./iterations/neb1_max2_image01_iter47_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 22:53:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
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 0.310 0.445 0.518- 4 1.73 5 1.76 6 1.76
2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.75
3 0.575 0.464 0.420- 29 1.02 28 1.03 7 1.71
4 0.378 0.559 0.539- 11 1.49 12 1.49 10 1.66 1 1.73
5 0.195 0.455 0.494- 15 1.49 14 1.49 13 1.50 1 1.76
6 0.355 0.310 0.523- 17 1.49 16 1.49 18 1.50 1 1.76
7 0.687 0.490 0.416- 20 1.49 21 1.49 3 1.71 2 1.75
8 0.829 0.568 0.579- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.661 0.456 0.663- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.450 0.580 0.436- 19 0.97 4 1.66
11 0.320 0.659 0.552- 4 1.49
12 0.438 0.541 0.636- 4 1.49
13 0.170 0.576 0.491- 5 1.50
14 0.143 0.398 0.584- 5 1.49
15 0.170 0.402 0.385- 5 1.49
16 0.417 0.289 0.428- 6 1.49
17 0.279 0.229 0.515- 6 1.49
18 0.404 0.292 0.630- 6 1.50
19 0.428 0.601 0.363- 10 0.97
20 0.711 0.592 0.353- 7 1.49
21 0.728 0.390 0.362- 7 1.49
22 0.874 0.591 0.470- 8 1.50
23 0.888 0.493 0.646- 8 1.50
24 0.820 0.676 0.642- 8 1.50
25 0.578 0.522 0.681- 9 1.49
26 0.718 0.467 0.765- 9 1.50
27 0.637 0.337 0.648- 9 1.49
28 0.549 0.392 0.387- 3 1.03
29 0.526 0.523 0.429- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.309924070 0.444986950 0.517904750
0.726105630 0.506803130 0.552342010
0.574534210 0.464283550 0.419508010
0.377891740 0.559179900 0.538539370
0.194677800 0.454947460 0.494037690
0.354636080 0.309737470 0.523064910
0.686984830 0.489626750 0.415681620
0.829051660 0.568067380 0.579359850
0.661381820 0.456331100 0.662533510
0.450232390 0.580083820 0.435790800
0.319608770 0.658866530 0.552167650
0.437793580 0.540633630 0.636308000
0.170192430 0.575720890 0.491354160
0.143435420 0.397835530 0.584177070
0.170210700 0.402480700 0.385498180
0.416914800 0.288896380 0.428244290
0.278864590 0.229475080 0.515282960
0.404397260 0.291760700 0.629588710
0.427953310 0.600839690 0.363115450
0.711286000 0.591950780 0.352905940
0.727835190 0.390007220 0.361547330
0.873928040 0.590930670 0.470366150
0.887638540 0.492729350 0.646467860
0.820321180 0.675611290 0.641661160
0.578261080 0.521966690 0.681005370
0.718180390 0.467257370 0.765132740
0.637205290 0.336641930 0.647749320
0.548814040 0.392170200 0.386500320
0.526173110 0.523146190 0.428585370
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
----------------------------------------------------------------------------------------
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 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
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 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
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 = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
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 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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
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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 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)
0.30992407 0.44498695 0.51790475
0.72610563 0.50680313 0.55234201
0.57453421 0.46428355 0.41950801
0.37789174 0.55917990 0.53853937
0.19467780 0.45494746 0.49403769
0.35463608 0.30973747 0.52306491
0.68698483 0.48962675 0.41568162
0.82905166 0.56806738 0.57935985
0.66138182 0.45633110 0.66253351
0.45023239 0.58008382 0.43579080
0.31960877 0.65886653 0.55216765
0.43779358 0.54063363 0.63630800
0.17019243 0.57572089 0.49135416
0.14343542 0.39783553 0.58417707
0.17021070 0.40248070 0.38549818
0.41691480 0.28889638 0.42824429
0.27886459 0.22947508 0.51528296
0.40439726 0.29176070 0.62958871
0.42795331 0.60083969 0.36311545
0.71128600 0.59195078 0.35290594
0.72783519 0.39000722 0.36154733
0.87392804 0.59093067 0.47036615
0.88763854 0.49272935 0.64646786
0.82032118 0.67561129 0.64166116
0.57826108 0.52196669 0.68100537
0.71818039 0.46725737 0.76513274
0.63720529 0.33664193 0.64774932
0.54881404 0.39217020 0.38650032
0.52617311 0.52314619 0.42858537
position of ions in cartesian coordinates (Angst):
4.64886105 5.33984340 6.21485700
10.89158445 6.08163756 6.62810412
8.61801315 5.57140260 5.03409612
5.66837610 6.71015880 6.46247244
2.92016700 5.45936952 5.92845228
5.31954120 3.71684964 6.27677892
10.30477245 5.87552100 4.98817944
12.43577490 6.81680856 6.95231820
9.92072730 5.47597320 7.95040212
6.75348585 6.96100584 5.22948960
4.79413155 7.90639836 6.62601180
6.56690370 6.48760356 7.63569600
2.55288645 6.90865068 5.89624992
2.15153130 4.77402636 7.01012484
2.55316050 4.82976840 4.62597816
6.25372200 3.46675656 5.13893148
4.18296885 2.75370096 6.18339552
6.06595890 3.50112840 7.55506452
6.41929965 7.21007628 4.35738540
10.66929000 7.10340936 4.23487128
10.91752785 4.68008664 4.33856796
13.10892060 7.09116804 5.64439380
13.31457810 5.91275220 7.75761432
12.30481770 8.10733548 7.69993392
8.67391620 6.26360028 8.17206444
10.77270585 5.60708844 9.18159288
9.55807935 4.03970316 7.77299184
8.23221060 4.70604240 4.63800384
7.89259665 6.27775428 5.14302444
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 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= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2431
Maximum index for augmentation-charges 4336 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4117616E+03 (-0.1591705E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3595.36142535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41674496
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01942863
eigenvalues EBANDS = -342.13648843
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.76163647 eV
energy without entropy = 411.78106510 energy(sigma->0) = 411.76811268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4202102E+03 (-0.4021623E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3595.36142535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41674496
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00601152
eigenvalues EBANDS = -762.37214608
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.44858102 eV
energy without entropy = -8.45459255 energy(sigma->0) = -8.45058486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1316486E+03 (-0.1309945E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3595.36142535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41674496
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01338436
eigenvalues EBANDS = -894.02813634
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.09719845 eV
energy without entropy = -140.11058281 energy(sigma->0) = -140.10165991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8436994E+01 (-0.8418451E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3595.36142535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41674496
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01586389
eigenvalues EBANDS = -902.46761034
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.53419292 eV
energy without entropy = -148.55005681 energy(sigma->0) = -148.53948088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1801655E+00 (-0.1800603E+00)
number of electron 63.9999931 magnetization
augmentation part 1.0396562 magnetization
Broyden mixing:
rms(total) = 0.24898E+01 rms(broyden)= 0.24887E+01
rms(prec ) = 0.28069E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3595.36142535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41674496
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01595957
eigenvalues EBANDS = -902.64787148
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.71435838 eV
energy without entropy = -148.73031794 energy(sigma->0) = -148.71967823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1262945E+02 (-0.3633416E+01)
number of electron 63.9999941 magnetization
augmentation part 0.6070470 magnetization
Broyden mixing:
rms(total) = 0.13210E+01 rms(broyden)= 0.13208E+01
rms(prec ) = 0.14155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3708.97054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.14364989
PAW double counting = 3180.02034259 -3081.33217232
entropy T*S EENTRO = 0.01210315
eigenvalues EBANDS = -782.80112657
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.08490753 eV
energy without entropy = -136.09701068 energy(sigma->0) = -136.08894192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1504503E+01 (-0.5342734E+00)
number of electron 63.9999943 magnetization
augmentation part 0.4701853 magnetization
Broyden mixing:
rms(total) = 0.60026E+00 rms(broyden)= 0.60000E+00
rms(prec ) = 0.66374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
1.3179 1.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3755.77893282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.01579273
PAW double counting = 5405.17939244 -5307.01435179
entropy T*S EENTRO = 0.01163117
eigenvalues EBANDS = -737.83678003
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58040449 eV
energy without entropy = -134.59203566 energy(sigma->0) = -134.58428155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6290798E+00 (-0.9194722E-01)
number of electron 63.9999942 magnetization
augmentation part 0.5006320 magnetization
Broyden mixing:
rms(total) = 0.21765E+00 rms(broyden)= 0.21764E+00
rms(prec ) = 0.26145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.2144 1.1285 1.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3775.23668479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.71915842
PAW double counting = 6243.16917331 -6145.18764432
entropy T*S EENTRO = 0.01214553
eigenvalues EBANDS = -719.27031668
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.95132471 eV
energy without entropy = -133.96347024 energy(sigma->0) = -133.95537322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1834481E+00 (-0.2972365E-01)
number of electron 63.9999942 magnetization
augmentation part 0.5074214 magnetization
Broyden mixing:
rms(total) = 0.58108E-01 rms(broyden)= 0.58058E-01
rms(prec ) = 0.97477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
2.2173 1.0715 1.2168 1.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3798.00375578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.26695008
PAW double counting = 6713.86966530 -6616.02900208
entropy T*S EENTRO = 0.01315224
eigenvalues EBANDS = -697.72773015
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.76787658 eV
energy without entropy = -133.78102882 energy(sigma->0) = -133.77226066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2551301E-01 (-0.7268948E-02)
number of electron 63.9999942 magnetization
augmentation part 0.4999653 magnetization
Broyden mixing:
rms(total) = 0.41290E-01 rms(broyden)= 0.41269E-01
rms(prec ) = 0.69171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.1929 2.1929 0.9224 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3807.12444688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.61247792
PAW double counting = 6718.97310847 -6621.12294905
entropy T*S EENTRO = 0.01368976
eigenvalues EBANDS = -688.93708761
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.74236357 eV
energy without entropy = -133.75605333 energy(sigma->0) = -133.74692683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1052448E-01 (-0.1211694E-02)
number of electron 63.9999943 magnetization
augmentation part 0.5005597 magnetization
Broyden mixing:
rms(total) = 0.18988E-01 rms(broyden)= 0.18984E-01
rms(prec ) = 0.42347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
2.3787 2.3787 1.1732 1.1732 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3812.53536608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72649505
PAW double counting = 6670.92985182 -6573.04077672
entropy T*S EENTRO = 0.01354449
eigenvalues EBANDS = -683.66843147
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.73183910 eV
energy without entropy = -133.74538359 energy(sigma->0) = -133.73635393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3548428E-02 (-0.6770575E-03)
number of electron 63.9999943 magnetization
augmentation part 0.5017272 magnetization
Broyden mixing:
rms(total) = 0.14428E-01 rms(broyden)= 0.14426E-01
rms(prec ) = 0.30363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
3.0342 2.5268 0.9291 1.1721 1.1721 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3817.02555970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.86217581
PAW double counting = 6669.74126591 -6571.84085216
entropy T*S EENTRO = 0.01344196
eigenvalues EBANDS = -679.32160631
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.72829067 eV
energy without entropy = -133.74173263 energy(sigma->0) = -133.73277132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1692046E-02 (-0.4320199E-03)
number of electron 63.9999943 magnetization
augmentation part 0.5009645 magnetization
Broyden mixing:
rms(total) = 0.93745E-02 rms(broyden)= 0.93720E-02
rms(prec ) = 0.18393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
3.6231 2.3936 2.1497 1.1295 1.1295 0.9523 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3821.35257030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94154333
PAW double counting = 6650.50777221 -6552.59177949
entropy T*S EENTRO = 0.01378390
eigenvalues EBANDS = -675.09157618
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.72998271 eV
energy without entropy = -133.74376661 energy(sigma->0) = -133.73457734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7995599E-02 (-0.3780824E-03)
number of electron 63.9999943 magnetization
augmentation part 0.5006780 magnetization
Broyden mixing:
rms(total) = 0.74033E-02 rms(broyden)= 0.73991E-02
rms(prec ) = 0.11661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
4.5684 2.4542 2.4542 1.1994 1.1994 1.0619 1.0619 0.9717 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3824.11780713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.98663341
PAW double counting = 6655.01536949 -6557.09863857
entropy T*S EENTRO = 0.01439397
eigenvalues EBANDS = -672.38077330
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.73797831 eV
energy without entropy = -133.75237228 energy(sigma->0) = -133.74277630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5343600E-02 (-0.1181215E-03)
number of electron 63.9999943 magnetization
augmentation part 0.5014490 magnetization
Broyden mixing:
rms(total) = 0.41162E-02 rms(broyden)= 0.41130E-02
rms(prec ) = 0.68630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
5.0670 2.4779 2.4779 1.1275 1.1275 1.2293 1.2293 1.0213 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3824.99316540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.98116484
PAW double counting = 6650.41595538 -6552.50107043
entropy T*S EENTRO = 0.01432161
eigenvalues EBANDS = -671.50337173
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.74332191 eV
energy without entropy = -133.75764352 energy(sigma->0) = -133.74809578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3521657E-02 (-0.5171612E-04)
number of electron 63.9999943 magnetization
augmentation part 0.5015065 magnetization
Broyden mixing:
rms(total) = 0.36746E-02 rms(broyden)= 0.36730E-02
rms(prec ) = 0.55374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8059
5.7135 2.7748 2.3348 1.4882 1.1331 1.1331 1.1889 1.1889 1.0252 1.0252
0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.22137544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.97399788
PAW double counting = 6652.80127724 -6554.88786027
entropy T*S EENTRO = 0.01421766
eigenvalues EBANDS = -671.26994446
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.74684357 eV
energy without entropy = -133.76106123 energy(sigma->0) = -133.75158279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2693724E-02 (-0.1627585E-04)
number of electron 63.9999943 magnetization
augmentation part 0.5015449 magnetization
Broyden mixing:
rms(total) = 0.20080E-02 rms(broyden)= 0.20078E-02
rms(prec ) = 0.34685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9615
6.8487 3.2795 2.4896 2.1215 1.1530 1.1530 1.2100 1.2100 1.2497 0.9146
0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.28985450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.96351236
PAW double counting = 6654.67864600 -6556.76494812
entropy T*S EENTRO = 0.01434404
eigenvalues EBANDS = -671.19408089
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.74953729 eV
energy without entropy = -133.76388133 energy(sigma->0) = -133.75431864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2554448E-02 (-0.3255002E-04)
number of electron 63.9999943 magnetization
augmentation part 0.5013925 magnetization
Broyden mixing:
rms(total) = 0.13569E-02 rms(broyden)= 0.13562E-02
rms(prec ) = 0.20501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.2078 3.5857 2.3437 2.3437 1.1197 1.1197 1.4686 1.1434 1.1434 0.8937
0.9474 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.42683893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.96069830
PAW double counting = 6658.04271923 -6560.12914434
entropy T*S EENTRO = 0.01443183
eigenvalues EBANDS = -671.05680165
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75209174 eV
energy without entropy = -133.76652357 energy(sigma->0) = -133.75690235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8592649E-03 (-0.6434828E-05)
number of electron 63.9999943 magnetization
augmentation part 0.5013115 magnetization
Broyden mixing:
rms(total) = 0.94657E-03 rms(broyden)= 0.94631E-03
rms(prec ) = 0.13358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
7.8127 3.8773 2.4453 2.4453 1.1942 1.1942 1.1966 1.1966 1.4192 1.4192
0.9622 0.9622 0.9320 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.39484975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95754722
PAW double counting = 6656.84098562 -6558.92732711
entropy T*S EENTRO = 0.01431335
eigenvalues EBANDS = -671.08646414
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75295101 eV
energy without entropy = -133.76726436 energy(sigma->0) = -133.75772212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4128945E-03 (-0.6003281E-05)
number of electron 63.9999943 magnetization
augmentation part 0.5013050 magnetization
Broyden mixing:
rms(total) = 0.12232E-02 rms(broyden)= 0.12228E-02
rms(prec ) = 0.14912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
8.0768 4.3228 2.6264 2.6264 1.5973 1.5973 1.0995 1.0995 1.0894 1.0894
1.2165 1.2165 0.9143 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.41173844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95807834
PAW double counting = 6656.23040691 -6558.31693636
entropy T*S EENTRO = 0.01427758
eigenvalues EBANDS = -671.07029574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75336390 eV
energy without entropy = -133.76764148 energy(sigma->0) = -133.75812309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2113814E-03 (-0.2760426E-05)
number of electron 63.9999943 magnetization
augmentation part 0.5013025 magnetization
Broyden mixing:
rms(total) = 0.51714E-03 rms(broyden)= 0.51683E-03
rms(prec ) = 0.64413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
8.2478 5.0232 2.8572 2.4859 1.9834 1.1019 1.1019 1.4177 1.0956 1.0956
1.1816 1.1816 0.9645 0.9645 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.41515880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95808670
PAW double counting = 6655.46159808 -6557.54782648
entropy T*S EENTRO = 0.01437491
eigenvalues EBANDS = -671.06749352
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75357528 eV
energy without entropy = -133.76795019 energy(sigma->0) = -133.75836692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5987082E-04 (-0.1164067E-05)
number of electron 63.9999943 magnetization
augmentation part 0.5013423 magnetization
Broyden mixing:
rms(total) = 0.32656E-03 rms(broyden)= 0.32624E-03
rms(prec ) = 0.41193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
8.2473 5.1414 2.8366 2.4512 1.7785 1.7785 1.1534 1.1534 1.1624 1.1624
1.0523 1.0523 0.9588 0.8997 0.8997 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.42655596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95864337
PAW double counting = 6655.67038354 -6557.75649607
entropy T*S EENTRO = 0.01438287
eigenvalues EBANDS = -671.05683672
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75363515 eV
energy without entropy = -133.76801802 energy(sigma->0) = -133.75842944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.4271674E-04 (-0.4479385E-06)
number of electron 63.9999943 magnetization
augmentation part 0.5013535 magnetization
Broyden mixing:
rms(total) = 0.35324E-03 rms(broyden)= 0.35309E-03
rms(prec ) = 0.42580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0678
8.6593 5.6849 3.2658 2.4215 2.4215 2.0479 1.0624 1.0624 1.1571 1.1571
1.1967 1.1967 1.3015 0.9450 0.9450 0.9321 0.9321 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.43382414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95880185
PAW double counting = 6656.00183016 -6558.08793974
entropy T*S EENTRO = 0.01438949
eigenvalues EBANDS = -671.04977931
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75367787 eV
energy without entropy = -133.76806736 energy(sigma->0) = -133.75847437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.4138199E-04 (-0.2466636E-06)
number of electron 63.9999943 magnetization
augmentation part 0.5013476 magnetization
Broyden mixing:
rms(total) = 0.28935E-03 rms(broyden)= 0.28932E-03
rms(prec ) = 0.33819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
8.9449 6.1796 3.6043 2.5116 2.5116 1.6382 1.6382 1.0901 1.0901 1.1486
1.1486 1.1654 1.1654 1.0576 1.0576 1.0301 0.9133 0.9133 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.44348853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95908966
PAW double counting = 6656.11920048 -6558.20537948
entropy T*S EENTRO = 0.01437516
eigenvalues EBANDS = -671.04036037
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75371925 eV
energy without entropy = -133.76809441 energy(sigma->0) = -133.75851097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1023752E-04 (-0.2566571E-06)
number of electron 63.9999943 magnetization
augmentation part 0.5013539 magnetization
Broyden mixing:
rms(total) = 0.92555E-04 rms(broyden)= 0.92444E-04
rms(prec ) = 0.10930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
8.9214 6.2003 3.6036 2.5328 2.5328 1.8214 1.0907 1.0907 1.1623 1.1623
1.3700 1.1573 1.1573 1.1094 1.1094 1.0832 0.8960 0.9149 0.9149 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.44140567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95894354
PAW double counting = 6656.09973006 -6558.18598508
entropy T*S EENTRO = 0.01435063
eigenvalues EBANDS = -671.04220678
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75372949 eV
energy without entropy = -133.76808012 energy(sigma->0) = -133.75851303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4112858E-05 (-0.1276419E-06)
number of electron 63.9999943 magnetization
augmentation part 0.5013539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2088.19685238
-Hartree energ DENC = -3825.44037425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95886294
PAW double counting = 6656.14890577 -6558.23517163
entropy T*S EENTRO = 0.01435186
eigenvalues EBANDS = -671.04315209
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.75373360 eV
energy without entropy = -133.76808546 energy(sigma->0) = -133.75851755
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.6389 2 -71.6547 3 -71.2418 4 -93.6064 5 -93.1395
6 -93.2057 7 -92.3023 8 -92.4644 9 -92.4243 10 -81.0639
11 -40.4109 12 -40.2685 13 -40.3146 14 -40.2050 15 -40.2241
16 -40.3324 17 -40.4478 18 -40.2769 19 -45.3064 20 -39.4210
21 -39.2800 22 -39.7250 23 -39.6180 24 -39.5992 25 -39.6132
26 -39.5765 27 -39.6010 28 -42.2045 29 -42.1428
E-fermi : -4.6525 XC(G=0): -1.8431 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6875 2.00000
2 -20.4298 2.00000
3 -19.8039 2.00000
4 -19.1985 2.00000
5 -14.2006 2.00000
6 -13.2093 2.00000
7 -12.8889 2.00000
8 -12.4884 2.00000
9 -12.4443 2.00000
10 -11.9980 2.00000
11 -10.9397 2.00000
12 -10.7886 2.00000
13 -9.6392 2.00000
14 -9.3178 2.00000
15 -9.2376 2.00000
16 -8.7434 2.00000
17 -8.6316 2.00000
18 -8.4440 2.00000
19 -8.2651 2.00000
20 -8.0619 2.00000
21 -7.8364 2.00000
22 -7.7070 2.00000
23 -7.6492 2.00000
24 -7.4758 2.00000
25 -7.1579 2.00000
26 -7.0068 2.00000
27 -6.9503 2.00000
28 -6.7852 2.00000
29 -6.5691 2.00000
30 -6.0622 2.00000
31 -5.0879 2.00867
32 -4.8173 1.99191
33 -0.7309 -0.00000
34 -0.4500 -0.00000
35 -0.1287 -0.00000
36 0.1618 -0.00000
37 0.2728 -0.00000
38 0.4087 -0.00000
39 0.5220 -0.00000
40 0.5696 -0.00000
41 0.6926 0.00000
42 0.8088 0.00000
43 0.9173 0.00000
44 0.9740 0.00000
45 1.0500 0.00000
46 1.1426 0.00000
47 1.2264 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6873 2.00000
2 -20.4297 2.00000
3 -19.8039 2.00000
4 -19.1985 2.00000
5 -14.2006 2.00000
6 -13.2093 2.00000
7 -12.8888 2.00000
8 -12.4884 2.00000
9 -12.4443 2.00000
10 -11.9979 2.00000
11 -10.9397 2.00000
12 -10.7885 2.00000
13 -9.6390 2.00000
14 -9.3176 2.00000
15 -9.2375 2.00000
16 -8.7433 2.00000
17 -8.6316 2.00000
18 -8.4440 2.00000
19 -8.2649 2.00000
20 -8.0619 2.00000
21 -7.8365 2.00000
22 -7.7070 2.00000
23 -7.6491 2.00000
24 -7.4757 2.00000
25 -7.1578 2.00000
26 -7.0068 2.00000
27 -6.9502 2.00000
28 -6.7851 2.00000
29 -6.5689 2.00000
30 -6.0619 2.00000
31 -5.0875 2.00872
32 -4.8172 1.99165
33 -0.7402 -0.00000
34 -0.3864 -0.00000
35 -0.0787 -0.00000
36 0.1617 -0.00000
37 0.2307 -0.00000
38 0.4296 -0.00000
39 0.4881 -0.00000
40 0.6547 -0.00000
41 0.7718 0.00000
42 0.8143 0.00000
43 0.8295 0.00000
44 0.9443 0.00000
45 0.9604 0.00000
46 1.0501 0.00000
47 1.2130 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6874 2.00000
2 -20.4297 2.00000
3 -19.8038 2.00000
4 -19.1985 2.00000
5 -14.2005 2.00000
6 -13.2093 2.00000
7 -12.8887 2.00000
8 -12.4885 2.00000
9 -12.4442 2.00000
10 -11.9979 2.00000
11 -10.9397 2.00000
12 -10.7886 2.00000
13 -9.6391 2.00000
14 -9.3177 2.00000
15 -9.2374 2.00000
16 -8.7433 2.00000
17 -8.6315 2.00000
18 -8.4440 2.00000
19 -8.2650 2.00000
20 -8.0620 2.00000
21 -7.8364 2.00000
22 -7.7070 2.00000
23 -7.6491 2.00000
24 -7.4757 2.00000
25 -7.1578 2.00000
26 -7.0069 2.00000
27 -6.9504 2.00000
28 -6.7854 2.00000
29 -6.5690 2.00000
30 -6.0617 2.00000
31 -5.0875 2.00872
32 -4.8168 1.99079
33 -0.7396 -0.00000
34 -0.4543 -0.00000
35 -0.0228 -0.00000
36 0.1735 -0.00000
37 0.2726 -0.00000
38 0.4209 -0.00000
39 0.4881 -0.00000
40 0.5812 -0.00000
41 0.6695 -0.00000
42 0.7570 0.00000
43 0.8756 0.00000
44 1.0211 0.00000
45 1.0828 0.00000
46 1.0994 0.00000
47 1.2083 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.6872 2.00000
2 -20.4297 2.00000
3 -19.8039 2.00000
4 -19.1984 2.00000
5 -14.2004 2.00000
6 -13.2092 2.00000
7 -12.8887 2.00000
8 -12.4884 2.00000
9 -12.4442 2.00000
10 -11.9978 2.00000
11 -10.9395 2.00000
12 -10.7884 2.00000
13 -9.6389 2.00000
14 -9.3176 2.00000
15 -9.2374 2.00000
16 -8.7431 2.00000
17 -8.6314 2.00000
18 -8.4440 2.00000
19 -8.2648 2.00000
20 -8.0619 2.00000
21 -7.8365 2.00000
22 -7.7070 2.00000
23 -7.6491 2.00000
24 -7.4756 2.00000
25 -7.1577 2.00000
26 -7.0069 2.00000
27 -6.9503 2.00000
28 -6.7853 2.00000
29 -6.5688 2.00000
30 -6.0617 2.00000
31 -5.0873 2.00876
32 -4.8168 1.99078
33 -0.7475 -0.00000
34 -0.4008 -0.00000
35 0.0331 -0.00000
36 0.1730 -0.00000
37 0.2947 -0.00000
38 0.4466 -0.00000
39 0.4539 -0.00000
40 0.5915 -0.00000
41 0.7108 0.00000
42 0.8370 0.00000
43 0.8477 0.00000
44 0.9347 0.00000
45 0.9676 0.00000
46 1.0172 0.00000
47 1.1114 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
13.825 16.599 -0.000 -0.000 -0.000 0.000 -0.000 -0.001
16.599 19.931 -0.000 -0.000 -0.000 0.000 -0.000 -0.001
-0.000 -0.000 -7.174 -0.002 -0.002 -9.913 -0.004 -0.003
-0.000 -0.000 -0.002 -7.124 -0.008 -0.004 -9.836 -0.013
-0.000 -0.000 -0.002 -0.008 -7.173 -0.003 -0.013 -9.913
0.000 0.000 -9.913 -0.004 -0.003 -13.043 -0.006 -0.004
-0.000 -0.000 -0.004 -9.836 -0.013 -0.006 -12.923 -0.020
-0.001 -0.001 -0.003 -0.013 -9.913 -0.004 -0.020 -13.042
total augmentation occupancy for first ion, spin component: 1
7.559 -3.466 -0.002 0.005 0.029 -0.001 -0.003 -0.009
-3.466 1.665 0.014 0.001 -0.020 -0.001 0.002 0.006
-0.002 0.014 2.370 0.016 0.027 -0.435 -0.009 -0.008
0.005 0.001 0.016 2.064 0.055 -0.009 -0.245 -0.032
0.029 -0.020 0.027 0.055 2.356 -0.008 -0.033 -0.432
-0.001 -0.001 -0.435 -0.009 -0.008 0.087 0.003 0.003
-0.003 0.002 -0.009 -0.245 -0.033 0.003 0.034 0.009
-0.009 0.006 -0.008 -0.032 -0.432 0.003 0.009 0.087
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2213.98846 -53.41415 -72.37949 204.00578 -74.34513 39.50741
Hartree 2518.99315 664.88112 641.57064 132.98794 -56.77000 36.83620
E(xc) -230.59162 -231.52602 -231.55922 -0.04503 -0.00559 0.10259
Local -5371.18847 -1267.31064 -1222.21018 -334.68269 130.80138 -72.31038
n-local 108.73068 106.63873 104.53758 2.52528 0.43527 0.36337
augment -20.43498 -20.00381 -20.95228 0.02146 0.26373 -0.28153
Kinetic 777.97805 795.01766 792.97527 -8.77130 -0.23744 -5.38190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9445597 -0.2478248 -2.5483960 -3.9585604 0.1422240 -1.1642403
in kB 2.1841235 -0.1838237 -1.8902696 -2.9362573 0.1054945 -0.8635738
external PRESSURE = 0.0366767 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
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.856E+02 0.298E+02 -.204E+02 -.860E+02 -.289E+02 0.207E+02 0.235E+00 -.108E+01 -.345E+00 -.628E-04 0.914E-04 0.808E-04
-.796E+02 -.114E+02 -.316E+02 0.786E+02 0.117E+02 0.301E+02 0.105E+01 -.304E+00 0.152E+01 0.242E-03 -.167E-04 0.150E-03
-.362E+02 0.680E+02 0.808E+02 0.398E+02 -.654E+02 -.738E+02 -.148E+01 -.448E+01 -.741E+01 -.258E-04 -.448E-04 -.787E-04
0.572E+02 -.988E+02 -.108E+03 -.585E+02 0.997E+02 0.111E+03 0.945E+00 -.805E+00 -.267E+01 0.790E-04 0.949E-04 -.851E-04
0.139E+03 -.139E+01 0.181E+02 -.142E+03 0.189E+01 -.186E+02 0.257E+01 -.386E+00 0.499E+00 -.231E-03 0.159E-04 0.157E-04
0.350E+01 0.149E+03 -.158E+02 -.277E+01 -.151E+03 0.161E+02 -.598E+00 0.219E+01 -.154E+00 -.518E-04 -.154E-03 0.486E-04
-.970E+02 0.339E+00 0.123E+03 0.957E+02 -.143E+01 -.125E+03 0.966E+00 0.637E+00 0.239E+01 -.217E-03 -.114E-03 -.593E-03
-.125E+03 -.611E+02 -.331E+02 0.127E+03 0.617E+02 0.332E+02 -.162E+01 -.561E+00 -.242E-01 0.714E-03 0.304E-03 0.206E-03
0.118E+02 0.473E+02 -.135E+03 -.123E+02 -.479E+02 0.137E+03 0.607E+00 0.630E+00 -.225E+01 -.286E-03 -.151E-03 0.653E-03
0.123E+02 -.162E+03 0.835E+02 0.155E+02 0.160E+03 -.696E+02 -.302E+02 0.394E+01 -.138E+02 -.608E-04 -.105E-04 0.318E-03
0.271E+02 -.474E+02 -.147E+02 -.289E+02 0.499E+02 0.150E+02 0.183E+01 -.253E+01 -.383E+00 -.191E-04 -.397E-05 0.806E-05
-.789E+01 -.863E+01 -.502E+02 0.969E+01 0.819E+01 0.526E+02 -.191E+01 0.466E+00 -.251E+01 -.107E-04 0.319E-05 -.238E-05
0.270E+02 -.352E+02 0.342E+01 -.278E+02 0.381E+02 -.349E+01 0.797E+00 -.297E+01 0.606E-01 -.330E-04 -.175E-04 0.143E-04
0.310E+02 0.169E+02 -.261E+02 -.326E+02 -.183E+02 0.283E+02 0.162E+01 0.141E+01 -.223E+01 -.145E-04 0.205E-04 -.167E-04
0.248E+02 0.155E+02 0.362E+02 -.256E+02 -.168E+02 -.389E+02 0.789E+00 0.129E+01 0.269E+01 -.211E-04 0.659E-05 0.406E-04
-.111E+02 0.337E+02 0.290E+02 0.130E+02 -.343E+02 -.313E+02 -.191E+01 0.545E+00 0.232E+01 -.375E-04 -.211E-04 0.142E-05
0.263E+02 0.417E+02 0.435E+00 -.286E+02 -.437E+02 -.621E+00 0.232E+01 0.204E+01 0.185E+00 0.624E-05 0.366E-05 0.998E-05
-.996E+01 0.272E+02 -.375E+02 0.115E+02 -.276E+02 0.401E+02 -.155E+01 0.456E+00 -.263E+01 -.298E-04 -.247E-04 0.192E-04
0.353E+02 -.433E+02 0.102E+03 -.382E+02 0.457E+02 -.110E+03 0.272E+01 -.220E+01 0.771E+01 0.546E-04 -.448E-04 0.170E-03
-.193E+02 -.353E+02 0.369E+02 0.201E+02 0.380E+02 -.385E+02 -.743E+00 -.254E+01 0.159E+01 0.326E-04 -.701E-05 -.314E-04
-.276E+02 0.358E+02 0.319E+02 0.290E+02 -.382E+02 -.333E+02 -.122E+01 0.245E+01 0.133E+01 0.268E-04 0.185E-04 -.238E-04
-.308E+02 -.153E+02 0.273E+02 0.321E+02 0.159E+02 -.299E+02 -.138E+01 -.572E+00 0.264E+01 0.401E-04 -.450E-05 0.252E-04
-.323E+02 0.158E+02 -.236E+02 0.341E+02 -.176E+02 0.252E+02 -.178E+01 0.184E+01 -.163E+01 0.227E-04 0.377E-04 0.237E-05
-.115E+02 -.395E+02 -.220E+02 0.113E+02 0.421E+02 0.235E+02 0.264E+00 -.261E+01 -.151E+01 0.419E-04 -.283E-04 0.260E-04
0.185E+02 -.175E+02 -.333E+02 -.210E+02 0.191E+02 0.338E+02 0.255E+01 -.161E+01 -.442E+00 0.457E-04 -.116E-04 0.459E-04
-.178E+02 0.317E+01 -.456E+02 0.194E+02 -.294E+01 0.480E+02 -.167E+01 -.237E+00 -.246E+01 -.598E-05 0.177E-04 0.303E-04
0.132E+01 0.458E+02 -.164E+02 -.209E+01 -.488E+02 0.161E+02 0.744E+00 0.294E+01 0.378E+00 0.801E-05 0.359E-04 0.487E-04
0.192E+02 0.762E+02 0.452E+02 -.214E+02 -.818E+02 -.477E+02 0.261E+01 0.582E+01 0.262E+01 0.585E-04 0.130E-03 0.399E-04
0.538E+01 -.288E+02 0.105E+02 -.918E+01 0.331E+02 -.976E+01 0.439E+01 -.446E+01 -.740E+00 0.164E-04 -.602E-04 -.906E-06
-----------------------------------------------------------------------------------------------
0.191E+02 0.718E+00 0.153E+02 -.105E-12 0.213E-13 0.711E-13 -.191E+02 -.700E+00 -.153E+02 0.282E-03 0.660E-04 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64886 5.33984 6.21486 -0.084834 -0.126625 -0.089221
10.89158 6.08164 6.62810 0.042734 0.055480 0.047300
8.61801 5.57140 5.03410 2.100270 -1.922111 -0.372004
5.66838 6.71016 6.46247 -0.396828 0.123389 0.859454
2.92017 5.45937 5.92845 -0.128024 0.120610 0.014016
5.31954 3.71685 6.27678 0.129924 -0.132128 0.109324
10.30477 5.87552 4.98818 -0.355709 -0.450948 0.064098
12.43577 6.81681 6.95232 0.001828 0.001616 0.014019
9.92073 5.47597 7.95040 0.169408 0.027613 -0.053596
6.75349 6.96101 5.22949 -2.391395 1.902429 -0.003913
4.79413 7.90640 6.62601 0.016514 -0.003539 -0.043224
6.56690 6.48760 7.63570 -0.119427 0.030861 -0.194329
2.55289 6.90865 5.89625 0.030200 -0.061330 -0.006400
2.15153 4.77403 7.01012 0.032104 -0.000835 -0.006005
2.55316 4.82977 4.62598 0.014739 -0.023241 -0.024176
6.25372 3.46676 5.13893 -0.029553 -0.003300 -0.024822
4.18297 2.75370 6.18340 -0.027344 0.017497 -0.000997
6.06596 3.50113 7.55506 -0.042009 0.021372 -0.059614
6.41930 7.21008 4.35739 -0.137432 0.154737 -0.251081
10.66929 7.10341 4.23487 0.080814 0.165440 -0.075871
10.91753 4.68009 4.33857 0.177835 -0.010569 -0.061712
13.10892 7.09117 5.64439 -0.004811 0.002519 0.009714
13.31458 5.91275 7.75761 0.010303 0.009439 -0.004505
12.30482 8.10734 7.69993 0.009399 -0.006888 -0.000602
8.67392 6.26360 8.17206 0.021080 0.002266 0.031621
10.77271 5.60709 9.18159 -0.047508 -0.009878 -0.042300
9.55808 4.03970 7.77299 -0.025480 -0.030838 0.023139
8.23221 4.70604 4.63800 0.358461 0.283067 0.153733
7.89260 6.27775 5.14302 0.594742 -0.136105 -0.012045
-----------------------------------------------------------------------------------
total drift: -0.011394 0.018842 0.011713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.7537336009 eV
energy without entropy= -133.7680854562 energy(sigma->0) = -133.75851755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.200 0.006 3.174
2 0.969 2.199 0.006 3.174
3 0.969 2.256 0.012 3.238
4 0.683 0.979 0.264 1.926
5 0.693 0.987 0.166 1.846
6 0.693 0.992 0.164 1.849
7 0.679 0.987 0.242 1.908
8 0.690 0.992 0.171 1.853
9 0.690 0.985 0.170 1.846
10 1.250 2.985 0.011 4.246
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.149 0.001 0.000 0.150
19 0.154 0.006 0.000 0.161
20 0.153 0.001 0.000 0.154
21 0.152 0.001 0.000 0.153
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.152
26 0.150 0.001 0.000 0.150
27 0.150 0.001 0.000 0.151
28 0.159 0.004 0.000 0.163
29 0.155 0.007 0.000 0.162
--------------------------------------------------
tot 11.16 15.59 1.21 27.96
total amount of memory used by VASP MPI-rank0 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 24.287
User time (sec): 22.916
System time (sec): 1.371
Elapsed time (sec): 24.397
Maximum memory used (kb): 1197396.
Average memory used (kb): N/A
Minor page faults: 166860
Major page faults: 0
Voluntary context switches: 357