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 20:31:52
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 0.347 0.328 0.340- 9 1.64 8 1.64 7 1.65 36 1.78
2 0.468 0.520 0.531- 5 1.63 6 1.63 4 1.64 3 1.68
3 0.453 0.401 0.472- 36 1.40 2 1.68
4 0.366 0.596 0.493- 10 1.43 2 1.64
5 0.463 0.500 0.639- 11 1.44 2 1.63
6 0.591 0.570 0.507- 12 1.44 2 1.63
7 0.416 0.432 0.294- 13 1.42 1 1.65
8 0.406 0.209 0.314- 14 1.43 1 1.64
9 0.218 0.322 0.303- 15 1.44 1 1.64
10 0.355 0.710 0.519- 16 1.10 18 1.10 17 1.10 4 1.43
11 0.370 0.437 0.673- 20 1.10 19 1.10 21 1.10 5 1.44
12 0.615 0.601 0.416- 22 1.10 24 1.10 23 1.10 6 1.44
13 0.421 0.442 0.200- 27 1.10 26 1.10 25 1.10 7 1.42
14 0.523 0.207 0.299- 30 1.10 29 1.10 28 1.10 8 1.43
15 0.159 0.426 0.310- 33 1.10 32 1.10 31 1.11 9 1.44
16 0.268 0.725 0.537- 10 1.10
17 0.408 0.729 0.578- 10 1.10
18 0.379 0.765 0.464- 10 1.10
19 0.375 0.349 0.651- 11 1.10
20 0.373 0.441 0.746- 11 1.10
21 0.290 0.472 0.649- 11 1.10
22 0.694 0.562 0.396- 12 1.10
23 0.548 0.574 0.370- 12 1.10
24 0.624 0.692 0.411- 12 1.10
25 0.507 0.455 0.177- 13 1.10
26 0.387 0.368 0.166- 13 1.10
27 0.371 0.515 0.178- 13 1.10
28 0.540 0.186 0.229- 14 1.10
29 0.562 0.288 0.315- 14 1.10
30 0.560 0.142 0.342- 14 1.10
31 0.191 0.476 0.366- 15 1.11
32 0.170 0.473 0.248- 15 1.10
33 0.071 0.407 0.321- 15 1.10
34 0.239 0.058 0.496- 35 0.75
35 0.251 0.101 0.532- 34 0.75
36 0.344 0.363 0.455- 3 1.40 1 1.78
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)
0.346642220 0.328094110 0.339818400
0.467773980 0.519512150 0.530959320
0.452584740 0.400739640 0.472301120
0.365515230 0.596208250 0.492925430
0.463452420 0.499770620 0.638538060
0.590661630 0.569669860 0.507232450
0.416255080 0.432417200 0.294052650
0.405668310 0.209106160 0.314077750
0.218203260 0.321522180 0.303183560
0.355259590 0.710141600 0.519492530
0.370296340 0.436820690 0.672667270
0.614725270 0.601180700 0.416332390
0.420506020 0.442164380 0.199532350
0.523297740 0.206563300 0.299177930
0.159340170 0.425805320 0.310227760
0.267584520 0.725485160 0.537303680
0.408245870 0.729412200 0.577650080
0.379257990 0.764700450 0.463534190
0.375257640 0.349088000 0.651278720
0.372509020 0.440807000 0.745822400
0.290478600 0.471776130 0.649206320
0.693682860 0.561823090 0.396246640
0.548313540 0.573699910 0.370392120
0.624391620 0.692388610 0.411484380
0.507223580 0.454688630 0.177477090
0.387325360 0.367514060 0.166161430
0.370918940 0.514589780 0.178470460
0.540149620 0.186230810 0.228855900
0.561934600 0.287566150 0.314543900
0.560160980 0.142220850 0.341748110
0.190680160 0.476496640 0.366405270
0.170184070 0.473108710 0.247900240
0.071076270 0.406899160 0.320983990
0.239106820 0.058461370 0.496427930
0.251091430 0.101372310 0.531503360
0.344038310 0.363299890 0.454952200
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)
0.34664222 0.32809411 0.33981840
0.46777398 0.51951215 0.53095932
0.45258474 0.40073964 0.47230112
0.36551523 0.59620825 0.49292543
0.46345242 0.49977062 0.63853806
0.59066163 0.56966986 0.50723245
0.41625508 0.43241720 0.29405265
0.40566831 0.20910616 0.31407775
0.21820326 0.32152218 0.30318356
0.35525959 0.71014160 0.51949253
0.37029634 0.43682069 0.67266727
0.61472527 0.60118070 0.41633239
0.42050602 0.44216438 0.19953235
0.52329774 0.20656330 0.29917793
0.15934017 0.42580532 0.31022776
0.26758452 0.72548516 0.53730368
0.40824587 0.72941220 0.57765008
0.37925799 0.76470045 0.46353419
0.37525764 0.34908800 0.65127872
0.37250902 0.44080700 0.74582240
0.29047860 0.47177613 0.64920632
0.69368286 0.56182309 0.39624664
0.54831354 0.57369991 0.37039212
0.62439162 0.69238861 0.41148438
0.50722358 0.45468863 0.17747709
0.38732536 0.36751406 0.16616143
0.37091894 0.51458978 0.17847046
0.54014962 0.18623081 0.22885590
0.56193460 0.28756615 0.31454390
0.56016098 0.14222085 0.34174811
0.19068016 0.47649664 0.36640527
0.17018407 0.47310871 0.24790024
0.07107627 0.40689916 0.32098399
0.23910682 0.05846137 0.49642793
0.25109143 0.10137231 0.53150336
0.34403831 0.36329989 0.45495220
position of ions in cartesian coordinates (Angst):
4.15970664 3.93712932 5.09727600
5.61328776 6.23414580 7.96438980
5.43101688 4.80887568 7.08451680
4.38618276 7.15449900 7.39388145
5.56142904 5.99724744 9.57807090
7.08793956 6.83603832 7.60848675
4.99506096 5.18900640 4.41078975
4.86801972 2.50927392 4.71116625
2.61843912 3.85826616 4.54775340
4.26311508 8.52169920 7.79238795
4.44355608 5.24184828 10.09000905
7.37670324 7.21416840 6.24498585
5.04607224 5.30597256 2.99298525
6.27957288 2.47875960 4.48766895
1.91208204 5.10966384 4.65341640
3.21101424 8.70582192 8.05955520
4.89895044 8.75294640 8.66475120
4.55109588 9.17640540 6.95301285
4.50309168 4.18905600 9.76918080
4.47010824 5.28968400 11.18733600
3.48574320 5.66131356 9.73809480
8.32419432 6.74187708 5.94369960
6.57976248 6.88439892 5.55588180
7.49269944 8.30866332 6.17226570
6.08668296 5.45626356 2.66215635
4.64790432 4.41016872 2.49242145
4.45102728 6.17507736 2.67705690
6.48179544 2.23476972 3.43283850
6.74321520 3.45079380 4.71815850
6.72193176 1.70665020 5.12622165
2.28816192 5.71795968 5.49607905
2.04220884 5.67730452 3.71850360
0.85291524 4.88278992 4.81475985
2.86928184 0.70153644 7.44641895
3.01309716 1.21646772 7.97255040
4.12845972 4.35959868 6.82428300
--------------------------------------------------------------------------------------------------------
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 155968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4013. 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 2423
Maximum index for augmentation-charges 1102 (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) : 0.7853568E+03 (-0.2859425E+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 = 5619.57583910
-Hartree energ DENC = -9206.06351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.74670059
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.00483609
eigenvalues EBANDS = -612.56316041
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.35684546 eV
energy without entropy = 785.36168155 energy(sigma->0) = 785.35845749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7478369E+03 (-0.7118526E+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 = 5619.57583910
-Hartree energ DENC = -9206.06351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.74670059
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01329241
eigenvalues EBANDS = -1360.39158899
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.51996057 eV
energy without entropy = 37.53325297 energy(sigma->0) = 37.52439137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2380978E+03 (-0.2371312E+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 = 5619.57583910
-Hartree energ DENC = -9206.06351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.74670059
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03431273
eigenvalues EBANDS = -1598.46836678
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.57783754 eV
energy without entropy = -200.54352482 energy(sigma->0) = -200.56639997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1375972E+02 (-0.1369123E+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 = 5619.57583910
-Hartree energ DENC = -9206.06351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.74670059
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05481303
eigenvalues EBANDS = -1612.20759146
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.33756253 eV
energy without entropy = -214.28274950 energy(sigma->0) = -214.31929152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3658358E+00 (-0.3638962E+00)
number of electron 99.0000094 magnetization
augmentation part 6.1685247 magnetization
Broyden mixing:
rms(total) = 0.27714E+01 rms(broyden)= 0.27674E+01
rms(prec ) = 0.30996E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9206.06351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.74670059
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641847
eigenvalues EBANDS = -1612.57182187
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.70339837 eV
energy without entropy = -214.64697991 energy(sigma->0) = -214.68459222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1572572E+02 (-0.3928325E+01)
number of electron 99.0000080 magnetization
augmentation part 5.4132181 magnetization
Broyden mixing:
rms(total) = 0.14017E+01 rms(broyden)= 0.14013E+01
rms(prec ) = 0.15165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
1.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9397.57894871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05755071
PAW double counting = 5418.04668613 -5402.68699663
entropy T*S EENTRO = -0.05641843
eigenvalues EBANDS = -1414.19031528
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.97767742 eV
energy without entropy = -198.92125899 energy(sigma->0) = -198.95887128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2541748E+01 (-0.5316035E+00)
number of electron 99.0000079 magnetization
augmentation part 5.2942657 magnetization
Broyden mixing:
rms(total) = 0.58589E+00 rms(broyden)= 0.58577E+00
rms(prec ) = 0.64381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
1.2156 1.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9488.79459594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57431514
PAW double counting = 7709.70039236 -7694.68464522
entropy T*S EENTRO = -0.05641585
eigenvalues EBANDS = -1325.60574422
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.43592893 eV
energy without entropy = -196.37951309 energy(sigma->0) = -196.41712365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5722227E+00 (-0.1200413E+00)
number of electron 99.0000079 magnetization
augmentation part 5.3483619 magnetization
Broyden mixing:
rms(total) = 0.15558E+00 rms(broyden)= 0.15550E+00
rms(prec ) = 0.20075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.2227 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9532.65066296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11412213
PAW double counting = 8970.64380971 -8955.63027860
entropy T*S EENTRO = -0.05639812
eigenvalues EBANDS = -1283.71506316
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.86370621 eV
energy without entropy = -195.80730809 energy(sigma->0) = -195.84490684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1101500E+00 (-0.1649358E-01)
number of electron 99.0000079 magnetization
augmentation part 5.3134270 magnetization
Broyden mixing:
rms(total) = 0.66349E-01 rms(broyden)= 0.66303E-01
rms(prec ) = 0.10589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.3050 1.7649 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9556.85034247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18534165
PAW double counting = 9227.98675894 -9213.07125406
entropy T*S EENTRO = -0.05638285
eigenvalues EBANDS = -1260.37844222
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.75355621 eV
energy without entropy = -195.69717336 energy(sigma->0) = -195.73476193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3028231E-01 (-0.7715499E-02)
number of electron 99.0000079 magnetization
augmentation part 5.3061135 magnetization
Broyden mixing:
rms(total) = 0.43717E-01 rms(broyden)= 0.43689E-01
rms(prec ) = 0.73174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.1686 1.7686 1.0007 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9571.01325316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51278447
PAW double counting = 9248.68988143 -9233.74574839
entropy T*S EENTRO = -0.05638461
eigenvalues EBANDS = -1246.54131844
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.72327390 eV
energy without entropy = -195.66688929 energy(sigma->0) = -195.70447903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4177607E-02 (-0.2242989E-02)
number of electron 99.0000079 magnetization
augmentation part 5.3132944 magnetization
Broyden mixing:
rms(total) = 0.24464E-01 rms(broyden)= 0.24444E-01
rms(prec ) = 0.53169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.2615 2.2615 1.2623 1.2623 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9576.21923564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50601824
PAW double counting = 9204.21212878 -9189.25203117
entropy T*S EENTRO = -0.05638795
eigenvalues EBANDS = -1241.34035335
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.71909629 eV
energy without entropy = -195.66270835 energy(sigma->0) = -195.70030031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.4775128E-02 (-0.1956195E-02)
number of electron 99.0000079 magnetization
augmentation part 5.3164786 magnetization
Broyden mixing:
rms(total) = 0.24387E-01 rms(broyden)= 0.24377E-01
rms(prec ) = 0.36468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.9810 2.4481 1.4416 0.9882 0.9882 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9590.57925116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72128020
PAW double counting = 9203.56506354 -9188.59255506
entropy T*S EENTRO = -0.05639036
eigenvalues EBANDS = -1227.20323313
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.71432117 eV
energy without entropy = -195.65793081 energy(sigma->0) = -195.69552438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2022792E-02 (-0.8063075E-03)
number of electron 99.0000079 magnetization
augmentation part 5.3091810 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13238E-01
rms(prec ) = 0.21325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
3.6831 2.3447 1.6132 1.6132 1.0218 1.0218 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9597.13957814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81948661
PAW double counting = 9189.83993491 -9174.87246107
entropy T*S EENTRO = -0.05638954
eigenvalues EBANDS = -1220.73810152
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.71634396 eV
energy without entropy = -195.65995442 energy(sigma->0) = -195.69754744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.9669486E-02 (-0.6369841E-03)
number of electron 99.0000079 magnetization
augmentation part 5.3058751 magnetization
Broyden mixing:
rms(total) = 0.96298E-02 rms(broyden)= 0.96135E-02
rms(prec ) = 0.13991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
4.3544 2.5495 2.0996 1.0271 1.0271 1.1838 1.1838 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9601.48576469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84152087
PAW double counting = 9196.53953994 -9181.55720860
entropy T*S EENTRO = -0.05638870
eigenvalues EBANDS = -1216.43847706
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.72601344 eV
energy without entropy = -195.66962475 energy(sigma->0) = -195.70721721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3487840E-02 (-0.1226472E-03)
number of electron 99.0000079 magnetization
augmentation part 5.3062166 magnetization
Broyden mixing:
rms(total) = 0.54035E-02 rms(broyden)= 0.54004E-02
rms(prec ) = 0.85168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
5.2348 2.5906 2.2892 1.3243 1.0482 1.0482 1.0366 0.9246 0.9246 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9603.35705589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84295115
PAW double counting = 9194.95744264 -9179.97313859
entropy T*S EENTRO = -0.05638955
eigenvalues EBANDS = -1214.57407584
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.72950128 eV
energy without entropy = -195.67311174 energy(sigma->0) = -195.71070477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3366223E-02 (-0.4090089E-04)
number of electron 99.0000079 magnetization
augmentation part 5.3072036 magnetization
Broyden mixing:
rms(total) = 0.27009E-02 rms(broyden)= 0.26992E-02
rms(prec ) = 0.53865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
5.7355 2.8141 2.2985 1.8264 1.0873 1.0873 1.2274 0.9042 0.9042 0.9405
0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.09617565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83617265
PAW double counting = 9197.92058503 -9182.93657946
entropy T*S EENTRO = -0.05638938
eigenvalues EBANDS = -1213.83124550
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.73286751 eV
energy without entropy = -195.67647813 energy(sigma->0) = -195.71407105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4851818E-02 (-0.4274749E-04)
number of electron 99.0000079 magnetization
augmentation part 5.3075410 magnetization
Broyden mixing:
rms(total) = 0.13746E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.29402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
6.6414 3.1486 2.3203 2.1734 1.0684 1.0684 1.2693 0.8931 0.8931 1.0091
1.0091 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.56698522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82547770
PAW double counting = 9199.47614740 -9184.49524278
entropy T*S EENTRO = -0.05638969
eigenvalues EBANDS = -1213.35149153
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.73771932 eV
energy without entropy = -195.68132964 energy(sigma->0) = -195.71892276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1675251E-02 (-0.1084454E-04)
number of electron 99.0000079 magnetization
augmentation part 5.3076736 magnetization
Broyden mixing:
rms(total) = 0.14390E-02 rms(broyden)= 0.14387E-02
rms(prec ) = 0.22650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9201
6.9670 3.6061 2.3067 2.3067 1.5758 1.0782 1.0782 1.2664 0.9027 0.9027
1.0504 1.0504 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.71758975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82129000
PAW double counting = 9199.68209027 -9184.70168768
entropy T*S EENTRO = -0.05638980
eigenvalues EBANDS = -1213.19787241
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.73939458 eV
energy without entropy = -195.68300477 energy(sigma->0) = -195.72059797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1170259E-02 (-0.9127440E-05)
number of electron 99.0000079 magnetization
augmentation part 5.3073778 magnetization
Broyden mixing:
rms(total) = 0.55749E-03 rms(broyden)= 0.55700E-03
rms(prec ) = 0.10274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.4858 4.4201 2.5430 2.5430 1.7774 1.0627 1.0627 1.2104 1.2104 1.0924
0.9908 0.8872 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.80862646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82122658
PAW double counting = 9199.27023377 -9184.28926128
entropy T*S EENTRO = -0.05638977
eigenvalues EBANDS = -1213.10851246
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74056483 eV
energy without entropy = -195.68417506 energy(sigma->0) = -195.72176824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3645224E-03 (-0.1811281E-05)
number of electron 99.0000079 magnetization
augmentation part 5.3073612 magnetization
Broyden mixing:
rms(total) = 0.30309E-03 rms(broyden)= 0.30294E-03
rms(prec ) = 0.60219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0668
7.9002 5.2642 2.7717 2.4376 1.9745 1.4201 1.0737 1.0737 1.2243 1.2243
0.8979 0.8979 0.9898 0.9898 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.87711032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82178394
PAW double counting = 9198.78647171 -9183.80514675
entropy T*S EENTRO = -0.05638977
eigenvalues EBANDS = -1213.04130297
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74092936 eV
energy without entropy = -195.68453959 energy(sigma->0) = -195.72213277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1911420E-03 (-0.8392683E-06)
number of electron 99.0000079 magnetization
augmentation part 5.3073111 magnetization
Broyden mixing:
rms(total) = 0.27517E-03 rms(broyden)= 0.27507E-03
rms(prec ) = 0.43344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0613
8.0155 5.5990 2.9148 2.4556 2.0215 1.5997 1.2596 1.2596 1.0569 1.0569
0.8992 0.8992 1.0721 1.0721 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.90740883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82230788
PAW double counting = 9198.87670611 -9183.89529115
entropy T*S EENTRO = -0.05638972
eigenvalues EBANDS = -1213.01180959
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74112050 eV
energy without entropy = -195.68473078 energy(sigma->0) = -195.72232393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9333381E-04 (-0.3739547E-06)
number of electron 99.0000079 magnetization
augmentation part 5.3073004 magnetization
Broyden mixing:
rms(total) = 0.22023E-03 rms(broyden)= 0.22020E-03
rms(prec ) = 0.30604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1390
8.4708 5.9543 3.3630 2.6270 2.3124 1.9212 1.4076 1.0716 1.0716 1.2300
1.2300 0.8986 0.8986 1.0787 0.9790 0.9790 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.93545823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82252826
PAW double counting = 9198.80040499 -9183.81907951
entropy T*S EENTRO = -0.05638971
eigenvalues EBANDS = -1212.98398443
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74121383 eV
energy without entropy = -195.68482412 energy(sigma->0) = -195.72241726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5752509E-04 (-0.3952967E-06)
number of electron 99.0000079 magnetization
augmentation part 5.3073450 magnetization
Broyden mixing:
rms(total) = 0.12976E-03 rms(broyden)= 0.12963E-03
rms(prec ) = 0.16657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1511
8.7346 6.1671 3.8939 2.6891 2.3774 1.8203 1.3174 1.3174 1.0691 1.0691
1.2785 1.2785 0.8980 0.8980 1.1150 0.9657 0.9657 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.94844282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82217301
PAW double counting = 9198.80864331 -9183.82743132
entropy T*S EENTRO = -0.05638974
eigenvalues EBANDS = -1212.97058860
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74127136 eV
energy without entropy = -195.68488162 energy(sigma->0) = -195.72247478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1015588E-04 (-0.1112699E-06)
number of electron 99.0000079 magnetization
augmentation part 5.3073573 magnetization
Broyden mixing:
rms(total) = 0.66687E-04 rms(broyden)= 0.66629E-04
rms(prec ) = 0.93846E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1606
8.8166 6.4722 4.0863 2.7096 2.3775 1.9206 1.4282 1.4282 1.4151 1.3277
1.3277 1.0703 1.0703 0.8979 0.8979 0.9972 0.9972 0.9355 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.95022589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82216229
PAW double counting = 9198.82277423 -9183.84153130
entropy T*S EENTRO = -0.05638973
eigenvalues EBANDS = -1212.96883590
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74128151 eV
energy without entropy = -195.68489178 energy(sigma->0) = -195.72248494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1000720E-04 (-0.7527918E-07)
number of electron 99.0000079 magnetization
augmentation part 5.3073538 magnetization
Broyden mixing:
rms(total) = 0.74024E-04 rms(broyden)= 0.73967E-04
rms(prec ) = 0.88114E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1601
9.0090 6.6189 4.4901 2.8604 2.4120 2.1462 1.7279 1.2466 1.2466 1.0677
1.0677 1.2964 1.2964 0.8985 0.8985 1.0800 1.0800 0.9476 0.9476 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.95282301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82219410
PAW double counting = 9198.83417066 -9183.85293266
entropy T*S EENTRO = -0.05638973
eigenvalues EBANDS = -1212.96627567
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74129152 eV
energy without entropy = -195.68490179 energy(sigma->0) = -195.72249495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3592811E-05 (-0.2352204E-07)
number of electron 99.0000079 magnetization
augmentation part 5.3073538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5619.57583910
-Hartree energ DENC = -9604.95321684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82216517
PAW double counting = 9198.84017703 -9183.85893753
entropy T*S EENTRO = -0.05638973
eigenvalues EBANDS = -1212.96585800
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.74129511 eV
energy without entropy = -195.68490538 energy(sigma->0) = -195.72249854
--------------------------------------------------------------------------------------------------------
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 -93.3601 2 -93.8699 3 -81.0624 4 -79.9486 5 -79.9854
6 -80.0035 7 -79.8547 8 -79.8712 9 -79.7609 10 -59.1066
11 -58.9959 12 -59.0408 13 -59.1112 14 -58.9829 15 -58.9055
16 -41.3471 17 -41.4387 18 -41.3316 19 -41.1978 20 -41.3055
21 -41.2391 22 -41.3029 23 -41.2597 24 -41.3170 25 -41.4053
26 -41.4748 27 -41.3828 28 -41.2846 29 -41.3040 30 -41.2748
31 -41.1662 32 -41.2269 33 -41.2471 34 -40.5851 35 -40.5845
36 -73.1738
E-fermi : -4.1173 XC(G=0): -1.9089 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2249 2.00000
2 -25.1461 2.00000
3 -25.0006 2.00000
4 -24.4826 2.00000
5 -24.4563 2.00000
6 -24.3849 2.00000
7 -24.3320 2.00000
8 -17.8320 2.00000
9 -16.5623 2.00000
10 -16.3569 2.00000
11 -16.2485 2.00000
12 -16.1885 2.00000
13 -15.9809 2.00000
14 -15.8722 2.00000
15 -12.7841 2.00000
16 -12.4496 2.00000
17 -11.4655 2.00000
18 -11.4367 2.00000
19 -11.3342 2.00000
20 -11.2599 2.00000
21 -10.9625 2.00000
22 -10.6507 2.00000
23 -10.4004 2.00000
24 -10.3706 2.00000
25 -10.2388 2.00000
26 -10.1869 2.00000
27 -10.1350 2.00000
28 -10.0488 2.00000
29 -10.0316 2.00000
30 -9.9547 2.00000
31 -9.8183 2.00000
32 -9.7744 2.00000
33 -9.6843 2.00000
34 -9.4285 2.00000
35 -9.3068 2.00000
36 -8.8319 2.00000
37 -7.6367 2.00000
38 -7.4543 2.00000
39 -7.1289 2.00000
40 -6.9559 2.00000
41 -6.8627 2.00000
42 -6.6833 2.00000
43 -6.4338 2.00000
44 -6.3977 2.00000
45 -6.3476 2.00000
46 -6.2854 2.00000
47 -5.9664 2.00000
48 -5.8860 2.00000
49 -4.7685 2.00004
50 -4.1177 1.00394
51 -0.2358 -0.00000
52 0.2172 -0.00000
53 0.3824 -0.00000
54 0.5065 -0.00000
55 0.5811 -0.00000
56 0.6730 -0.00000
57 0.7723 -0.00000
58 0.9261 -0.00000
59 1.1239 -0.00000
60 1.2137 0.00000
61 1.2768 0.00000
62 1.3665 0.00000
63 1.4186 0.00000
64 1.4815 0.00000
65 1.5438 0.00000
66 1.5842 0.00000
67 1.7335 0.00000
68 1.7423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.2248 2.00000
2 -25.1461 2.00000
3 -25.0006 2.00000
4 -24.4825 2.00000
5 -24.4562 2.00000
6 -24.3847 2.00000
7 -24.3319 2.00000
8 -17.8320 2.00000
9 -16.5622 2.00000
10 -16.3569 2.00000
11 -16.2484 2.00000
12 -16.1885 2.00000
13 -15.9808 2.00000
14 -15.8722 2.00000
15 -12.7840 2.00000
16 -12.4495 2.00000
17 -11.4653 2.00000
18 -11.4367 2.00000
19 -11.3341 2.00000
20 -11.2597 2.00000
21 -10.9623 2.00000
22 -10.6505 2.00000
23 -10.4003 2.00000
24 -10.3706 2.00000
25 -10.2388 2.00000
26 -10.1867 2.00000
27 -10.1349 2.00000
28 -10.0489 2.00000
29 -10.0314 2.00000
30 -9.9545 2.00000
31 -9.8180 2.00000
32 -9.7743 2.00000
33 -9.6841 2.00000
34 -9.4283 2.00000
35 -9.3068 2.00000
36 -8.8319 2.00000
37 -7.6362 2.00000
38 -7.4544 2.00000
39 -7.1287 2.00000
40 -6.9553 2.00000
41 -6.8625 2.00000
42 -6.6834 2.00000
43 -6.4334 2.00000
44 -6.3974 2.00000
45 -6.3473 2.00000
46 -6.2854 2.00000
47 -5.9662 2.00000
48 -5.8857 2.00000
49 -4.7683 2.00004
50 -4.1176 1.00309
51 -0.0988 -0.00000
52 0.1045 -0.00000
53 0.2566 -0.00000
54 0.4884 -0.00000
55 0.6067 -0.00000
56 0.7314 -0.00000
57 0.8157 -0.00000
58 0.8982 -0.00000
59 0.9619 -0.00000
60 1.0487 -0.00000
61 1.2791 0.00000
62 1.3526 0.00000
63 1.4235 0.00000
64 1.5650 0.00000
65 1.6025 0.00000
66 1.6857 0.00000
67 1.7863 0.00000
68 1.8846 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -26.2248 2.00000
2 -25.1461 2.00000
3 -25.0006 2.00000
4 -24.4825 2.00000
5 -24.4563 2.00000
6 -24.3847 2.00000
7 -24.3319 2.00000
8 -17.8320 2.00000
9 -16.5622 2.00000
10 -16.3569 2.00000
11 -16.2484 2.00000
12 -16.1885 2.00000
13 -15.9809 2.00000
14 -15.8722 2.00000
15 -12.7840 2.00000
16 -12.4494 2.00000
17 -11.4655 2.00000
18 -11.4367 2.00000
19 -11.3341 2.00000
20 -11.2597 2.00000
21 -10.9622 2.00000
22 -10.6508 2.00000
23 -10.3999 2.00000
24 -10.3707 2.00000
25 -10.2391 2.00000
26 -10.1869 2.00000
27 -10.1351 2.00000
28 -10.0486 2.00000
29 -10.0317 2.00000
30 -9.9540 2.00000
31 -9.8183 2.00000
32 -9.7741 2.00000
33 -9.6843 2.00000
34 -9.4260 2.00000
35 -9.3072 2.00000
36 -8.8332 2.00000
37 -7.6364 2.00000
38 -7.4539 2.00000
39 -7.1288 2.00000
40 -6.9553 2.00000
41 -6.8631 2.00000
42 -6.6833 2.00000
43 -6.4338 2.00000
44 -6.3970 2.00000
45 -6.3472 2.00000
46 -6.2855 2.00000
47 -5.9663 2.00000
48 -5.8858 2.00000
49 -4.7684 2.00004
50 -4.1168 0.99650
51 -0.1083 -0.00000
52 0.1107 -0.00000
53 0.2894 -0.00000
54 0.4790 -0.00000
55 0.6369 -0.00000
56 0.7331 -0.00000
57 0.7899 -0.00000
58 0.8527 -0.00000
59 0.9790 -0.00000
60 1.0479 -0.00000
61 1.1560 -0.00000
62 1.3660 0.00000
63 1.4227 0.00000
64 1.6003 0.00000
65 1.6775 0.00000
66 1.7486 0.00000
67 1.7903 0.00000
68 1.8413 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -26.2248 2.00000
2 -25.1459 2.00000
3 -25.0005 2.00000
4 -24.4824 2.00000
5 -24.4562 2.00000
6 -24.3846 2.00000
7 -24.3318 2.00000
8 -17.8320 2.00000
9 -16.5621 2.00000
10 -16.3569 2.00000
11 -16.2483 2.00000
12 -16.1884 2.00000
13 -15.9808 2.00000
14 -15.8722 2.00000
15 -12.7839 2.00000
16 -12.4494 2.00000
17 -11.4654 2.00000
18 -11.4366 2.00000
19 -11.3339 2.00000
20 -11.2596 2.00000
21 -10.9621 2.00000
22 -10.6508 2.00000
23 -10.3997 2.00000
24 -10.3708 2.00000
25 -10.2391 2.00000
26 -10.1867 2.00000
27 -10.1348 2.00000
28 -10.0487 2.00000
29 -10.0318 2.00000
30 -9.9538 2.00000
31 -9.8181 2.00000
32 -9.7742 2.00000
33 -9.6843 2.00000
34 -9.4259 2.00000
35 -9.3070 2.00000
36 -8.8331 2.00000
37 -7.6361 2.00000
38 -7.4544 2.00000
39 -7.1287 2.00000
40 -6.9549 2.00000
41 -6.8629 2.00000
42 -6.6829 2.00000
43 -6.4336 2.00000
44 -6.3970 2.00000
45 -6.3471 2.00000
46 -6.2853 2.00000
47 -5.9661 2.00000
48 -5.8855 2.00000
49 -4.7681 2.00004
50 -4.1168 0.99629
51 0.0634 -0.00000
52 0.1417 -0.00000
53 0.2363 -0.00000
54 0.2748 -0.00000
55 0.5664 -0.00000
56 0.6528 -0.00000
57 0.7518 -0.00000
58 0.8136 -0.00000
59 1.0093 -0.00000
60 1.1417 -0.00000
61 1.1667 -0.00000
62 1.3607 0.00000
63 1.3953 0.00000
64 1.5127 0.00000
65 1.6361 0.00000
66 1.6969 0.00000
67 1.8840 0.00000
68 1.9323 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
19.592 27.341 -0.004 -0.003 -0.001 -0.007 -0.006 -0.001
27.341 38.161 -0.005 -0.005 -0.001 -0.010 -0.009 -0.002
-0.004 -0.005 4.350 0.000 0.001 8.114 0.000 0.001
-0.003 -0.005 0.000 4.346 0.000 0.000 8.107 0.000
-0.001 -0.001 0.001 0.000 4.350 0.001 0.000 8.114
-0.007 -0.010 8.114 0.000 0.001 15.146 0.000 0.002
-0.006 -0.009 0.000 8.107 0.000 0.000 15.133 0.000
-0.001 -0.002 0.001 0.000 8.114 0.002 0.000 15.147
total augmentation occupancy for first ion, spin component: 1
12.255 -6.467 -0.113 -1.023 -0.121 0.037 0.399 0.044
-6.467 3.634 0.102 0.697 0.080 -0.028 -0.248 -0.026
-0.113 0.102 5.900 0.167 -0.019 -1.951 -0.061 -0.017
-1.023 0.697 0.167 4.964 0.000 -0.061 -1.501 0.000
-0.121 0.080 -0.019 0.000 5.925 -0.017 0.001 -1.940
0.037 -0.028 -1.951 -0.061 -0.017 0.669 0.023 0.009
0.399 -0.248 -0.061 -1.501 0.001 0.023 0.483 0.001
0.044 -0.026 -0.017 0.000 -1.940 0.009 0.001 0.664
------------------------ 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 1980.34586 2608.09060 1031.13397 267.90634 604.05505 -7.64828
Hartree 3252.74998 3969.54548 2382.65964 226.60918 572.05560 51.31461
E(xc) -410.53661 -411.04383 -411.01679 0.30433 0.20348 -0.11182
Local -6327.16263 -7687.91351 -4536.54694 -484.91956 -1176.46894 -45.87720
n-local -192.69581 -195.67617 -196.12057 -0.84874 -3.54677 -1.86099
augment 36.79914 38.02506 38.91551 -0.41555 0.56600 0.40000
Kinetic 1638.57117 1656.91706 1668.31280 -9.90810 3.22620 3.87317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8588313 -4.9852515 -5.5923256 -1.2720950 0.0906359 0.0894990
in kB -3.6040321 -3.6978041 -4.1481006 -0.9435749 0.0672291 0.0663858
external PRESSURE = -3.8166456 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
-----------------------------------------------------------------------------------------------
0.587E+02 0.900E+02 0.135E+02 -.586E+02 -.886E+02 -.132E+02 -.242E-01 -.148E+01 -.209E+00 -.124E-03 0.333E-04 0.979E-04
-.595E+02 -.255E+02 -.101E+03 0.588E+02 0.278E+02 0.102E+03 0.625E+00 -.227E+01 -.583E+00 0.249E-04 0.652E-05 0.590E-04
-.218E+03 0.165E+03 -.104E+03 0.250E+03 -.177E+03 0.940E+02 -.319E+02 0.123E+02 0.990E+01 -.255E-04 -.101E-03 -.222E-04
0.202E+03 -.139E+03 0.239E+02 -.224E+03 0.121E+03 -.470E+02 0.226E+02 0.177E+02 0.231E+02 -.301E-04 0.417E-03 0.102E-03
-.158E+03 -.509E+02 -.345E+03 0.185E+03 0.647E+02 0.367E+03 -.277E+02 -.139E+02 -.214E+02 -.194E-03 -.319E-04 0.151E-03
-.316E+03 -.104E+03 -.174E+03 0.340E+03 0.107E+03 0.202E+03 -.245E+02 -.301E+01 -.276E+02 0.956E-04 0.162E-03 -.281E-03
-.970E+02 -.155E+03 0.137E+03 0.112E+03 0.177E+03 -.112E+03 -.146E+02 -.216E+02 -.252E+02 -.323E-04 -.809E-04 -.198E-03
0.619E+02 0.333E+03 0.888E+02 -.849E+02 -.362E+03 -.910E+02 0.230E+02 0.287E+02 0.217E+01 0.425E-03 -.895E-04 0.138E-04
0.266E+03 0.218E+03 0.152E+03 -.280E+03 -.251E+03 -.166E+03 0.138E+02 0.333E+02 0.143E+02 -.269E-03 0.248E-03 0.237E-04
0.807E+02 -.246E+03 -.698E+02 -.817E+02 0.252E+03 0.714E+02 0.987E+00 -.657E+01 -.155E+01 -.909E-05 0.251E-03 0.551E-04
0.120E+03 0.927E+02 -.221E+03 -.126E+03 -.965E+02 0.223E+03 0.530E+01 0.385E+01 -.261E+01 0.890E-04 0.128E-03 -.676E-04
-.172E+03 -.118E+03 0.140E+03 0.174E+03 0.119E+03 -.147E+03 -.142E+01 -.170E+01 0.666E+01 -.231E-04 0.164E-05 0.494E-04
-.414E+02 -.707E+02 0.289E+03 0.418E+02 0.716E+02 -.296E+03 -.377E+00 -.844E+00 0.632E+01 0.110E-04 -.405E-04 -.704E-04
-.210E+03 0.136E+03 0.841E+02 0.217E+03 -.137E+03 -.850E+02 -.676E+01 0.364E+00 0.930E+00 0.269E-03 -.526E-04 -.100E-04
0.219E+03 -.115E+03 0.579E+02 -.223E+03 0.121E+03 -.573E+02 0.361E+01 -.570E+01 -.586E+00 -.378E-04 -.970E-04 0.336E-04
0.752E+02 -.427E+02 -.281E+02 -.806E+02 0.437E+02 0.294E+02 0.540E+01 -.944E+00 -.137E+01 0.397E-04 0.205E-04 -.198E-05
-.225E+02 -.572E+02 -.668E+02 0.256E+02 0.586E+02 0.713E+02 -.318E+01 -.126E+01 -.443E+01 -.277E-04 0.247E-04 -.343E-04
-.309E+01 -.717E+02 0.394E+02 0.449E+01 0.751E+02 -.436E+02 -.145E+01 -.334E+01 0.426E+01 -.127E-04 0.623E-05 0.408E-04
0.112E+02 0.777E+02 -.309E+02 -.109E+02 -.831E+02 0.293E+02 -.251E+00 0.541E+01 0.164E+01 0.476E-05 0.493E-04 -.809E-06
0.110E+02 0.720E+01 -.912E+02 -.108E+02 -.694E+01 0.968E+02 -.105E+00 -.224E+00 -.568E+01 0.188E-05 0.143E-04 -.574E-04
0.793E+02 -.119E+02 -.288E+02 -.842E+02 0.139E+02 0.270E+02 0.491E+01 -.207E+01 0.177E+01 0.362E-04 0.859E-05 0.349E-05
-.819E+02 0.948E+01 0.318E+02 0.867E+02 -.119E+02 -.333E+02 -.486E+01 0.242E+01 0.156E+01 -.351E-04 0.539E-05 0.302E-04
-.565E+00 -.172E+02 0.635E+02 -.340E+01 0.155E+02 -.671E+02 0.406E+01 0.171E+01 0.361E+01 0.316E-04 0.217E-04 0.501E-04
-.346E+02 -.807E+02 0.211E+02 0.352E+02 0.862E+02 -.214E+02 -.612E+00 -.554E+01 0.412E+00 -.270E-04 -.451E-04 0.236E-04
-.680E+02 -.193E+02 0.633E+02 0.733E+02 0.201E+02 -.649E+02 -.526E+01 -.771E+00 0.172E+01 -.147E-04 -.154E-04 0.147E-04
0.159E+02 0.400E+02 0.843E+02 -.179E+02 -.446E+02 -.870E+02 0.203E+01 0.454E+01 0.264E+01 0.123E-04 0.132E-04 0.288E-04
0.287E+02 -.641E+02 0.638E+02 -.317E+02 0.686E+02 -.655E+02 0.304E+01 -.445E+01 0.162E+01 0.144E-04 -.215E-04 0.202E-04
-.389E+02 0.373E+02 0.783E+02 0.400E+02 -.386E+02 -.837E+02 -.106E+01 0.125E+01 0.536E+01 0.110E-04 0.379E-06 0.641E-04
-.733E+02 -.178E+02 0.681E+01 0.759E+02 0.227E+02 -.563E+01 -.243E+01 -.498E+01 -.118E+01 -.549E-05 -.645E-04 -.102E-04
-.527E+02 0.652E+02 -.246E+02 0.551E+02 -.693E+02 0.280E+02 -.232E+01 0.403E+01 -.335E+01 -.185E-04 0.288E-04 -.329E-04
0.337E+02 -.524E+02 -.321E+02 -.320E+02 0.555E+02 0.364E+02 -.185E+01 -.314E+01 -.430E+01 -.277E-04 -.346E-04 -.297E-04
0.325E+02 -.486E+02 0.712E+02 -.319E+02 0.516E+02 -.759E+02 -.654E+00 -.289E+01 0.474E+01 -.210E-04 -.429E-04 0.586E-04
0.871E+02 0.315E+01 0.110E+01 -.928E+02 -.431E+01 -.249E+00 0.554E+01 0.120E+01 -.866E+00 0.372E-04 0.369E-06 -.582E-05
0.187E+02 0.289E+02 0.449E+00 -.197E+02 -.324E+02 -.404E+01 0.966E+00 0.344E+01 0.357E+01 0.301E-04 -.288E-04 -.412E-05
0.108E+02 0.530E+01 -.329E+02 -.983E+01 -.177E+01 0.365E+02 -.973E+00 -.350E+01 -.352E+01 0.270E-04 -.229E-04 0.252E-06
0.242E+03 0.163E+03 -.138E+03 -.271E+03 -.167E+03 0.152E+03 0.297E+02 0.368E+01 -.143E+02 0.182E-04 -.959E-04 -.202E-04
-----------------------------------------------------------------------------------------------
0.678E+01 -.336E+02 0.223E+02 0.568E-13 0.142E-12 0.568E-13 -.675E+01 0.336E+02 -.223E+02 0.244E-03 0.576E-03 0.745E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.15971 3.93713 5.09728 0.097743 -0.035403 0.163338
5.61329 6.23415 7.96439 -0.029211 0.003072 -0.048419
5.43102 4.80888 7.08452 0.028806 -0.205440 -0.113822
4.38618 7.15450 7.39388 -0.067161 0.069057 -0.004218
5.56143 5.99725 9.57807 -0.047896 -0.108914 0.041806
7.08794 6.83604 7.60849 0.026847 -0.016276 -0.064313
4.99506 5.18901 4.41079 0.085555 0.114363 -0.055312
4.86802 2.50927 4.71117 -0.087455 -0.054673 -0.038216
2.61844 3.85827 4.54775 0.015931 0.001302 0.131754
4.26312 8.52170 7.79239 -0.053510 0.078171 0.031446
4.44356 5.24185 10.09001 -0.061425 -0.006341 0.105219
7.37670 7.21417 6.24499 0.017641 -0.021349 -0.016854
5.04607 5.30597 2.99299 -0.003190 0.088242 -0.200693
6.27957 2.47876 4.48767 0.110070 -0.051845 -0.008628
1.91208 5.10966 4.65342 -0.040696 -0.011073 -0.011228
3.21101 8.70582 8.05956 0.043684 0.082860 -0.016876
4.89895 8.75295 8.66475 -0.059219 0.082639 -0.017444
4.55110 9.17641 6.95301 -0.050788 0.014804 0.063725
4.50309 4.18906 9.76918 0.006490 0.047899 0.025470
4.47011 5.28968 11.18734 0.082832 0.034517 -0.018935
3.48574 5.66131 9.73809 0.028670 -0.024312 0.015224
8.32419 6.74188 5.94370 -0.026415 -0.012741 0.051319
6.57976 6.88440 5.55588 0.086372 0.037401 0.009172
7.49270 8.30866 6.17227 -0.035050 -0.062087 0.105374
6.08668 5.45626 2.66216 0.009035 -0.006284 0.072756
4.64790 4.41017 2.49242 -0.015918 -0.050281 -0.117020
4.45103 6.17508 2.67706 -0.022812 0.069092 -0.071543
6.48180 2.23477 3.43284 -0.020446 -0.048616 -0.016419
6.74322 3.45079 4.71816 0.105310 -0.061356 0.001528
6.72193 1.70665 5.12622 0.089196 -0.108978 0.068613
2.28816 5.71796 5.49608 -0.113265 -0.006578 -0.041713
2.04221 5.67730 3.71850 -0.130092 0.053664 -0.001090
0.85292 4.88279 4.81476 -0.122696 0.039729 -0.015600
2.86928 0.70154 7.44642 -0.006641 -0.030988 -0.026396
3.01310 1.21647 7.97255 0.008450 0.033252 0.020034
4.12846 4.35960 6.82428 0.151255 0.073475 -0.002036
-----------------------------------------------------------------------------------
total drift: 0.025840 0.000623 0.003572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -195.7412951136 eV
energy without entropy= -195.6849053818 energy(sigma->0) = -195.72249854
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.660 0.984 0.441 2.085
2 0.645 0.983 0.478 2.107
3 1.258 2.859 0.018 4.135
4 1.243 2.934 0.013 4.190
5 1.243 2.925 0.013 4.181
6 1.242 2.927 0.012 4.181
7 1.243 2.933 0.013 4.189
8 1.243 2.929 0.013 4.185
9 1.246 2.921 0.013 4.180
10 0.667 1.449 0.040 2.156
11 0.667 1.446 0.038 2.152
12 0.667 1.444 0.038 2.149
13 0.667 1.455 0.041 2.162
14 0.668 1.453 0.040 2.161
15 0.669 1.449 0.039 2.156
16 0.166 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 0.166 0.002 0.000 0.168
20 0.167 0.002 0.000 0.169
21 0.166 0.002 0.000 0.168
22 0.167 0.002 0.000 0.169
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.166 0.002 0.000 0.169
26 0.167 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 0.168
30 0.168 0.002 0.000 0.170
31 0.165 0.002 0.000 0.167
32 0.167 0.002 0.000 0.169
33 0.168 0.002 0.000 0.170
34 0.157 0.001 0.000 0.158
35 0.157 0.001 0.000 0.158
36 1.050 1.910 0.024 2.983
--------------------------------------------------
tot 18.39 33.04 1.27 52.70
total amount of memory used by VASP MPI-rank0 155968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4013. 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): 60.251
User time (sec): 50.430
System time (sec): 9.820
Elapsed time (sec): 64.054
Maximum memory used (kb): 764004.
Average memory used (kb): N/A
Minor page faults: 165718
Major page faults: 10
Voluntary context switches: 4383