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 20:15:03
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 0.376 0.364 0.327- 9 1.63 8 1.64 3 1.64 7 1.65
2 0.458 0.507 0.488- 5 1.62 3 1.63 6 1.63 4 1.68
3 0.411 0.405 0.427- 2 1.63 1 1.64
4 0.376 0.614 0.459- 10 1.36 2 1.68
5 0.450 0.478 0.594- 11 1.43 2 1.62
6 0.589 0.537 0.472- 12 1.43 2 1.63
7 0.428 0.460 0.260- 13 1.43 1 1.65
8 0.427 0.240 0.305- 14 1.43 1 1.64
9 0.242 0.348 0.316- 15 1.43 1 1.63
10 0.386 0.719 0.492- 18 1.08 17 1.10 4 1.36
11 0.357 0.431 0.641- 19 1.10 20 1.10 21 1.10 5 1.43
12 0.630 0.591 0.393- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.414 0.457 0.165- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.544 0.219 0.303- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.164 0.437 0.325- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.283 0.717 0.608- 36 1.04
17 0.462 0.741 0.530- 10 1.10
18 0.337 0.782 0.459- 10 1.08
19 0.388 0.362 0.682- 11 1.10
20 0.319 0.495 0.684- 11 1.10
21 0.293 0.398 0.595- 11 1.10
22 0.713 0.558 0.378- 12 1.10
23 0.575 0.576 0.336- 12 1.10
24 0.636 0.681 0.405- 12 1.10
25 0.496 0.462 0.133- 13 1.10
26 0.371 0.381 0.143- 13 1.10
27 0.364 0.530 0.144- 13 1.10
28 0.557 0.140 0.267- 14 1.10
29 0.590 0.286 0.269- 14 1.10
30 0.578 0.210 0.371- 14 1.10
31 0.172 0.480 0.389- 15 1.10
32 0.176 0.500 0.271- 15 1.10
33 0.080 0.402 0.319- 15 1.10
34 0.169 0.787 0.633- 36 1.02
35 0.279 0.803 0.694- 36 1.02
36 0.234 0.744 0.661- 34 1.02 35 1.02 16 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)
0.376497930 0.363976150 0.326799610
0.457874330 0.506561460 0.488312930
0.411315890 0.404802930 0.427181550
0.375956330 0.614055270 0.459196600
0.449856690 0.477511540 0.593676780
0.588859060 0.536921060 0.472284290
0.427631010 0.460403440 0.259978960
0.426909380 0.240314170 0.305093430
0.241916220 0.347801960 0.316186760
0.386377690 0.719253090 0.492325320
0.357102530 0.430685270 0.640552700
0.629513030 0.590840990 0.393333870
0.413502390 0.457469960 0.165203100
0.544070600 0.218793270 0.303184250
0.164036500 0.437442100 0.324614400
0.283434330 0.717020760 0.608147520
0.462050640 0.740919630 0.529731830
0.337312110 0.782161730 0.458752560
0.387999650 0.361648080 0.682043450
0.319429630 0.494791940 0.683566690
0.292713930 0.397937160 0.595129810
0.712873120 0.557600400 0.378479490
0.574674450 0.575864910 0.335648850
0.636299760 0.681247950 0.404992030
0.495870440 0.461658420 0.133123720
0.370984020 0.381068470 0.142658480
0.364279520 0.530201000 0.144072080
0.557211760 0.140236900 0.267099090
0.590154890 0.285590150 0.268534820
0.577666730 0.210481160 0.371208010
0.172071680 0.479706400 0.389498430
0.175670080 0.499656310 0.271325620
0.079825460 0.402236140 0.319054040
0.168763520 0.787393140 0.633377760
0.279478730 0.802891360 0.693870680
0.233609660 0.744200350 0.660627930
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)
0.37649793 0.36397615 0.32679961
0.45787433 0.50656146 0.48831293
0.41131589 0.40480293 0.42718155
0.37595633 0.61405527 0.45919660
0.44985669 0.47751154 0.59367678
0.58885906 0.53692106 0.47228429
0.42763101 0.46040344 0.25997896
0.42690938 0.24031417 0.30509343
0.24191622 0.34780196 0.31618676
0.38637769 0.71925309 0.49232532
0.35710253 0.43068527 0.64055270
0.62951303 0.59084099 0.39333387
0.41350239 0.45746996 0.16520310
0.54407060 0.21879327 0.30318425
0.16403650 0.43744210 0.32461440
0.28343433 0.71702076 0.60814752
0.46205064 0.74091963 0.52973183
0.33731211 0.78216173 0.45875256
0.38799965 0.36164808 0.68204345
0.31942963 0.49479194 0.68356669
0.29271393 0.39793716 0.59512981
0.71287312 0.55760040 0.37847949
0.57467445 0.57586491 0.33564885
0.63629976 0.68124795 0.40499203
0.49587044 0.46165842 0.13312372
0.37098402 0.38106847 0.14265848
0.36427952 0.53020100 0.14407208
0.55721176 0.14023690 0.26709909
0.59015489 0.28559015 0.26853482
0.57766673 0.21048116 0.37120801
0.17207168 0.47970640 0.38949843
0.17567008 0.49965631 0.27132562
0.07982546 0.40223614 0.31905404
0.16876352 0.78739314 0.63337776
0.27947873 0.80289136 0.69387068
0.23360966 0.74420035 0.66062793
position of ions in cartesian coordinates (Angst):
4.51797516 4.36771380 4.90199415
5.49449196 6.07873752 7.32469395
4.93579068 4.85763516 6.40772325
4.51147596 7.36866324 6.88794900
5.39828028 5.73013848 8.90515170
7.06630872 6.44305272 7.08426435
5.13157212 5.52484128 3.89968440
5.12291256 2.88377004 4.57640145
2.90299464 4.17362352 4.74280140
4.63653228 8.63103708 7.38487980
4.28523036 5.16822324 9.60829050
7.55415636 7.09009188 5.90000805
4.96202868 5.48963952 2.47804650
6.52884720 2.62551924 4.54776375
1.96843800 5.24930520 4.86921600
3.40121196 8.60424912 9.12221280
5.54460768 8.89103556 7.94597745
4.04774532 9.38594076 6.88128840
4.65599580 4.33977696 10.23065175
3.83315556 5.93750328 10.25350035
3.51256716 4.77524592 8.92694715
8.55447744 6.69120480 5.67719235
6.89609340 6.91037892 5.03473275
7.63559712 8.17497540 6.07488045
5.95044528 5.53990104 1.99685580
4.45180824 4.57282164 2.13987720
4.37135424 6.36241200 2.16108120
6.68654112 1.68284280 4.00648635
7.08185868 3.42708180 4.02802230
6.93200076 2.52577392 5.56812015
2.06486016 5.75647680 5.84247645
2.10804096 5.99587572 4.06988430
0.95790552 4.82683368 4.78581060
2.02516224 9.44871768 9.50066640
3.35374476 9.63469632 10.40806020
2.80331592 8.93040420 9.90941895
--------------------------------------------------------------------------------------------------------
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 155973. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4018. 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 2425
Maximum index for augmentation-charges 1089 (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 : 680
total energy-change (2. order) : 0.7650845E+03 (-0.2900924E+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 = 5200.90033299
-Hartree energ DENC = -8770.49634612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02729623
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00237599
eigenvalues EBANDS = -650.01500647
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.08447268 eV
energy without entropy = 765.08209669 energy(sigma->0) = 765.08368068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.7424408E+03 (-0.7087011E+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 = 5200.90033299
-Hartree energ DENC = -8770.49634612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02729623
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00599680
eigenvalues EBANDS = -1392.45940243
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.64369754 eV
energy without entropy = 22.63770074 energy(sigma->0) = 22.64169860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2297676E+03 (-0.2287770E+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 = 5200.90033299
-Hartree energ DENC = -8770.49634612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02729623
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05146900
eigenvalues EBANDS = -1622.16950196
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.12386780 eV
energy without entropy = -207.07239879 energy(sigma->0) = -207.10671146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1305563E+02 (-0.1299929E+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 = 5200.90033299
-Hartree energ DENC = -8770.49634612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02729623
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641473
eigenvalues EBANDS = -1635.22018744
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.17949901 eV
energy without entropy = -220.12308428 energy(sigma->0) = -220.16069410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3171423E+00 (-0.3169345E+00)
number of electron 99.0000007 magnetization
augmentation part 6.4459955 magnetization
Broyden mixing:
rms(total) = 0.28770E+01 rms(broyden)= 0.28736E+01
rms(prec ) = 0.32347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -8770.49634612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.02729623
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -1635.53732570
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.49664130 eV
energy without entropy = -220.44022253 energy(sigma->0) = -220.47783505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.1801995E+02 (-0.5152986E+01)
number of electron 99.0000006 magnetization
augmentation part 5.5604475 magnetization
Broyden mixing:
rms(total) = 0.14074E+01 rms(broyden)= 0.14070E+01
rms(prec ) = 0.15174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -8981.65042005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.33005620
PAW double counting = 5550.86536709 -5535.83488178
entropy T*S EENTRO = -0.05641875
eigenvalues EBANDS = -1415.88564795
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.47668655 eV
energy without entropy = -202.42026780 energy(sigma->0) = -202.45788030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2286939E+01 (-0.4732326E+00)
number of electron 99.0000006 magnetization
augmentation part 5.4392708 magnetization
Broyden mixing:
rms(total) = 0.65266E+00 rms(broyden)= 0.65255E+00
rms(prec ) = 0.71162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
1.2042 1.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9066.32272983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30852820
PAW double counting = 7778.95258710 -7764.27319198
entropy T*S EENTRO = -0.05641882
eigenvalues EBANDS = -1333.55378050
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.18974715 eV
energy without entropy = -200.13332833 energy(sigma->0) = -200.17094088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6820975E+00 (-0.1270837E+00)
number of electron 99.0000007 magnetization
augmentation part 5.4906362 magnetization
Broyden mixing:
rms(total) = 0.14946E+00 rms(broyden)= 0.14939E+00
rms(prec ) = 0.19492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.2360 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9114.70606735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11876500
PAW double counting = 9320.05315167 -9305.39627349
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1287.27606528
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.50764962 eV
energy without entropy = -199.45123077 energy(sigma->0) = -199.48884334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1075228E+00 (-0.1737010E-01)
number of electron 99.0000007 magnetization
augmentation part 5.4561704 magnetization
Broyden mixing:
rms(total) = 0.66603E-01 rms(broyden)= 0.66561E-01
rms(prec ) = 0.10411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
2.2557 1.9007 1.0426 1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9139.68229895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23414204
PAW double counting = 9585.85812045 -9571.30898037
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1263.19994984
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40012685 eV
energy without entropy = -199.34370799 energy(sigma->0) = -199.38132056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2637536E-01 (-0.8537094E-02)
number of electron 99.0000007 magnetization
augmentation part 5.4443578 magnetization
Broyden mixing:
rms(total) = 0.44434E-01 rms(broyden)= 0.44401E-01
rms(prec ) = 0.71242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
2.1008 1.8761 1.0094 1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9154.14079974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57921378
PAW double counting = 9576.54182509 -9561.96312949
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1249.08970097
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.37375149 eV
energy without entropy = -199.31733263 energy(sigma->0) = -199.35494520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1554084E-02 (-0.1891628E-02)
number of electron 99.0000007 magnetization
augmentation part 5.4529223 magnetization
Broyden mixing:
rms(total) = 0.22455E-01 rms(broyden)= 0.22447E-01
rms(prec ) = 0.51633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.2328 2.2328 1.2990 1.2990 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9157.16705329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54343541
PAW double counting = 9539.60053613 -9525.00145743
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1246.04649806
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.37219740 eV
energy without entropy = -199.31577854 energy(sigma->0) = -199.35339112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6412433E-03 (-0.2181005E-02)
number of electron 99.0000007 magnetization
augmentation part 5.4575125 magnetization
Broyden mixing:
rms(total) = 0.24150E-01 rms(broyden)= 0.24142E-01
rms(prec ) = 0.36320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.9313 2.4869 1.3880 0.9994 0.9994 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9170.70280739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75337545
PAW double counting = 9535.26957165 -9520.65338787
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1232.73714782
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.37155616 eV
energy without entropy = -199.31513730 energy(sigma->0) = -199.35274987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2929932E-02 (-0.8039900E-03)
number of electron 99.0000007 magnetization
augmentation part 5.4494579 magnetization
Broyden mixing:
rms(total) = 0.11473E-01 rms(broyden)= 0.11460E-01
rms(prec ) = 0.19915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
3.6954 2.3722 1.5407 1.5407 1.0759 1.0759 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9177.07367983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84849468
PAW double counting = 9512.54040309 -9497.92923364
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1226.45931021
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.37448609 eV
energy without entropy = -199.31806723 energy(sigma->0) = -199.35567980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.9574648E-02 (-0.5466539E-03)
number of electron 99.0000007 magnetization
augmentation part 5.4465494 magnetization
Broyden mixing:
rms(total) = 0.84785E-02 rms(broyden)= 0.84666E-02
rms(prec ) = 0.12674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
4.6632 2.5981 2.2980 1.0359 1.0359 1.3144 1.0080 1.0080 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9181.63396727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87890043
PAW double counting = 9520.06327579 -9505.44058061
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1221.95052891
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38406074 eV
energy without entropy = -199.32764188 energy(sigma->0) = -199.36525445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.5119232E-02 (-0.9431487E-04)
number of electron 99.0000007 magnetization
augmentation part 5.4464628 magnetization
Broyden mixing:
rms(total) = 0.55854E-02 rms(broyden)= 0.55840E-02
rms(prec ) = 0.81748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
5.4101 2.6863 2.3338 1.4063 1.0932 1.0932 1.0265 1.0265 0.9752 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9183.36427036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87542746
PAW double counting = 9523.41940174 -9508.79522684
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1220.22335180
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.38917997 eV
energy without entropy = -199.33276111 energy(sigma->0) = -199.37037368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4104948E-02 (-0.6075256E-04)
number of electron 99.0000007 magnetization
augmentation part 5.4481079 magnetization
Broyden mixing:
rms(total) = 0.21076E-02 rms(broyden)= 0.21040E-02
rms(prec ) = 0.43776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
6.5222 3.0752 2.3635 2.0362 1.1076 1.1076 1.2111 1.0721 1.0721 0.8992
0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9183.81450105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86040930
PAW double counting = 9526.55498577 -9511.93107562
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1219.76194316
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39328492 eV
energy without entropy = -199.33686606 energy(sigma->0) = -199.37447863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4208890E-02 (-0.3842660E-04)
number of electron 99.0000007 magnetization
augmentation part 5.4482831 magnetization
Broyden mixing:
rms(total) = 0.18058E-02 rms(broyden)= 0.18053E-02
rms(prec ) = 0.27525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
6.7683 3.1236 2.3000 2.3000 1.1056 1.1056 1.3170 1.0052 1.0052 1.1200
0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.04678336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84977906
PAW double counting = 9528.14116510 -9513.51950849
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.52098594
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39749381 eV
energy without entropy = -199.34107495 energy(sigma->0) = -199.37868752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1216939E-02 (-0.7639638E-05)
number of electron 99.0000007 magnetization
augmentation part 5.4483957 magnetization
Broyden mixing:
rms(total) = 0.15158E-02 rms(broyden)= 0.15156E-02
rms(prec ) = 0.21027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0518
7.3891 4.2068 2.4637 2.4637 1.8262 1.1109 1.1109 1.0512 1.0512 1.0531
1.0531 0.9754 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.11929125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84782206
PAW double counting = 9526.80399439 -9512.18151919
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.44855659
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39871075 eV
energy without entropy = -199.34229189 energy(sigma->0) = -199.37990446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.8788419E-03 (-0.1048194E-04)
number of electron 99.0000007 magnetization
augmentation part 5.4479219 magnetization
Broyden mixing:
rms(total) = 0.54293E-03 rms(broyden)= 0.54213E-03
rms(prec ) = 0.86745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0538
7.4352 4.7287 2.5762 2.5762 1.8141 1.0968 1.0968 1.2121 1.2121 1.0477
1.0477 1.1015 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.16954499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84906366
PAW double counting = 9526.56444513 -9511.94195984
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.40043339
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39958959 eV
energy without entropy = -199.34317074 energy(sigma->0) = -199.38078331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2305520E-03 (-0.1632424E-05)
number of electron 99.0000007 magnetization
augmentation part 5.4478677 magnetization
Broyden mixing:
rms(total) = 0.31987E-03 rms(broyden)= 0.31958E-03
rms(prec ) = 0.53335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0938
7.9143 5.2980 2.7190 2.5981 2.0305 1.4721 1.1120 1.1120 1.1650 1.1650
1.0285 1.0285 0.9320 0.9320 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.19978816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84931197
PAW double counting = 9525.99251443 -9511.36971581
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.37098241
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39982014 eV
energy without entropy = -199.34340129 energy(sigma->0) = -199.38101386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1326374E-03 (-0.1103326E-05)
number of electron 99.0000007 magnetization
augmentation part 5.4478061 magnetization
Broyden mixing:
rms(total) = 0.48057E-03 rms(broyden)= 0.48048E-03
rms(prec ) = 0.58838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0653
8.0194 5.4897 2.8348 2.5393 2.0680 1.5831 0.9059 0.9059 1.0795 1.0795
1.0400 1.0400 1.1625 1.1625 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.21373047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84973006
PAW double counting = 9526.03778902 -9511.41502289
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.35755834
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39995278 eV
energy without entropy = -199.34353393 energy(sigma->0) = -199.38114649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4506546E-04 (-0.2787304E-06)
number of electron 99.0000007 magnetization
augmentation part 5.4478192 magnetization
Broyden mixing:
rms(total) = 0.28092E-03 rms(broyden)= 0.28090E-03
rms(prec ) = 0.36108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1523
8.3737 5.9313 3.3145 2.4995 2.4995 2.0453 1.1083 1.1083 1.3820 1.2084
1.2084 1.0617 1.0617 0.9980 0.9314 0.9314 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.22375742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84963059
PAW double counting = 9526.26511270 -9511.64247692
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.34734664
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.39999784 eV
energy without entropy = -199.34357899 energy(sigma->0) = -199.38119156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5451069E-04 (-0.8532155E-06)
number of electron 99.0000007 magnetization
augmentation part 5.4479511 magnetization
Broyden mixing:
rms(total) = 0.32921E-03 rms(broyden)= 0.32897E-03
rms(prec ) = 0.37499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
8.5031 5.9188 3.4653 2.5914 2.4562 1.8872 1.1096 1.1096 1.1099 1.1099
1.1963 1.1963 1.0343 1.0343 0.9379 0.9379 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.22695597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84894001
PAW double counting = 9526.46282993 -9511.84030237
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.34340379
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40005235 eV
energy without entropy = -199.34363350 energy(sigma->0) = -199.38124607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2030553E-05 (-0.1444169E-06)
number of electron 99.0000007 magnetization
augmentation part 5.4479511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5200.90033299
-Hartree energ DENC = -9184.22800491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84911528
PAW double counting = 9526.39308881 -9511.77054511
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1219.34254828
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.40005439 eV
energy without entropy = -199.34363553 energy(sigma->0) = -199.38124810
--------------------------------------------------------------------------------------------------------
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 -93.7788 2 -93.9476 3 -80.1146 4 -80.7051 5 -79.9061
6 -79.9190 7 -79.9682 8 -79.8582 9 -79.8725 10 -59.0221
11 -58.9348 12 -58.9870 13 -59.1542 14 -59.0551 15 -59.0384
16 -41.7141 17 -41.4968 18 -41.5479 19 -41.1744 20 -41.0434
21 -41.2571 22 -41.2883 23 -41.2259 24 -41.2386 25 -41.4210
26 -41.4760 27 -41.4016 28 -41.3290 29 -41.3602 30 -41.2718
31 -41.2694 32 -41.3091 33 -41.3161 34 -42.2016 35 -42.1639
36 -71.7520
E-fermi : -2.6506 XC(G=0): -1.9265 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6704 2.00000
2 -25.2341 2.00000
3 -24.7589 2.00000
4 -24.4186 2.00000
5 -24.3957 2.00000
6 -24.3940 2.00000
7 -23.9640 2.00000
8 -20.0198 2.00000
9 -16.7468 2.00000
10 -16.5902 2.00000
11 -16.2961 2.00000
12 -15.9858 2.00000
13 -15.9576 2.00000
14 -15.6523 2.00000
15 -13.4265 2.00000
16 -12.4405 2.00000
17 -11.6834 2.00000
18 -11.6025 2.00000
19 -11.4840 2.00000
20 -11.2384 2.00000
21 -11.1551 2.00000
22 -10.7372 2.00000
23 -10.4168 2.00000
24 -10.3523 2.00000
25 -10.2758 2.00000
26 -10.2115 2.00000
27 -10.1429 2.00000
28 -10.1047 2.00000
29 -10.0794 2.00000
30 -10.0337 2.00000
31 -9.9830 2.00000
32 -9.9581 2.00000
33 -9.8093 2.00000
34 -9.7835 2.00000
35 -8.7928 2.00000
36 -8.1765 2.00000
37 -8.0962 2.00000
38 -7.6709 2.00000
39 -7.4777 2.00000
40 -6.9455 2.00000
41 -6.8356 2.00000
42 -6.7285 2.00000
43 -6.6567 2.00000
44 -6.3936 2.00000
45 -6.2732 2.00000
46 -6.2266 2.00000
47 -6.0169 2.00000
48 -5.8491 2.00000
49 -5.2096 2.00000
50 -2.6508 1.00163
51 -0.3116 -0.00000
52 0.2058 -0.00000
53 0.3750 -0.00000
54 0.4497 -0.00000
55 0.5543 -0.00000
56 0.6724 -0.00000
57 0.8438 -0.00000
58 1.0154 -0.00000
59 1.1239 -0.00000
60 1.2315 -0.00000
61 1.2960 -0.00000
62 1.3467 -0.00000
63 1.5170 -0.00000
64 1.5367 -0.00000
65 1.5860 -0.00000
66 1.6589 -0.00000
67 1.7588 -0.00000
68 1.7945 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6703 2.00000
2 -25.2341 2.00000
3 -24.7588 2.00000
4 -24.4184 2.00000
5 -24.3956 2.00000
6 -24.3939 2.00000
7 -23.9639 2.00000
8 -20.0197 2.00000
9 -16.7469 2.00000
10 -16.5901 2.00000
11 -16.2961 2.00000
12 -15.9858 2.00000
13 -15.9575 2.00000
14 -15.6522 2.00000
15 -13.4265 2.00000
16 -12.4404 2.00000
17 -11.6832 2.00000
18 -11.6025 2.00000
19 -11.4839 2.00000
20 -11.2383 2.00000
21 -11.1549 2.00000
22 -10.7371 2.00000
23 -10.4168 2.00000
24 -10.3523 2.00000
25 -10.2755 2.00000
26 -10.2120 2.00000
27 -10.1423 2.00000
28 -10.1041 2.00000
29 -10.0793 2.00000
30 -10.0335 2.00000
31 -9.9831 2.00000
32 -9.9580 2.00000
33 -9.8090 2.00000
34 -9.7831 2.00000
35 -8.7925 2.00000
36 -8.1761 2.00000
37 -8.0961 2.00000
38 -7.6703 2.00000
39 -7.4782 2.00000
40 -6.9450 2.00000
41 -6.8356 2.00000
42 -6.7294 2.00000
43 -6.6561 2.00000
44 -6.3930 2.00000
45 -6.2726 2.00000
46 -6.2265 2.00000
47 -6.0167 2.00000
48 -5.8491 2.00000
49 -5.2095 2.00000
50 -2.6505 0.99898
51 -0.1451 -0.00000
52 0.0030 -0.00000
53 0.3522 -0.00000
54 0.4245 -0.00000
55 0.6512 -0.00000
56 0.7042 -0.00000
57 0.7773 -0.00000
58 0.9118 -0.00000
59 1.0014 -0.00000
60 1.0322 -0.00000
61 1.3354 -0.00000
62 1.4029 -0.00000
63 1.4494 -0.00000
64 1.6234 -0.00000
65 1.6875 -0.00000
66 1.7288 -0.00000
67 1.7707 -0.00000
68 1.8913 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6703 2.00000
2 -25.2341 2.00000
3 -24.7588 2.00000
4 -24.4184 2.00000
5 -24.3956 2.00000
6 -24.3938 2.00000
7 -23.9639 2.00000
8 -20.0197 2.00000
9 -16.7468 2.00000
10 -16.5902 2.00000
11 -16.2961 2.00000
12 -15.9858 2.00000
13 -15.9575 2.00000
14 -15.6522 2.00000
15 -13.4265 2.00000
16 -12.4404 2.00000
17 -11.6834 2.00000
18 -11.6024 2.00000
19 -11.4839 2.00000
20 -11.2383 2.00000
21 -11.1549 2.00000
22 -10.7370 2.00000
23 -10.4167 2.00000
24 -10.3524 2.00000
25 -10.2756 2.00000
26 -10.2113 2.00000
27 -10.1428 2.00000
28 -10.1045 2.00000
29 -10.0792 2.00000
30 -10.0334 2.00000
31 -9.9830 2.00000
32 -9.9580 2.00000
33 -9.8090 2.00000
34 -9.7832 2.00000
35 -8.7926 2.00000
36 -8.1764 2.00000
37 -8.0960 2.00000
38 -7.6709 2.00000
39 -7.4773 2.00000
40 -6.9454 2.00000
41 -6.8351 2.00000
42 -6.7285 2.00000
43 -6.6567 2.00000
44 -6.3932 2.00000
45 -6.2731 2.00000
46 -6.2266 2.00000
47 -6.0162 2.00000
48 -5.8491 2.00000
49 -5.2094 2.00000
50 -2.6508 1.00099
51 -0.1582 -0.00000
52 0.0073 -0.00000
53 0.3454 -0.00000
54 0.4990 -0.00000
55 0.5416 -0.00000
56 0.6363 -0.00000
57 0.8423 -0.00000
58 0.9400 -0.00000
59 0.9822 -0.00000
60 1.0900 -0.00000
61 1.2367 -0.00000
62 1.5085 -0.00000
63 1.5617 -0.00000
64 1.6222 -0.00000
65 1.6820 -0.00000
66 1.7925 -0.00000
67 1.8218 -0.00000
68 1.8776 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.6702 2.00000
2 -25.2340 2.00000
3 -24.7588 2.00000
4 -24.4183 2.00000
5 -24.3955 2.00000
6 -24.3938 2.00000
7 -23.9638 2.00000
8 -20.0196 2.00000
9 -16.7469 2.00000
10 -16.5900 2.00000
11 -16.2960 2.00000
12 -15.9858 2.00000
13 -15.9574 2.00000
14 -15.6522 2.00000
15 -13.4264 2.00000
16 -12.4403 2.00000
17 -11.6832 2.00000
18 -11.6024 2.00000
19 -11.4838 2.00000
20 -11.2382 2.00000
21 -11.1548 2.00000
22 -10.7371 2.00000
23 -10.4166 2.00000
24 -10.3524 2.00000
25 -10.2754 2.00000
26 -10.2118 2.00000
27 -10.1423 2.00000
28 -10.1042 2.00000
29 -10.0791 2.00000
30 -10.0333 2.00000
31 -9.9831 2.00000
32 -9.9579 2.00000
33 -9.8090 2.00000
34 -9.7831 2.00000
35 -8.7924 2.00000
36 -8.1760 2.00000
37 -8.0958 2.00000
38 -7.6704 2.00000
39 -7.4778 2.00000
40 -6.9450 2.00000
41 -6.8351 2.00000
42 -6.7294 2.00000
43 -6.6561 2.00000
44 -6.3928 2.00000
45 -6.2724 2.00000
46 -6.2263 2.00000
47 -6.0162 2.00000
48 -5.8489 2.00000
49 -5.2094 2.00000
50 -2.6505 0.99841
51 0.0269 -0.00000
52 0.0820 -0.00000
53 0.1696 -0.00000
54 0.3460 -0.00000
55 0.4425 -0.00000
56 0.6932 -0.00000
57 0.7838 -0.00000
58 0.8140 -0.00000
59 1.0127 -0.00000
60 1.1560 -0.00000
61 1.1727 -0.00000
62 1.3751 -0.00000
63 1.5164 -0.00000
64 1.6085 -0.00000
65 1.7590 -0.00000
66 1.8489 -0.00000
67 1.8847 -0.00000
68 2.0071 -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
19.629 27.394 -0.000 0.005 0.000 -0.000 0.010 0.001
27.394 38.235 -0.000 0.007 0.001 -0.000 0.014 0.001
-0.000 -0.000 4.350 0.001 0.001 8.115 0.001 0.002
0.005 0.007 0.001 4.349 0.001 0.001 8.114 0.001
0.000 0.001 0.001 0.001 4.349 0.002 0.001 8.114
-0.000 -0.000 8.115 0.001 0.002 15.150 0.003 0.003
0.010 0.014 0.001 8.114 0.001 0.003 15.147 0.002
0.001 0.001 0.002 0.001 8.114 0.003 0.002 15.147
total augmentation occupancy for first ion, spin component: 1
13.004 -6.907 -0.122 0.132 -0.011 0.051 -0.037 0.006
-6.907 3.841 0.081 -0.123 0.005 -0.032 0.029 -0.004
-0.122 0.081 6.097 0.153 0.187 -2.021 -0.067 -0.100
0.132 -0.123 0.153 5.756 0.097 -0.068 -1.878 -0.046
-0.011 0.005 0.187 0.097 5.982 -0.100 -0.046 -1.950
0.051 -0.032 -2.021 -0.068 -0.100 0.693 0.027 0.042
-0.037 0.029 -0.067 -1.878 -0.046 0.027 0.635 0.018
0.006 -0.004 -0.100 -0.046 -1.950 0.042 0.018 0.662
------------------------ 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 1887.41330 2266.93419 1046.54745 -146.21804 738.48066 -337.61500
Hartree 3187.04787 3618.73786 2378.45286 -109.19062 671.43592 -274.65299
E(xc) -411.75696 -411.84659 -411.97293 -0.11485 0.14069 0.01569
Local -6172.91916 -6996.78791 -4536.40286 250.18083 -1402.59320 612.13644
n-local -199.49743 -204.72317 -200.96934 -0.69629 -0.67857 -3.81395
augment 38.51093 39.62076 38.98611 0.19027 0.05982 0.95010
Kinetic 1647.53548 1664.32929 1661.88564 5.76713 -6.94796 2.91804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5959089 -6.6654925 -6.4030200 -0.0815684 -0.1026280 -0.0616733
in kB -4.8925073 -4.9441208 -4.7494322 -0.0605033 -0.0761242 -0.0457461
external PRESSURE = -4.8620201 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
-----------------------------------------------------------------------------------------------
0.334E+02 0.710E+02 0.428E+02 -.335E+02 -.710E+02 -.448E+02 0.142E+00 0.369E-01 0.204E+01 0.464E-03 0.599E-03 -.331E-03
-.386E+02 -.319E+01 -.758E+02 0.398E+02 0.326E+01 0.768E+02 -.114E+01 -.334E-01 -.934E+00 0.130E-03 0.567E-03 0.391E-03
0.158E+02 0.170E+03 -.119E+03 -.188E+02 -.186E+03 0.130E+03 0.294E+01 0.156E+02 -.112E+02 0.103E-03 0.213E-03 -.790E-03
0.168E+03 -.145E+03 0.587E+02 -.191E+03 0.131E+03 -.825E+02 0.229E+02 0.143E+02 0.238E+02 0.694E-04 0.238E-03 -.197E-04
-.146E+03 0.279E+02 -.303E+03 0.175E+03 -.203E+02 0.320E+03 -.290E+02 -.757E+01 -.165E+02 -.138E-03 0.160E-03 0.466E-03
-.307E+03 -.916E+01 -.163E+03 0.328E+03 -.449E+00 0.191E+03 -.214E+02 0.962E+01 -.271E+02 0.391E-03 0.412E-03 -.384E-03
-.954E+02 -.157E+03 0.175E+03 0.112E+03 0.182E+03 -.157E+03 -.167E+02 -.245E+02 -.178E+02 -.152E-03 -.523E-03 -.358E-03
0.585E+02 0.313E+03 0.100E+03 -.841E+02 -.338E+03 -.107E+03 0.255E+02 0.250E+02 0.615E+01 0.171E-02 0.218E-03 0.599E-04
0.247E+03 0.221E+03 0.929E+02 -.257E+03 -.255E+03 -.997E+02 0.943E+01 0.339E+02 0.678E+01 -.373E-03 0.157E-02 0.133E-03
0.192E+02 -.258E+03 -.650E+02 -.200E+02 0.266E+03 0.699E+02 0.109E+01 -.825E+01 -.476E+01 0.311E-04 -.305E-03 -.242E-03
0.119E+03 0.101E+03 -.212E+03 -.125E+03 -.103E+03 0.216E+03 0.553E+01 0.247E+01 -.412E+01 0.598E-03 0.472E-03 -.409E-03
-.191E+03 -.122E+03 0.120E+03 0.194E+03 0.125E+03 -.126E+03 -.241E+01 -.316E+01 0.588E+01 -.335E-04 -.156E-03 0.243E-03
-.298E+01 -.411E+02 0.283E+03 0.229E+01 0.413E+02 -.289E+03 0.686E+00 -.123E+00 0.669E+01 0.102E-03 -.191E-03 0.698E-03
-.200E+03 0.149E+03 0.523E+02 0.207E+03 -.150E+03 -.523E+02 -.660E+01 0.167E+01 0.348E-01 0.113E-02 -.194E-03 -.787E-04
0.230E+03 -.823E+02 0.344E+02 -.235E+03 0.873E+02 -.337E+02 0.472E+01 -.498E+01 -.703E+00 -.724E-03 0.829E-03 0.159E-03
-.123E+02 -.812E+00 0.133E+02 0.160E+02 -.125E+01 -.182E+02 -.378E+01 0.225E+01 0.492E+01 0.333E-04 -.580E-05 -.774E-04
-.506E+02 -.568E+02 -.438E+02 0.551E+02 0.582E+02 0.466E+02 -.462E+01 -.143E+01 -.294E+01 0.657E-05 0.790E-05 -.126E-04
0.373E+02 -.730E+02 0.257E+02 -.407E+02 0.774E+02 -.286E+02 0.325E+01 -.420E+01 0.270E+01 0.295E-04 0.214E-05 -.395E-05
-.960E+01 0.613E+02 -.676E+02 0.115E+02 -.655E+02 0.708E+02 -.189E+01 0.425E+01 -.320E+01 0.602E-04 0.599E-04 -.933E-04
0.393E+02 -.264E+02 -.720E+02 -.417E+02 0.304E+02 0.753E+02 0.237E+01 -.399E+01 -.334E+01 0.641E-04 0.479E-04 -.990E-04
0.668E+02 0.413E+02 -.785E+01 -.707E+02 -.433E+02 0.445E+01 0.397E+01 0.204E+01 0.338E+01 0.510E-04 0.591E-04 -.122E-04
-.841E+02 0.633E+01 0.250E+02 0.893E+02 -.838E+01 -.261E+02 -.514E+01 0.204E+01 0.116E+01 -.332E-04 -.422E-04 0.697E-04
-.103E+02 -.218E+02 0.687E+02 0.694E+01 0.209E+02 -.732E+02 0.336E+01 0.912E+00 0.452E+01 0.384E-04 -.146E-04 0.105E-03
-.376E+02 -.814E+02 0.526E+01 0.380E+02 0.869E+02 -.440E+01 -.427E+00 -.553E+01 -.868E+00 -.362E-04 -.941E-04 0.505E-04
-.601E+02 -.959E+01 0.697E+02 0.652E+02 0.986E+01 -.722E+02 -.505E+01 -.265E+00 0.249E+01 -.564E-04 -.609E-04 0.162E-03
0.290E+02 0.465E+02 0.724E+02 -.316E+02 -.511E+02 -.742E+02 0.259E+01 0.465E+01 0.181E+01 0.790E-04 0.640E-04 0.140E-03
0.337E+02 -.593E+02 0.611E+02 -.367E+02 0.637E+02 -.627E+02 0.301E+01 -.447E+01 0.165E+01 0.692E-04 -.111E-03 0.146E-03
-.325E+02 0.725E+02 0.422E+02 0.333E+02 -.774E+02 -.450E+02 -.823E+00 0.489E+01 0.280E+01 0.570E-04 0.122E-03 0.657E-04
-.687E+02 -.122E+02 0.459E+02 0.715E+02 0.162E+02 -.485E+02 -.284E+01 -.400E+01 0.262E+01 -.103E-04 -.156E-03 0.665E-04
-.535E+02 0.367E+02 -.508E+02 0.556E+02 -.372E+02 0.560E+02 -.208E+01 0.524E+00 -.520E+01 -.282E-04 -.515E-05 -.203E-03
0.444E+02 -.352E+02 -.466E+02 -.439E+02 0.378E+02 0.516E+02 -.454E+00 -.263E+01 -.496E+01 -.776E-04 -.459E-04 -.153E-03
0.351E+02 -.551E+02 0.589E+02 -.345E+02 0.589E+02 -.629E+02 -.665E+00 -.381E+01 0.403E+01 -.582E-04 -.118E-03 0.178E-03
0.842E+02 0.187E+02 0.121E+02 -.895E+02 -.209E+02 -.126E+02 0.524E+01 0.218E+01 0.425E+00 0.510E-04 0.107E-03 0.226E-04
0.704E+02 -.460E+02 0.893E+01 -.761E+02 0.495E+02 -.118E+02 0.555E+01 -.350E+01 0.275E+01 -.139E-03 0.584E-04 0.192E-05
-.279E+02 -.596E+02 -.576E+02 0.318E+02 0.643E+02 0.613E+02 -.377E+01 -.474E+01 -.359E+01 0.681E-05 0.102E-03 0.315E-04
0.959E+02 -.419E+02 -.148E+03 -.103E+03 0.194E+02 0.163E+03 0.743E+01 0.224E+02 -.151E+02 -.336E-03 0.154E-03 0.700E-04
-----------------------------------------------------------------------------------------------
-.109E+01 -.616E+02 0.357E+02 0.284E-13 0.171E-12 -.853E-13 0.107E+01 0.616E+02 -.357E+02 0.308E-02 0.404E-02 -.592E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.51798 4.36771 4.90199 -0.003387 0.005162 0.024396
5.49449 6.07874 7.32469 0.024631 0.035754 0.035854
4.93579 4.85764 6.40772 -0.033837 -0.058531 -0.054232
4.51148 7.36866 6.88795 0.003799 0.162537 0.045375
5.39828 5.73014 8.90515 0.000929 -0.020408 0.024705
7.06631 6.44305 7.08426 -0.020680 0.017832 -0.027096
5.13157 5.52484 3.89968 -0.004696 -0.003310 -0.013780
5.12291 2.88377 4.57640 0.003269 0.005570 -0.008202
2.90299 4.17362 4.74280 -0.010686 0.010294 -0.008242
4.63653 8.63104 7.38488 0.350573 -0.287942 0.130100
4.28523 5.16822 9.60829 -0.011583 -0.008413 0.010335
7.55416 7.09009 5.90001 0.002655 0.006376 -0.012470
4.96203 5.48964 2.47805 0.004488 0.012650 -0.005552
6.52885 2.62552 4.54776 -0.005932 -0.000944 -0.014167
1.96844 5.24931 4.86922 0.012246 -0.008082 0.003157
3.40121 8.60425 9.12221 -0.120171 0.196922 0.060797
5.54461 8.89104 7.94598 -0.146902 -0.035841 -0.095504
4.04775 9.38594 6.88129 -0.145783 0.162264 -0.142135
4.65600 4.33978 10.23065 -0.012263 0.023343 0.002786
3.83316 5.93750 10.25350 0.007689 -0.000929 -0.027563
3.51257 4.77525 8.92695 0.035744 0.004974 -0.019755
8.55448 6.69120 5.67719 -0.004197 -0.014253 0.033154
6.89609 6.91038 5.03473 0.034604 0.013482 -0.011935
7.63560 8.17498 6.07488 -0.007104 -0.005603 -0.004808
5.95045 5.53990 1.99686 0.011486 -0.001196 -0.006480
4.45181 4.57282 2.13988 -0.000084 0.000919 0.001337
4.37135 6.36241 2.16108 -0.011762 0.008995 -0.011188
6.68654 1.68284 4.00649 0.001454 -0.023156 0.004756
7.08186 3.42708 4.02802 -0.004195 -0.007868 -0.005958
6.93200 2.52577 5.56812 -0.010723 -0.011060 0.026238
2.06486 5.75648 5.84248 0.000664 0.005142 0.024784
2.10804 5.99588 4.06988 0.001934 0.002194 -0.005982
0.95791 4.82683 4.78581 0.000586 -0.021670 0.000000
2.02516 9.44872 9.50067 -0.159933 0.003228 -0.163984
3.35374 9.63470 10.40806 0.100515 -0.013012 0.067447
2.80332 8.93040 9.90942 0.116653 -0.155424 0.143810
-----------------------------------------------------------------------------------
total drift: -0.017939 -0.000522 -0.012034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.4000543854 eV
energy without entropy= -199.3436355332 energy(sigma->0) = -199.38124810
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.982 0.492 2.107
2 0.631 0.980 0.491 2.102
3 1.232 2.990 0.005 4.227
4 1.244 2.928 0.015 4.188
5 1.235 2.947 0.012 4.194
6 1.239 2.937 0.012 4.188
7 1.240 2.935 0.012 4.186
8 1.239 2.938 0.012 4.189
9 1.238 2.938 0.012 4.189
10 0.676 1.397 0.039 2.112
11 0.667 1.447 0.039 2.153
12 0.667 1.449 0.039 2.155
13 0.667 1.449 0.040 2.155
14 0.667 1.449 0.040 2.156
15 0.666 1.449 0.040 2.155
16 0.156 0.004 0.000 0.160
17 0.162 0.002 0.000 0.165
18 0.166 0.002 0.000 0.168
19 0.167 0.002 0.000 0.169
20 0.166 0.002 0.000 0.168
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 0.168
24 0.167 0.002 0.000 0.169
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.168
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 0.166 0.002 0.000 0.169
31 0.166 0.002 0.000 0.168
32 0.167 0.002 0.000 0.169
33 0.167 0.002 0.000 0.169
34 0.164 0.004 0.000 0.168
35 0.163 0.004 0.000 0.167
36 0.987 2.189 0.020 3.196
--------------------------------------------------
tot 18.24 33.45 1.32 53.01
total amount of memory used by VASP MPI-rank0 155973. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4018. 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): 146.820
User time (sec): 131.815
System time (sec): 15.005
Elapsed time (sec): 150.328
Maximum memory used (kb): 766636.
Average memory used (kb): N/A
Minor page faults: 153292
Major page faults: 1
Voluntary context switches: 4987