vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.26 22:11:21
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELECT = 93.0
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.315 0.527 0.533- 14 1.67 11 1.72 4 1.89 3 1.90 2 2.58
2 0.482 0.587 0.511- 13 1.66 15 1.66 3 1.89 4 1.90 1 2.58
3 0.418 0.472 0.627- 16 1.10 17 1.10 2 1.89 1 1.90
4 0.381 0.618 0.401- 18 1.10 19 1.10 1 1.89 2 1.90
5 0.476 0.808 0.671- 21 1.10 20 1.10 22 1.10 13 1.43
6 0.215 0.627 0.738- 24 1.10 25 1.10 23 1.11 14 1.43
7 0.592 0.101 0.423- 27 1.10 28 1.10 26 1.11 12 1.46
8 0.627 0.182 0.646- 29 1.10 31 1.10 30 1.11 12 1.45
9 0.239 0.271 0.552- 32 1.10 33 1.11 34 1.11 11 1.45
10 0.187 0.411 0.369- 36 1.10 35 1.11 37 1.11 11 1.45
11 0.249 0.396 0.480- 9 1.45 10 1.45 1 1.72
12 0.571 0.197 0.528- 39 1.03 8 1.45 7 1.46
13 0.524 0.723 0.581- 5 1.43 2 1.66
14 0.261 0.649 0.615- 6 1.43 1 1.67
15 0.566 0.506 0.440- 38 0.98 2 1.66
16 0.422 0.494 0.735- 3 1.10
17 0.437 0.367 0.612- 3 1.10
18 0.363 0.723 0.381- 4 1.10
19 0.385 0.564 0.305- 4 1.10
20 0.420 0.859 0.621- 5 1.10
21 0.523 0.884 0.708- 5 1.10
22 0.450 0.752 0.758- 5 1.10
23 0.260 0.585 0.816- 6 1.11
24 0.190 0.724 0.774- 6 1.10
25 0.158 0.559 0.726- 6 1.10
26 0.664 0.101 0.393- 7 1.11
27 0.552 0.122 0.333- 7 1.10
28 0.576 0.999 0.457- 7 1.10
29 0.611 0.262 0.719- 8 1.10
30 0.700 0.185 0.625- 8 1.11
31 0.613 0.085 0.695- 8 1.10
32 0.289 0.263 0.632- 9 1.10
33 0.249 0.184 0.484- 9 1.11
34 0.172 0.260 0.598- 9 1.11
35 0.195 0.328 0.296- 10 1.11
36 0.200 0.505 0.316- 10 1.10
37 0.117 0.412 0.402- 10 1.11
38 0.594 0.547 0.362- 15 0.98
39 0.577 0.293 0.491- 12 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.314604160 0.527081880 0.533111960
0.481602310 0.586726900 0.510854480
0.418061620 0.472363940 0.627194360
0.380651850 0.618095480 0.400562900
0.476206960 0.808066480 0.671232700
0.215405350 0.627139500 0.738177940
0.592474380 0.101327380 0.423095300
0.626627640 0.182119930 0.646030440
0.239354310 0.270688070 0.552129320
0.187323480 0.411156420 0.369099870
0.249088510 0.396016120 0.480135210
0.571152440 0.197455670 0.527664060
0.523509550 0.722911900 0.581287630
0.261082790 0.648798750 0.614981070
0.565782080 0.505724090 0.439680650
0.421623020 0.494470400 0.734743770
0.437056290 0.367003420 0.611506550
0.362535880 0.722677050 0.380959090
0.384825930 0.564394320 0.304736810
0.419906980 0.858614620 0.621385800
0.522970320 0.884411070 0.707838510
0.450369420 0.751780610 0.757952370
0.260038690 0.585479350 0.815706620
0.190146780 0.724139080 0.773799680
0.158234840 0.558606470 0.725602690
0.663976850 0.101484280 0.393169260
0.552372950 0.122443810 0.333347120
0.576211050 0.999279350 0.456877200
0.611155330 0.261513700 0.718595390
0.699551410 0.185134310 0.625286350
0.612513610 0.085358600 0.694614660
0.289162200 0.263411850 0.632425630
0.249028520 0.184315690 0.484425010
0.172417060 0.260358730 0.597929060
0.195035750 0.328457880 0.296387040
0.199927810 0.505484390 0.315587980
0.116820030 0.411781310 0.402311360
0.593969750 0.546742490 0.361798720
0.577460250 0.292764060 0.491113610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 93.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.647946 1.224440 5.712186 0.419834
Thomas-Fermi vector in A = 1.716419
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 19
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.31460416 0.52708188 0.53311196
0.48160231 0.58672690 0.51085448
0.41806162 0.47236394 0.62719436
0.38065185 0.61809548 0.40056290
0.47620696 0.80806648 0.67123270
0.21540535 0.62713950 0.73817794
0.59247438 0.10132738 0.42309530
0.62662764 0.18211993 0.64603044
0.23935431 0.27068807 0.55212932
0.18732348 0.41115642 0.36909987
0.24908851 0.39601612 0.48013521
0.57115244 0.19745567 0.52766406
0.52350955 0.72291190 0.58128763
0.26108279 0.64879875 0.61498107
0.56578208 0.50572409 0.43968065
0.42162302 0.49447040 0.73474377
0.43705629 0.36700342 0.61150655
0.36253588 0.72267705 0.38095909
0.38482593 0.56439432 0.30473681
0.41990698 0.85861462 0.62138580
0.52297032 0.88441107 0.70783851
0.45036942 0.75178061 0.75795237
0.26003869 0.58547935 0.81570662
0.19014678 0.72413908 0.77379968
0.15823484 0.55860647 0.72560269
0.66397685 0.10148428 0.39316926
0.55237295 0.12244381 0.33334712
0.57621105 0.99927935 0.45687720
0.61115533 0.26151370 0.71859539
0.69955141 0.18513431 0.62528635
0.61251361 0.08535860 0.69461466
0.28916220 0.26341185 0.63242563
0.24902852 0.18431569 0.48442501
0.17241706 0.26035873 0.59792906
0.19503575 0.32845788 0.29638704
0.19992781 0.50548439 0.31558798
0.11682003 0.41178131 0.40231136
0.59396975 0.54674249 0.36179872
0.57746025 0.29276406 0.49111361
position of ions in cartesian coordinates (Angst):
4.71906240 5.27081880 5.33111960
7.22403465 5.86726900 5.10854480
6.27092430 4.72363940 6.27194360
5.70977775 6.18095480 4.00562900
7.14310440 8.08066480 6.71232700
3.23108025 6.27139500 7.38177940
8.88711570 1.01327380 4.23095300
9.39941460 1.82119930 6.46030440
3.59031465 2.70688070 5.52129320
2.80985220 4.11156420 3.69099870
3.73632765 3.96016120 4.80135210
8.56728660 1.97455670 5.27664060
7.85264325 7.22911900 5.81287630
3.91624185 6.48798750 6.14981070
8.48673120 5.05724090 4.39680650
6.32434530 4.94470400 7.34743770
6.55584435 3.67003420 6.11506550
5.43803820 7.22677050 3.80959090
5.77238895 5.64394320 3.04736810
6.29860470 8.58614620 6.21385800
7.84455480 8.84411070 7.07838510
6.75554130 7.51780610 7.57952370
3.90058035 5.85479350 8.15706620
2.85220170 7.24139080 7.73799680
2.37352260 5.58606470 7.25602690
9.95965275 1.01484280 3.93169260
8.28559425 1.22443810 3.33347120
8.64316575 9.99279350 4.56877200
9.16732995 2.61513700 7.18595390
10.49327115 1.85134310 6.25286350
9.18770415 0.85358600 6.94614660
4.33743300 2.63411850 6.32425630
3.73542780 1.84315690 4.84425010
2.58625590 2.60358730 5.97929060
2.92553625 3.28457880 2.96387040
2.99891715 5.05484390 3.15587980
1.75230045 4.11781310 4.02311360
8.90954625 5.46742490 3.61798720
8.66190375 2.92764060 4.91113610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 193751. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4268. kBytes
fftplans : 28192. kBytes
grid : 73088. kBytes
one-center: 119. kBytes
wavefun : 58084. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2423
Maximum index for augmentation-charges 2166 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5958202E+03 (-0.2844150E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6127.61855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.70322853
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.01081443
eigenvalues EBANDS = -597.31843502
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.82020540 eV
energy without entropy = 595.83101983 energy(sigma->0) = 595.82381021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.6727972E+03 (-0.6502388E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6127.61855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.70322853
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00197930
eigenvalues EBANDS = -1270.12840346
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.97696930 eV
energy without entropy = -76.97894860 energy(sigma->0) = -76.97762907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1530351E+03 (-0.1519093E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6127.61855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.70322853
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.03620821
eigenvalues EBANDS = -1423.12530801
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.01206137 eV
energy without entropy = -229.97585315 energy(sigma->0) = -229.99999196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7359370E+01 (-0.7326755E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6127.61855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.70322853
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.03083365
eigenvalues EBANDS = -1430.49005245
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.37143123 eV
energy without entropy = -237.34059759 energy(sigma->0) = -237.36115335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1844909E+00 (-0.1840630E+00)
number of electron 92.9999985 magnetization
augmentation part 4.0554009 magnetization
Broyden mixing:
rms(total) = 0.27560E+01 rms(broyden)= 0.27539E+01
rms(prec ) = 0.32218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6127.61855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.70322853
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.03137227
eigenvalues EBANDS = -1430.67400472
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.55592214 eV
energy without entropy = -237.52454986 energy(sigma->0) = -237.54546471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) : 0.2240861E+02 (-0.5395751E+01)
number of electron 92.9999979 magnetization
augmentation part 3.4141291 magnetization
Broyden mixing:
rms(total) = 0.13427E+01 rms(broyden)= 0.13424E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
1.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6345.61133968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.19154448
PAW double counting = 4369.29484770 -4348.90329310
entropy T*S EENTRO = 0.00606833
eigenvalues EBANDS = -1200.54964717
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.14730751 eV
energy without entropy = -215.15337584 energy(sigma->0) = -215.14933029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2800078E+01 (-0.9438112E+00)
number of electron 92.9999977 magnetization
augmentation part 3.2841186 magnetization
Broyden mixing:
rms(total) = 0.67921E+00 rms(broyden)= 0.67904E+00
rms(prec ) = 0.73743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
1.3356 1.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6443.75089303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.92751948
PAW double counting = 6351.17052714 -6331.20094774
entropy T*S EENTRO = -0.00659803
eigenvalues EBANDS = -1104.91134920
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.34722945 eV
energy without entropy = -212.34063142 energy(sigma->0) = -212.34503011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.6986195E+00 (-0.1427111E+00)
number of electron 92.9999978 magnetization
augmentation part 3.3420748 magnetization
Broyden mixing:
rms(total) = 0.16525E+00 rms(broyden)= 0.16520E+00
rms(prec ) = 0.20369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.2845 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6481.25355265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.43633908
PAW double counting = 7642.45031122 -7622.45135434
entropy T*S EENTRO = -0.00263868
eigenvalues EBANDS = -1069.25222651
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.64860996 eV
energy without entropy = -211.64597128 energy(sigma->0) = -211.64773040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9720537E-01 (-0.2785754E-01)
number of electron 92.9999978 magnetization
augmentation part 3.3109680 magnetization
Broyden mixing:
rms(total) = 0.61140E-01 rms(broyden)= 0.61098E-01
rms(prec ) = 0.87494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.2350 1.0573 1.0573 1.6396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6505.37666424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.70775985
PAW double counting = 7987.49996499 -7967.60605229
entropy T*S EENTRO = -0.00075121
eigenvalues EBANDS = -1046.20017362
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.55140459 eV
energy without entropy = -211.55065338 energy(sigma->0) = -211.55115419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1203056E-01 (-0.4402324E-02)
number of electron 92.9999978 magnetization
augmentation part 3.3045054 magnetization
Broyden mixing:
rms(total) = 0.36786E-01 rms(broyden)= 0.36776E-01
rms(prec ) = 0.55889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
1.9905 1.9905 0.9844 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6512.06223984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.87598865
PAW double counting = 7984.68786234 -7964.76923711
entropy T*S EENTRO = 0.00037702
eigenvalues EBANDS = -1039.69663702
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53937403 eV
energy without entropy = -211.53975105 energy(sigma->0) = -211.53949970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3620304E-02 (-0.8391049E-03)
number of electron 92.9999978 magnetization
augmentation part 3.3091602 magnetization
Broyden mixing:
rms(total) = 0.18571E-01 rms(broyden)= 0.18566E-01
rms(prec ) = 0.36081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.3704 2.3704 1.0991 1.0991 1.0608 1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6515.73924422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.91901364
PAW double counting = 7944.18423248 -7924.24974295
entropy T*S EENTRO = 0.00110813
eigenvalues EBANDS = -1036.07563273
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53575373 eV
energy without entropy = -211.53686186 energy(sigma->0) = -211.53612310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.2979793E-02 (-0.6132228E-03)
number of electron 92.9999978 magnetization
augmentation part 3.3076361 magnetization
Broyden mixing:
rms(total) = 0.91944E-02 rms(broyden)= 0.91921E-02
rms(prec ) = 0.18972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.6859 2.6859 1.2140 1.2140 1.0054 1.0363 1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6522.35035193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.06927656
PAW double counting = 7925.55942914 -7905.62500483
entropy T*S EENTRO = 0.00202560
eigenvalues EBANDS = -1029.61266040
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53277393 eV
energy without entropy = -211.53479953 energy(sigma->0) = -211.53344913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.6660070E-03 (-0.2466393E-03)
number of electron 92.9999978 magnetization
augmentation part 3.3061606 magnetization
Broyden mixing:
rms(total) = 0.64323E-02 rms(broyden)= 0.64295E-02
rms(prec ) = 0.11578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
3.2840 2.4803 1.6380 1.3520 1.0683 1.0683 0.9705 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6525.46454272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.11118409
PAW double counting = 7911.76047246 -7891.82379061
entropy T*S EENTRO = 0.00250523
eigenvalues EBANDS = -1026.54378032
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53343994 eV
energy without entropy = -211.53594517 energy(sigma->0) = -211.53427502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1079555E-02 (-0.7679084E-04)
number of electron 92.9999978 magnetization
augmentation part 3.3060682 magnetization
Broyden mixing:
rms(total) = 0.31836E-02 rms(broyden)= 0.31825E-02
rms(prec ) = 0.65718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
4.3205 2.5557 2.3898 1.0552 1.0552 1.1949 1.1949 0.9700 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6526.82289362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.11300900
PAW double counting = 7912.74712316 -7892.80612025
entropy T*S EENTRO = 0.00284027
eigenvalues EBANDS = -1025.19298999
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53451950 eV
energy without entropy = -211.53735977 energy(sigma->0) = -211.53546625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.5236639E-03 (-0.3785900E-04)
number of electron 92.9999978 magnetization
augmentation part 3.3057281 magnetization
Broyden mixing:
rms(total) = 0.19724E-02 rms(broyden)= 0.19717E-02
rms(prec ) = 0.41839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
5.1918 2.6163 2.3555 1.6920 1.2496 1.2496 1.0646 1.0646 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6527.59949011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.11289541
PAW double counting = 7914.27439844 -7894.33230360
entropy T*S EENTRO = 0.00307781
eigenvalues EBANDS = -1024.41813304
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53504316 eV
energy without entropy = -211.53812097 energy(sigma->0) = -211.53606909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1935996E-03 (-0.1453899E-04)
number of electron 92.9999978 magnetization
augmentation part 3.3058713 magnetization
Broyden mixing:
rms(total) = 0.13363E-02 rms(broyden)= 0.13356E-02
rms(prec ) = 0.28088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
5.5587 2.8529 2.4824 1.9198 1.3376 0.9733 0.9733 1.0404 1.0404 1.1046
1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6527.61046709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.10477235
PAW double counting = 7914.56623276 -7894.62365209
entropy T*S EENTRO = 0.00320290
eigenvalues EBANDS = -1024.39983752
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53523676 eV
energy without entropy = -211.53843966 energy(sigma->0) = -211.53630439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6299487E-04 (-0.5332374E-05)
number of electron 92.9999978 magnetization
augmentation part 3.3057251 magnetization
Broyden mixing:
rms(total) = 0.86342E-03 rms(broyden)= 0.86325E-03
rms(prec ) = 0.19163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
6.5177 3.3262 2.4176 2.3168 1.3655 1.0706 1.0706 1.1623 1.1623 1.0816
0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6527.66677315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.10652006
PAW double counting = 7915.92534445 -7895.98346031
entropy T*S EENTRO = 0.00327609
eigenvalues EBANDS = -1024.34471882
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53529975 eV
energy without entropy = -211.53857585 energy(sigma->0) = -211.53639178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2935153E-04 (-0.5743345E-05)
number of electron 92.9999978 magnetization
augmentation part 3.3058116 magnetization
Broyden mixing:
rms(total) = 0.91775E-03 rms(broyden)= 0.91715E-03
rms(prec ) = 0.13997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
6.7317 3.5354 2.5220 2.3225 1.4125 1.4125 1.0908 0.9159 0.9843 1.0722
1.0722 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6527.56412841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.10509036
PAW double counting = 7915.20525122 -7895.26330342
entropy T*S EENTRO = 0.00332687
eigenvalues EBANDS = -1024.44607765
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53532911 eV
energy without entropy = -211.53865597 energy(sigma->0) = -211.53643806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.6528106E-05 (-0.2787860E-05)
number of electron 92.9999978 magnetization
augmentation part 3.3058116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3502.44877518
-Hartree energ DENC = -6527.50723486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.10629140
PAW double counting = 7914.88010409 -7894.93796018
entropy T*S EENTRO = 0.00333562
eigenvalues EBANDS = -1024.50438363
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.53533563 eV
energy without entropy = -211.53867125 energy(sigma->0) = -211.53644751
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -92.3834 2 -92.6849 3 -56.6694 4 -56.6825 5 -58.5701
6 -58.5756 7 -57.6163 8 -57.6938 9 -58.0827 10 -58.0751
11 -72.0776 12 -71.6484 13 -79.3321 14 -79.2471 15 -79.5508
16 -40.7581 17 -40.6612 18 -40.7047 19 -40.7606 20 -40.8044
21 -40.8702 22 -40.8472 23 -40.8558 24 -40.8817 25 -40.8606
26 -40.2406 27 -40.5160 28 -40.4084 29 -40.5752 30 -40.3034
31 -40.5364 32 -40.9262 33 -40.7001 34 -40.6954 35 -40.6962
36 -40.9329 37 -40.6734 38 -43.6753 39 -41.5953
E-fermi : -0.4218 XC(G=0): -3.3372 alpha+bet : -1.5642
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9621 2.00000
3 -23.7156 2.00000
4 -21.3416 2.00000
5 -21.0982 2.00000
6 -16.7679 2.00000
7 -16.4997 2.00000
8 -16.0156 2.00000
9 -15.7934 2.00000
10 -15.5779 2.00000
11 -14.9818 2.00000
12 -14.3220 2.00000
13 -14.0982 2.00000
14 -12.3137 2.00000
15 -11.5795 2.00000
16 -11.1114 2.00000
17 -10.7375 2.00000
18 -10.6873 2.00000
19 -10.1582 2.00000
20 -10.1111 2.00000
21 -9.9124 2.00000
22 -9.8189 2.00000
23 -9.7037 2.00000
24 -9.6832 2.00000
25 -9.5993 2.00000
26 -9.4572 2.00000
27 -9.4435 2.00000
28 -8.6387 2.00000
29 -8.4449 2.00000
30 -8.3663 2.00000
31 -8.2532 2.00000
32 -8.0671 2.00000
33 -7.9658 2.00000
34 -7.8798 2.00000
35 -7.4765 2.00000
36 -7.4242 2.00000
37 -6.9264 2.00000
38 -6.7507 2.00000
39 -6.5795 2.00000
40 -6.2755 2.00000
41 -5.9729 2.00000
42 -5.7844 2.00000
43 -5.5001 2.00000
44 -5.0274 2.00000
45 -4.1330 2.00000
46 -3.8106 2.00000
47 -0.6812 2.06946
48 -0.1240 -0.05627
49 0.0028 -0.01053
50 0.5514 -0.00000
51 0.7012 -0.00000
52 0.7794 -0.00000
53 0.8607 -0.00000
54 0.9066 -0.00000
55 1.1168 -0.00000
56 1.2533 -0.00000
57 1.3186 -0.00000
58 1.3637 -0.00000
59 1.3985 -0.00000
60 1.4596 -0.00000
61 1.5403 -0.00000
62 1.6073 -0.00000
63 1.6785 -0.00000
64 1.9010 -0.00000
65 1.9133 -0.00000
66 1.9738 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1962 2.00000
2 -23.9621 2.00000
3 -23.7156 2.00000
4 -21.3416 2.00000
5 -21.0982 2.00000
6 -16.7678 2.00000
7 -16.4997 2.00000
8 -16.0156 2.00000
9 -15.7936 2.00000
10 -15.5786 2.00000
11 -14.9815 2.00000
12 -14.3219 2.00000
13 -14.0978 2.00000
14 -12.3143 2.00000
15 -11.5796 2.00000
16 -11.1152 2.00000
17 -10.7270 2.00000
18 -10.6825 2.00000
19 -10.1567 2.00000
20 -10.1113 2.00000
21 -9.9100 2.00000
22 -9.8087 2.00000
23 -9.7127 2.00000
24 -9.6965 2.00000
25 -9.6063 2.00000
26 -9.4669 2.00000
27 -9.4465 2.00000
28 -8.6413 2.00000
29 -8.4476 2.00000
30 -8.3695 2.00000
31 -8.2518 2.00000
32 -8.0641 2.00000
33 -7.9570 2.00000
34 -7.8539 2.00000
35 -7.4755 2.00000
36 -7.4047 2.00000
37 -6.9668 2.00000
38 -6.7413 2.00000
39 -6.5796 2.00000
40 -6.2767 2.00000
41 -5.9723 2.00000
42 -5.7854 2.00000
43 -5.4985 2.00000
44 -5.0267 2.00000
45 -4.1330 2.00000
46 -3.8124 2.00000
47 -0.3853 0.69636
48 -0.2721 0.04867
49 0.1318 -0.00064
50 0.3349 -0.00000
51 0.3625 -0.00000
52 0.4248 -0.00000
53 0.9072 -0.00000
54 0.9383 -0.00000
55 1.0288 -0.00000
56 1.0759 -0.00000
57 1.1631 -0.00000
58 1.4537 -0.00000
59 1.5093 -0.00000
60 1.6274 -0.00000
61 1.6907 -0.00000
62 1.7175 -0.00000
63 1.7855 -0.00000
64 1.8672 -0.00000
65 1.9164 -0.00000
66 2.0962 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9621 2.00000
3 -23.7155 2.00000
4 -21.3416 2.00000
5 -21.0982 2.00000
6 -16.7679 2.00000
7 -16.4997 2.00000
8 -16.0156 2.00000
9 -15.7934 2.00000
10 -15.5778 2.00000
11 -14.9818 2.00000
12 -14.3221 2.00000
13 -14.0981 2.00000
14 -12.3136 2.00000
15 -11.5791 2.00000
16 -11.1116 2.00000
17 -10.7380 2.00000
18 -10.6878 2.00000
19 -10.1582 2.00000
20 -10.1110 2.00000
21 -9.9115 2.00000
22 -9.8186 2.00000
23 -9.7036 2.00000
24 -9.6832 2.00000
25 -9.5995 2.00000
26 -9.4571 2.00000
27 -9.4436 2.00000
28 -8.6387 2.00000
29 -8.4449 2.00000
30 -8.3661 2.00000
31 -8.2532 2.00000
32 -8.0670 2.00000
33 -7.9653 2.00000
34 -7.8798 2.00000
35 -7.4773 2.00000
36 -7.4246 2.00000
37 -6.9263 2.00000
38 -6.7506 2.00000
39 -6.5820 2.00000
40 -6.2760 2.00000
41 -5.9731 2.00000
42 -5.7838 2.00000
43 -5.4987 2.00000
44 -5.0278 2.00000
45 -4.1337 2.00000
46 -3.8106 2.00000
47 -0.4702 1.39681
48 -0.1843 -0.07046
49 0.1005 -0.00139
50 0.2404 -0.00003
51 0.4631 -0.00000
52 0.5497 -0.00000
53 0.7434 -0.00000
54 0.9290 -0.00000
55 1.0755 -0.00000
56 1.1636 -0.00000
57 1.3083 -0.00000
58 1.5050 -0.00000
59 1.5136 -0.00000
60 1.5950 -0.00000
61 1.6470 -0.00000
62 1.6999 -0.00000
63 1.7899 -0.00000
64 1.9027 -0.00000
65 1.9763 -0.00000
66 2.0494 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1960 2.00000
2 -23.9619 2.00000
3 -23.7154 2.00000
4 -21.3416 2.00000
5 -21.0981 2.00000
6 -16.7678 2.00000
7 -16.4997 2.00000
8 -16.0155 2.00000
9 -15.7935 2.00000
10 -15.5785 2.00000
11 -14.9815 2.00000
12 -14.3219 2.00000
13 -14.0976 2.00000
14 -12.3140 2.00000
15 -11.5791 2.00000
16 -11.1152 2.00000
17 -10.7274 2.00000
18 -10.6827 2.00000
19 -10.1565 2.00000
20 -10.1110 2.00000
21 -9.9088 2.00000
22 -9.8083 2.00000
23 -9.7126 2.00000
24 -9.6965 2.00000
25 -9.6062 2.00000
26 -9.4668 2.00000
27 -9.4465 2.00000
28 -8.6413 2.00000
29 -8.4472 2.00000
30 -8.3691 2.00000
31 -8.2516 2.00000
32 -8.0638 2.00000
33 -7.9564 2.00000
34 -7.8540 2.00000
35 -7.4762 2.00000
36 -7.4047 2.00000
37 -6.9667 2.00000
38 -6.7411 2.00000
39 -6.5817 2.00000
40 -6.2769 2.00000
41 -5.9723 2.00000
42 -5.7847 2.00000
43 -5.4970 2.00000
44 -5.0270 2.00000
45 -4.1335 2.00000
46 -3.8122 2.00000
47 -0.2203 -0.05177
48 -0.0319 -0.01876
49 0.1025 -0.00132
50 0.1944 -0.00012
51 0.3913 -0.00000
52 0.5389 -0.00000
53 0.6018 -0.00000
54 0.6200 -0.00000
55 0.7381 -0.00000
56 0.7956 -0.00000
57 0.9953 -0.00000
58 1.0498 -0.00000
59 1.1192 -0.00000
60 1.7626 -0.00000
61 2.0172 -0.00000
62 2.0537 -0.00000
63 2.2263 -0.00000
64 2.2922 -0.00000
65 2.4200 -0.00000
66 2.4663 -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
19.481 27.186 0.003 0.002 -0.008 0.006 0.004 -0.015
27.186 37.944 0.004 0.003 -0.011 0.008 0.005 -0.022
0.003 0.004 4.334 0.002 0.000 8.085 0.003 0.000
0.002 0.003 0.002 4.332 -0.000 0.003 8.081 -0.001
-0.008 -0.011 0.000 -0.000 4.334 0.000 -0.001 8.085
0.006 0.008 8.085 0.003 0.000 15.091 0.006 0.000
0.004 0.005 0.003 8.081 -0.001 0.006 15.084 -0.002
-0.015 -0.022 0.000 -0.001 8.085 0.000 -0.002 15.090
total augmentation occupancy for first ion, spin component: 1
9.761 -4.771 0.359 0.279 -0.660 -0.176 -0.127 0.270
-4.771 2.507 -0.279 -0.211 0.501 0.128 0.089 -0.185
0.359 -0.279 5.137 0.731 0.203 -1.591 -0.337 -0.055
0.279 -0.211 0.731 4.002 -0.154 -0.337 -1.094 0.080
-0.660 0.501 0.203 -0.154 4.828 -0.054 0.080 -1.443
-0.176 0.128 -1.591 -0.337 -0.054 0.514 0.136 0.011
-0.127 0.089 -0.337 -1.094 0.080 0.136 0.319 -0.035
0.270 -0.185 -0.055 0.080 -1.443 0.011 -0.035 0.451
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 21.59968 21.59968 21.59968
Ewald -509.43375 3170.29854 841.57929 150.80895 390.30010 -162.44297
Hartree 632.32783 4041.36540 1853.82773 144.40530 270.31829 -97.61213
E(xc) -356.09032 -355.16367 -355.14526 -0.11731 0.16888 -0.20025
Local -1099.94000 -8141.22315 -3622.00427 -301.19642 -652.86872 244.48329
n-local -132.83960 -130.85009 -128.12868 0.11523 1.82627 -0.42520
augment 13.04866 11.89080 10.72165 0.31848 -0.28029 1.50265
Kinetic 1426.54691 1377.73134 1373.34260 5.62856 -9.32026 14.57462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7805864 -4.3511484 -4.2072616 -0.0372304 0.1442636 -0.1199923
in kB -5.1062315 -4.6475409 -4.4938527 -0.0397665 0.1540906 -0.1281660
external PRESSURE = -4.7492084 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.398E+02 0.126E+02 0.260E+02 -.373E+02 -.135E+02 -.266E+02 -.245E+01 0.917E+00 0.543E+00 -.856E-03 0.107E-02 0.932E-03
-.449E+02 -.870E-01 0.356E+02 0.413E+02 -.314E+00 -.350E+02 0.361E+01 0.395E+00 -.642E+00 -.922E-03 0.328E-02 0.182E-02
-.328E+02 0.710E+02 -.115E+03 0.321E+02 -.699E+02 0.113E+03 0.658E+00 -.114E+01 0.134E+01 -.194E-03 -.105E-02 -.667E-03
0.261E+02 -.673E+02 0.157E+03 -.258E+02 0.668E+02 -.155E+03 -.286E+00 0.446E+00 -.194E+01 -.327E-03 0.305E-02 0.247E-02
0.788E+01 -.125E+03 -.141E+03 -.111E+02 0.129E+03 0.145E+03 0.321E+01 -.422E+01 -.425E+01 -.642E-03 0.424E-02 -.112E-02
0.171E+03 -.285E+02 -.179E+03 -.174E+03 0.278E+02 0.184E+03 0.312E+01 0.694E+00 -.556E+01 0.146E-02 0.460E-02 -.359E-02
-.869E+02 0.837E+02 0.139E+03 0.877E+02 -.857E+02 -.141E+03 -.803E+00 0.196E+01 0.202E+01 -.160E-02 -.274E-02 0.101E-02
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0.975E+02 0.173E+03 -.692E+02 -.980E+02 -.176E+03 0.710E+02 0.441E+00 0.343E+01 -.178E+01 0.109E-02 -.522E-02 0.836E-03
0.182E+03 0.100E+02 0.157E+03 -.184E+03 -.996E+01 -.160E+03 0.259E+01 -.840E-01 0.297E+01 0.148E-02 -.235E-02 0.198E-02
0.833E+02 0.471E+02 0.432E+02 -.751E+02 -.430E+02 -.432E+02 -.824E+01 -.412E+01 -.471E-01 0.212E-02 -.244E-02 0.147E-02
0.340E+01 -.861E+01 0.341E+01 -.275E+02 0.614E+01 0.287E+01 0.241E+02 0.247E+01 -.627E+01 -.269E-02 -.422E-02 0.112E-02
-.250E+03 -.778E+02 0.143E+01 0.282E+03 0.810E+02 -.118E+02 -.322E+02 -.324E+01 0.104E+02 0.156E-03 0.456E-02 -.196E-02
0.160E+03 -.195E+03 0.110E+02 -.156E+03 0.224E+03 -.296E+02 -.358E+01 -.288E+02 0.186E+02 0.155E-02 0.748E-02 -.343E-02
-.246E+03 0.574E+02 0.115E+03 0.253E+03 -.880E+02 -.979E+02 -.684E+01 0.306E+02 -.174E+02 -.479E-02 0.257E-02 0.339E-02
-.112E+02 0.383E+01 -.819E+02 0.115E+02 -.280E+01 0.871E+02 -.279E+00 -.103E+01 -.523E+01 -.324E-04 -.948E-04 -.206E-03
-.153E+02 0.604E+02 -.150E+02 0.167E+02 -.655E+02 0.143E+02 -.142E+01 0.513E+01 0.735E+00 -.809E-04 -.125E-02 -.900E-04
0.228E+02 -.667E+02 0.415E+02 -.241E+02 0.719E+02 -.424E+02 0.134E+01 -.512E+01 0.977E+00 -.317E-03 0.182E-02 0.446E-03
-.309E+00 0.155E+02 0.795E+02 0.600E+00 -.181E+02 -.841E+02 -.296E+00 0.257E+01 0.467E+01 -.888E-04 0.868E-04 0.170E-03
0.459E+02 -.492E+02 0.849E+01 -.501E+02 0.518E+02 -.110E+02 0.429E+01 -.259E+01 0.248E+01 -.769E-03 0.130E-02 -.345E-03
-.422E+02 -.455E+02 -.433E+02 0.458E+02 0.494E+02 0.452E+02 -.359E+01 -.393E+01 -.189E+01 0.206E-03 0.134E-02 0.235E-04
0.121E+02 0.667E+01 -.751E+02 -.140E+02 -.943E+01 0.795E+02 0.195E+01 0.278E+01 -.439E+01 -.411E-03 0.920E-03 0.116E-03
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0.494E+02 -.590E+02 -.406E+02 -.513E+02 0.640E+02 0.424E+02 0.194E+01 -.495E+01 -.184E+01 0.894E-04 0.203E-02 -.397E-03
0.798E+02 0.284E+02 -.203E+02 -.841E+02 -.318E+02 0.198E+02 0.431E+01 0.340E+01 0.595E+00 -.916E-04 0.136E-03 -.696E-03
-.774E+02 0.103E+02 0.366E+02 0.825E+02 -.103E+02 -.380E+02 -.504E+01 0.155E-01 0.144E+01 0.330E-04 -.788E-03 0.322E-03
0.165E+02 0.904E+00 0.698E+02 -.195E+02 0.110E+00 -.743E+02 0.302E+01 -.102E+01 0.452E+01 -.623E-03 -.771E-03 0.145E-03
-.788E+01 0.536E+02 0.614E+01 0.665E+01 -.587E+02 -.450E+01 0.123E+01 0.514E+01 -.164E+01 -.396E-03 -.322E-03 0.320E-03
-.167E+02 -.345E+02 -.620E+02 0.155E+02 0.385E+02 0.657E+02 0.116E+01 -.398E+01 -.369E+01 -.365E-03 -.100E-02 -.596E-04
-.862E+02 -.213E+00 -.768E+01 0.914E+02 0.365E+00 0.673E+01 -.515E+01 -.149E+00 0.946E+00 0.575E-04 -.112E-02 0.622E-04
-.170E+02 0.470E+02 -.491E+02 0.159E+02 -.518E+02 0.516E+02 0.104E+01 0.477E+01 -.245E+01 -.277E-03 -.819E-03 0.126E-03
-.158E+02 0.350E+02 -.565E+02 0.196E+02 -.355E+02 0.606E+02 -.381E+01 0.448E+00 -.410E+01 0.442E-03 -.141E-02 0.360E-03
0.119E+02 0.682E+02 0.314E+02 -.111E+02 -.725E+02 -.347E+02 -.739E+00 0.425E+01 0.328E+01 0.304E-03 -.172E-02 -.418E-04
0.761E+02 0.298E+02 -.359E+02 -.810E+02 -.303E+02 0.382E+02 0.485E+01 0.530E+00 -.225E+01 -.179E-03 -.141E-02 0.360E-03
0.226E+02 0.478E+02 0.630E+02 -.221E+02 -.518E+02 -.666E+02 -.556E+00 0.401E+01 0.360E+01 0.355E-03 -.152E-02 0.104E-03
0.267E+02 -.472E+02 0.567E+02 -.258E+02 0.519E+02 -.595E+02 -.895E+00 -.474E+01 0.279E+01 0.291E-03 0.378E-03 0.386E-03
0.893E+02 0.116E+01 0.336E+01 -.945E+02 -.111E+01 -.179E+01 0.514E+01 -.544E-01 -.157E+01 0.690E-04 -.605E-03 0.569E-03
-.721E+02 -.340E+02 0.912E+02 0.757E+02 0.373E+02 -.977E+02 -.364E+01 -.321E+01 0.644E+01 0.602E-04 0.119E-02 -.492E-03
-.252E+02 -.527E+02 0.303E+02 0.256E+02 0.595E+02 -.329E+02 -.424E+00 -.677E+01 0.254E+01 -.457E-03 -.130E-02 0.411E-03
-----------------------------------------------------------------------------------------------
0.173E+02 0.302E+01 0.206E+01 -.131E-12 0.000E+00 -.142E-13 -.173E+02 -.303E+01 -.206E+01 -.672E-02 0.446E-02 0.615E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71906 5.27082 5.33112 0.009651 -0.002355 -0.000193
7.22403 5.86727 5.10854 -0.015669 -0.002692 -0.007541
6.27092 4.72364 6.27194 0.001435 0.001882 0.001323
5.70978 6.18095 4.00563 0.017471 0.007962 0.001394
7.14310 8.08066 6.71233 0.003034 0.001126 -0.008186
3.23108 6.27139 7.38178 0.000461 0.010429 -0.004841
8.88712 1.01327 4.23095 0.003949 0.004666 -0.001847
9.39941 1.82120 6.46030 0.003280 0.000387 -0.004283
3.59031 2.70688 5.52129 0.003197 -0.004198 -0.011555
2.80985 4.11156 3.69100 0.005784 -0.005083 0.004417
3.73633 3.96016 4.80135 -0.004585 -0.001045 0.004504
8.56729 1.97456 5.27664 -0.003329 -0.002256 0.009484
7.85264 7.22912 5.81288 -0.001248 -0.006492 -0.004234
3.91624 6.48799 6.14981 -0.003679 -0.014102 0.012055
8.48673 5.05724 4.39681 -0.003523 -0.000820 -0.002007
6.32435 4.94470 7.34744 -0.004132 0.000954 0.000720
6.55584 3.67003 6.11507 -0.000662 0.003942 0.001762
5.43804 7.22677 3.80959 -0.002750 0.001098 0.003113
5.77239 5.64394 3.04737 -0.004675 0.002839 0.000236
6.29860 8.58615 6.21386 0.000804 -0.004645 0.003421
7.84455 8.84411 7.07839 -0.003096 0.002231 0.002453
6.75554 7.51781 7.57952 -0.000693 0.012123 -0.001247
3.90058 5.85479 8.15707 -0.002357 -0.004971 0.002365
2.85220 7.24139 7.73800 -0.007922 0.000580 0.009239
2.37352 5.58606 7.25603 0.002555 -0.004543 -0.001504
9.95965 1.01484 3.93169 0.008557 -0.005249 -0.004862
8.28559 1.22444 3.33347 0.001574 -0.005576 0.015014
8.64317 9.99279 4.56877 0.002667 -0.003958 -0.005385
9.16733 2.61514 7.18595 0.007590 0.003065 -0.002568
10.49327 1.85134 6.25286 -0.001343 0.002363 -0.000279
9.18770 0.85359 6.94615 0.004134 0.005779 -0.011599
4.33743 2.63412 6.32426 0.001847 0.004977 -0.000476
3.73543 1.84316 4.84425 -0.000191 0.002504 -0.002156
2.58626 2.60359 5.97929 -0.005074 0.001031 0.000133
2.92554 3.28458 2.96387 -0.004190 0.001897 -0.000034
2.99892 5.05484 3.15588 -0.003299 0.000845 -0.001316
1.75230 4.11781 4.02311 -0.001423 -0.003625 -0.002239
8.90955 5.46742 3.61799 -0.006787 0.002691 0.002563
8.66190 2.92764 4.91114 0.002636 -0.003763 0.004155
-----------------------------------------------------------------------------------
total drift: -0.012053 -0.004641 0.007494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -211.5353356332 eV
energy without entropy= -211.5386712519 energy(sigma->0) = -211.53644751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 1.0 %
volume of typ 3: 0.2 %
volume of typ 4: 0.3 %
volume of typ 5: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 0.971 0.308 1.953
2 0.670 0.955 0.332 1.956
3 0.672 1.485 0.013 2.169
4 0.673 1.482 0.013 2.169
5 0.668 1.449 0.040 2.157
6 0.669 1.448 0.040 2.157
7 0.671 1.479 0.034 2.185
8 0.671 1.479 0.035 2.184
9 0.669 1.478 0.035 2.183
10 0.670 1.477 0.035 2.182
11 0.949 2.218 0.021 3.189
12 0.964 2.195 0.027 3.186
13 1.241 2.929 0.012 4.183
14 1.244 2.922 0.012 4.178
15 1.247 2.943 0.010 4.200
16 0.160 0.002 0.000 0.162
17 0.157 0.002 0.000 0.160
18 0.160 0.002 0.000 0.162
19 0.159 0.002 0.000 0.161
20 0.166 0.002 0.000 0.168
21 0.167 0.002 0.000 0.169
22 0.166 0.002 0.000 0.168
23 0.166 0.002 0.000 0.168
24 0.167 0.002 0.000 0.169
25 0.166 0.002 0.000 0.168
26 0.165 0.002 0.000 0.167
27 0.166 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
30 0.165 0.002 0.000 0.167
31 0.166 0.002 0.000 0.168
32 0.165 0.002 0.000 0.168
33 0.165 0.002 0.000 0.167
34 0.165 0.002 0.000 0.168
35 0.165 0.002 0.000 0.167
36 0.165 0.002 0.000 0.167
37 0.165 0.002 0.000 0.167
38 0.151 0.006 0.000 0.157
39 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 16.28 26.96 0.97 44.22
total amount of memory used by VASP MPI-rank0 193751. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4268. kBytes
fftplans : 28192. kBytes
grid : 73088. kBytes
one-center: 119. kBytes
wavefun : 58084. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 33.693
User time (sec): 32.115
System time (sec): 1.579
Elapsed time (sec): 34.473
Maximum memory used (kb): 702468.
Average memory used (kb): N/A
Minor page faults: 136988
Major page faults: 0
Voluntary context switches: 4317