 0.507E+02 0.472E+02 -.262E+02 -.507E+02 -.488E+02 0.368E+00 0.608E-01 0.152E+01 0.832E-04 -.102E-02 0.131E-03
-.414E+02 -.210E+02 -.733E+02 0.411E+02 0.226E+02 0.740E+02 0.324E+00 -.167E+01 -.737E+00 -.322E-03 -.359E-03 -.164E-03
-.420E+02 0.116E+03 -.941E+02 0.458E+02 -.129E+03 0.103E+03 -.382E+01 0.125E+02 -.937E+01 -.275E-03 -.174E-02 -.455E-04
0.187E+03 -.132E+03 0.265E+02 -.210E+03 0.121E+03 -.495E+02 0.228E+02 0.108E+02 0.229E+02 -.148E-02 0.210E-02 -.275E-03
-.162E+03 -.507E+01 -.318E+03 0.193E+03 0.152E+02 0.333E+03 -.304E+02 -.102E+02 -.153E+02 -.752E-04 -.493E-03 0.127E-02
-.300E+03 -.638E+02 -.152E+03 0.321E+03 0.599E+02 0.180E+03 -.209E+02 0.395E+01 -.282E+02 0.987E-03 0.709E-03 0.224E-03
-.133E+03 -.133E+03 0.203E+03 0.154E+03 0.158E+03 -.190E+03 -.213E+02 -.243E+02 -.129E+02 0.218E-03 -.440E-04 -.618E-03
0.739E+02 0.273E+03 0.748E+02 -.102E+03 -.294E+03 -.774E+02 0.283E+02 0.212E+02 0.255E+01 -.665E-03 -.282E-02 0.720E-03
0.267E+03 0.178E+03 0.757E+02 -.279E+03 -.210E+03 -.786E+02 0.124E+02 0.326E+02 0.288E+01 -.950E-03 -.160E-02 0.933E-04
0.548E+02 -.206E+03 -.107E+03 -.557E+02 0.213E+03 0.110E+03 0.823E+00 -.680E+01 -.251E+01 -.109E-02 0.315E-02 0.188E-03
0.109E+03 0.100E+03 -.226E+03 -.113E+03 -.104E+03 0.229E+03 0.468E+01 0.356E+01 -.337E+01 -.106E-02 -.110E-02 0.101E-02
-.175E+03 -.121E+03 0.139E+03 0.178E+03 0.124E+03 -.145E+03 -.223E+01 -.246E+01 0.607E+01 0.843E-03 0.807E-03 -.104E-02
0.324E+01 -.384E+01 0.287E+03 -.441E+01 0.299E+01 -.293E+03 0.115E+01 0.841E+00 0.646E+01 0.574E-04 -.248E-03 -.766E-03
-.198E+03 0.154E+03 0.335E+02 0.204E+03 -.157E+03 -.332E+02 -.638E+01 0.231E+01 -.274E+00 -.169E-03 -.127E-02 0.339E-03
0.225E+03 -.105E+03 0.404E+02 -.229E+03 0.110E+03 -.398E+02 0.411E+01 -.558E+01 -.670E+00 -.104E-02 0.290E-03 0.767E-04
0.572E+02 -.498E+02 0.105E+02 -.615E+02 0.529E+02 -.127E+02 0.424E+01 -.318E+01 0.230E+01 -.273E-03 0.961E-03 -.753E-04
0.201E+02 -.288E+02 -.851E+02 -.209E+02 0.284E+02 0.906E+02 0.745E+00 0.355E+00 -.552E+01 -.198E-03 0.527E-03 0.120E-03
-.469E+02 -.639E+02 -.765E+01 0.517E+02 0.668E+02 0.670E+01 -.473E+01 -.287E+01 0.971E+00 -.198E-03 0.722E-03 0.612E-05
0.175E+02 0.747E+02 -.255E+02 -.179E+02 -.800E+02 0.235E+02 0.402E+00 0.524E+01 0.192E+01 -.170E-03 -.448E-03 0.373E-04
-.420E+01 0.132E+02 -.921E+02 0.549E+01 -.134E+02 0.975E+02 -.129E+01 0.189E+00 -.550E+01 -.804E-04 -.137E-03 0.250E-03
0.755E+02 -.140E+02 -.393E+02 -.805E+02 0.164E+02 0.388E+02 0.496E+01 -.249E+01 0.550E+00 -.308E-03 -.718E-04 0.144E-03
-.854E+02 -.216E+02 0.123E+02 0.909E+02 0.222E+02 -.121E+02 -.561E+01 -.540E+00 -.156E+00 0.339E-03 0.140E-03 -.935E-04
-.277E+02 0.776E+01 0.697E+02 0.263E+02 -.110E+02 -.740E+02 0.141E+01 0.327E+01 0.439E+01 0.912E-04 -.184E-05 -.312E-03
-.829E+01 -.776E+02 0.307E+02 0.610E+01 0.826E+02 -.315E+02 0.221E+01 -.502E+01 0.835E+00 -.166E-04 0.435E-03 -.161E-03
-.443E+02 -.335E+02 0.742E+02 0.481E+02 0.364E+02 -.773E+02 -.379E+01 -.286E+01 0.307E+01 0.916E-04 0.335E-04 -.164E-03
-.539E+01 0.608E+02 0.666E+02 0.575E+01 -.662E+02 -.680E+02 -.351E+00 0.541E+01 0.136E+01 0.104E-04 -.201E-03 -.123E-03
0.583E+02 -.239E+02 0.647E+02 -.634E+02 0.257E+02 -.661E+02 0.510E+01 -.181E+01 0.137E+01 -.111E-03 0.141E-04 -.165E-03
-.623E+02 0.140E+02 0.641E+02 0.651E+02 -.125E+02 -.687E+02 -.275E+01 -.144E+01 0.465E+01 0.517E-04 -.195E-03 -.341E-04
-.653E+02 0.111E+02 -.460E+02 0.681E+02 -.901E+01 0.505E+02 -.273E+01 -.209E+01 -.446E+01 -.858E-05 -.271E-03 0.907E-04
-.254E+02 0.783E+02 0.464E+01 0.254E+02 -.839E+02 -.425E+01 0.512E-01 0.566E+01 -.399E+00 -.206E-03 -.271E-03 0.148E-03
0.374E+02 -.475E+02 -.359E+02 -.359E+02 0.509E+02 0.402E+02 -.143E+01 -.344E+01 -.426E+01 -.205E-03 0.145E-03 0.769E-04
0.369E+02 -.481E+02 0.675E+02 -.367E+02 0.510E+02 -.722E+02 -.223E+00 -.294E+01 0.469E+01 -.165E-03 0.160E-03 -.130E-03
0.868E+02 0.103E+02 -.131E+01 -.921E+02 -.120E+02 0.206E+01 0.532E+01 0.173E+01 -.753E+00 -.244E-03 -.629E-04 0.279E-04
-.370E+01 -.275E+02 0.265E+02 0.576E+01 0.329E+02 -.305E+02 -.212E+01 -.526E+01 0.397E+01 -.650E-03 -.167E-02 0.121E-02
0.699E+02 -.129E+02 -.374E+02 -.758E+02 0.149E+02 0.401E+02 0.591E+01 -.189E+01 -.283E+01 0.177E-02 -.606E-03 -.816E-03
0.451E+02 0.472E+02 -.483E+02 -.297E+02 -.750E+02 0.525E+02 -.154E+02 0.277E+02 -.420E+01 -.567E-03 0.782E-03 0.162E-04
-----------------------------------------------------------------------------------------------
0.202E+02 -.505E+02 0.289E+02 0.924E-13 -.426E-12 0.355E-13 -.202E+02 0.505E+02 -.289E+02 -.598E-02 -.365E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44178 4.35146 5.29749 -0.091847 -0.006392 -0.034959
5.41290 6.29911 7.59527 0.105245 -0.048126 -0.003938
5.01709 5.01608 6.66913 -0.019522 -0.027285 -0.003397
4.26754 7.43335 7.28647 -0.135042 -0.006465 -0.078770
5.47190 5.85907 9.16742 0.073385 0.011554 0.067275
6.92882 6.84360 7.30344 0.066151 0.025045 -0.017954
5.12338 5.23144 4.08239 0.039856 0.039121 -0.005955
4.84370 2.76187 5.22461 -0.067541 -0.011050 0.033891
2.80776 4.31616 5.23233 -0.035012 0.033868 0.021589
4.24268 8.72801 7.89866 -0.003712 -0.007399 -0.032360
4.43740 5.14273 9.83560 -0.009039 -0.004420 0.033002
7.35630 7.40204 6.05929 0.007607 0.013029 -0.035375
4.84533 5.00268 2.69932 -0.010415 -0.011315 -0.020138
6.20278 2.31788 5.26269 -0.053492 -0.017067 -0.000999
1.97064 5.47748 5.29539 0.000595 0.016419 -0.000719
3.42211 9.30945 7.45748 0.015362 -0.033716 0.026638
4.09621 8.64588 8.98834 -0.014034 0.029080 -0.001839
5.17966 9.27260 7.70566 0.039352 0.043670 0.027384
4.35903 4.11141 9.45329 -0.004369 -0.004009 -0.000033
4.68949 5.10708 10.90606 -0.005790 -0.002605 -0.033054
3.45951 5.63960 9.71934 -0.028029 -0.002115 0.013405
8.45206 7.50691 6.09290 -0.065425 -0.019398 0.029332
7.08021 6.75718 5.20760 0.005684 0.011762 0.021763
6.91264 8.40097 5.90100 0.007229 -0.028666 0.008213
5.58481 5.55950 2.10482 -0.010628 -0.004418 0.029222
4.91668 3.93283 2.44125 0.001982 -0.007166 -0.010663
3.83679 5.36171 2.43485 0.004259 -0.006534 -0.006152
6.73928 2.60673 4.34457 0.035133 -0.002683 -0.009452
6.73351 2.73235 6.13454 0.038890 -0.013109 0.024056
6.19036 1.22160 5.33943 0.038792 -0.001606 -0.001556
2.25385 6.14049 6.13061 -0.000335 -0.031863 -0.028221
2.02226 6.05565 4.35592 0.009111 -0.029325 0.032934
0.93396 5.13716 5.44089 0.058918 -0.006339 -0.005543
3.50015 0.72666 6.67020 -0.061527 0.098931 -0.046075
2.31097 0.23655 7.67233 0.020693 0.075332 -0.063810
3.20943 11.92031 7.25702 0.047513 -0.064741 0.072259
-----------------------------------------------------------------------------------
total drift: -0.011762 -0.033592 -0.029657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.6024892958 eV
energy without entropy= -198.5756824158 energy(sigma->0) = -198.59355367
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.981 0.493 2.107
2 0.633 0.985 0.498 2.117
3 1.230 2.996 0.005 4.230
4 1.239 2.936 0.012 4.188
5 1.237 2.944 0.012 4.194
6 1.238 2.938 0.012 4.188
7 1.239 2.936 0.012 4.188
8 1.238 2.939 0.012 4.189
9 1.237 2.940 0.012 4.189
10 0.669 1.448 0.039 2.157
11 0.666 1.449 0.040 2.156
12 0.666 1.448 0.040 2.153
13 0.666 1.449 0.040 2.155
14 0.667 1.450 0.040 2.156
15 0.666 1.446 0.039 2.152
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.169
18 0.167 0.002 0.000 0.169
19 0.166 0.002 0.000 0.169
20 0.167 0.002 0.000 0.169
21 0.167 0.002 0.000 0.169
22 0.167 0.002 0.000 0.169
23 0.165 0.002 0.000 0.168
24 0.166 0.002 0.000 0.168
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.169
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.166 0.002 0.000 0.169
30 0.167 0.002 0.000 0.169
31 0.165 0.002 0.000 0.167
32 0.167 0.002 0.000 0.169
33 0.167 0.002 0.000 0.169
34 0.159 0.004 0.000 0.163
35 0.161 0.004 0.000 0.164
36 1.048 1.958 0.015 3.021
--------------------------------------------------
tot 18.29 33.29 1.33 52.90
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 146.832
User time (sec): 135.090
System time (sec): 11.741
Elapsed time (sec): 149.490
Maximum memory used (kb): 812904.
Average memory used (kb): N/A
Minor page faults: 174462
Major page faults: 8
Voluntary context switches: 5704