./iterations/neb1_max2_image01_iter38_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 22:49:14
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 1.72 5 1.76 6 1.76
2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.76
3 0.577 0.462 0.420- 28 1.02 29 1.04 7 1.68
4 0.377 0.560 0.540- 11 1.48 12 1.48 10 1.66 1 1.72
5 0.195 0.455 0.494- 15 1.49 13 1.50 14 1.50 1 1.76
6 0.355 0.310 0.523- 16 1.49 17 1.50 18 1.50 1 1.76
7 0.687 0.489 0.415- 20 1.49 21 1.49 3 1.68 2 1.76
8 0.829 0.568 0.579- 22 1.50 23 1.50 24 1.50 2 1.74
9 0.662 0.456 0.662- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.447 0.584 0.436- 19 0.95 4 1.66
11 0.319 0.658 0.553- 4 1.48
12 0.437 0.541 0.636- 4 1.48
13 0.170 0.576 0.491- 5 1.50
14 0.143 0.398 0.584- 5 1.50
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 1.50
18 0.405 0.292 0.630- 6 1.50
19 0.427 0.601 0.363- 10 0.95
20 0.711 0.592 0.353- 7 1.49
21 0.729 0.390 0.361- 7 1.49
22 0.874 0.591 0.470- 8 1.50
23 0.888 0.493 0.647- 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 0.386- 3 1.02
29 0.527 0.522 0.428- 3 1.04
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)
0.310280740 0.445483640 0.517748670
0.726143730 0.506729440 0.552213100
0.577087600 0.462156130 0.419508610
0.376866430 0.559698720 0.539701090
0.194798080 0.454846380 0.494030140
0.354731220 0.309868240 0.523161150
0.687116510 0.488872220 0.415430210
0.828880120 0.568091320 0.579312750
0.661543160 0.456404570 0.662309580
0.447185940 0.583968030 0.435649120
0.319128970 0.658368590 0.552989590
0.437433530 0.540895630 0.635502550
0.170260800 0.575604970 0.491264040
0.143366320 0.397677310 0.584215090
0.170224500 0.402286690 0.385338380
0.416926400 0.288764530 0.428181770
0.278948910 0.229302240 0.515327940
0.404547820 0.291650830 0.629582280
0.426966890 0.601301740 0.362971590
0.711245280 0.591561670 0.353069620
0.728649300 0.390177760 0.361461600
0.873903700 0.591099160 0.470374320
0.887730060 0.492818630 0.646582400
0.820278310 0.675823400 0.641775270
0.578328410 0.522038720 0.681033960
0.718112820 0.467307810 0.765199650
0.637110180 0.336680630 0.647823690
0.549420520 0.391556570 0.386244470
0.527217710 0.521932760 0.428417910
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)
0.31028074 0.44548364 0.51774867
0.72614373 0.50672944 0.55221310
0.57708760 0.46215613 0.41950861
0.37686643 0.55969872 0.53970109
0.19479808 0.45484638 0.49403014
0.35473122 0.30986824 0.52316115
0.68711651 0.48887222 0.41543021
0.82888012 0.56809132 0.57931275
0.66154316 0.45640457 0.66230958
0.44718594 0.58396803 0.43564912
0.31912897 0.65836859 0.55298959
0.43743353 0.54089563 0.63550255
0.17026080 0.57560497 0.49126404
0.14336632 0.39767731 0.58421509
0.17022450 0.40228669 0.38533838
0.41692640 0.28876453 0.42818177
0.27894891 0.22930224 0.51532794
0.40454782 0.29165083 0.62958228
0.42696689 0.60130174 0.36297159
0.71124528 0.59156167 0.35306962
0.72864930 0.39017776 0.36146160
0.87390370 0.59109916 0.47037432
0.88773006 0.49281863 0.64658240
0.82027831 0.67582340 0.64177527
0.57832841 0.52203872 0.68103396
0.71811282 0.46730781 0.76519965
0.63711018 0.33668063 0.64782369
0.54942052 0.39155657 0.38624447
0.52721771 0.52193276 0.42841791
position of ions in cartesian coordinates (Angst):
4.65421110 5.34580368 6.21298404
10.89215595 6.08075328 6.62655720
8.65631400 5.54587356 5.03410332
5.65299645 6.71638464 6.47641308
2.92197120 5.45815656 5.92836168
5.32096830 3.71841888 6.27793380
10.30674765 5.86646664 4.98516252
12.43320180 6.81709584 6.95175300
9.92314740 5.47685484 7.94771496
6.70778910 7.00761636 5.22778944
4.78693455 7.90042308 6.63587508
6.56150295 6.49074756 7.62603060
2.55391200 6.90725964 5.89516848
2.15049480 4.77212772 7.01058108
2.55336750 4.82744028 4.62406056
6.25389600 3.46517436 5.13818124
4.18423365 2.75162688 6.18393528
6.06821730 3.49980996 7.55498736
6.40450335 7.21562088 4.35565908
10.66867920 7.09874004 4.23683544
10.92973950 4.68213312 4.33753920
13.10855550 7.09318992 5.64449184
13.31595090 5.91382356 7.75898880
12.30417465 8.10988080 7.70130324
8.67492615 6.26446464 8.17240752
10.77169230 5.60769372 9.18239580
9.55665270 4.04016756 7.77388428
8.24130780 4.69867884 4.63493364
7.90826565 6.26319312 5.14101492
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2424
Maximum index for augmentation-charges 4328 (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) : 0.4120674E+03 (-0.1591964E+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 = 2075.91159696
-Hartree energ DENC = -3582.40372655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.39055187
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02328020
eigenvalues EBANDS = -342.47310226
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.06742136 eV
energy without entropy = 412.09070156 energy(sigma->0) = 412.07518143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4211872E+03 (-0.4026403E+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 = 2075.91159696
-Hartree energ DENC = -3582.40372655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.39055187
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00677069
eigenvalues EBANDS = -763.69034389
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.11976936 eV
energy without entropy = -9.12654006 energy(sigma->0) = -9.12202626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1314756E+03 (-0.1308508E+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 = 2075.91159696
-Hartree energ DENC = -3582.40372655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.39055187
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01340297
eigenvalues EBANDS = -895.17256047
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.59535367 eV
energy without entropy = -140.60875664 energy(sigma->0) = -140.59982133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8120086E+01 (-0.8102152E+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 = 2075.91159696
-Hartree energ DENC = -3582.40372655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.39055187
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01541965
eigenvalues EBANDS = -903.29466354
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.71544006 eV
energy without entropy = -148.73085971 energy(sigma->0) = -148.72057994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2002765E+00 (-0.2001672E+00)
number of electron 64.0000036 magnetization
augmentation part 1.0405032 magnetization
Broyden mixing:
rms(total) = 0.24974E+01 rms(broyden)= 0.24963E+01
rms(prec ) = 0.28119E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3582.40372655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.39055187
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01552088
eigenvalues EBANDS = -903.49504122
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.91571652 eV
energy without entropy = -148.93123740 energy(sigma->0) = -148.92089014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1256458E+02 (-0.3621290E+01)
number of electron 64.0000031 magnetization
augmentation part 0.6110158 magnetization
Broyden mixing:
rms(total) = 0.13252E+01 rms(broyden)= 0.13250E+01
rms(prec ) = 0.14193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3695.86376463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.13631775
PAW double counting = 3198.36443647 -3099.68909789
entropy T*S EENTRO = 0.01583448
eigenvalues EBANDS = -783.87245272
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.35113815 eV
energy without entropy = -136.36697262 energy(sigma->0) = -136.35641631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1525977E+01 (-0.5150807E+00)
number of electron 64.0000031 magnetization
augmentation part 0.4761200 magnetization
Broyden mixing:
rms(total) = 0.59716E+00 rms(broyden)= 0.59692E+00
rms(prec ) = 0.66018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
1.3222 1.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3743.05495732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.04201657
PAW double counting = 5455.76627487 -5357.62708191
entropy T*S EENTRO = 0.01288418
eigenvalues EBANDS = -738.52188625
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.82516146 eV
energy without entropy = -134.83804564 energy(sigma->0) = -134.82945619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6258190E+00 (-0.8879143E-01)
number of electron 64.0000031 magnetization
augmentation part 0.5046074 magnetization
Broyden mixing:
rms(total) = 0.21588E+00 rms(broyden)= 0.21586E+00
rms(prec ) = 0.25905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.2211 1.1308 1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3762.83453365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.77245070
PAW double counting = 6314.57939817 -6216.63174722
entropy T*S EENTRO = 0.01476633
eigenvalues EBANDS = -719.65726519
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.19934246 eV
energy without entropy = -134.21410879 energy(sigma->0) = -134.20426457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1783532E+00 (-0.2960418E-01)
number of electron 64.0000031 magnetization
augmentation part 0.5126443 magnetization
Broyden mixing:
rms(total) = 0.59285E-01 rms(broyden)= 0.59236E-01
rms(prec ) = 0.97831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
2.2170 1.0310 1.2114 1.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3785.29321867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30107649
PAW double counting = 6786.95077946 -6689.14309108
entropy T*S EENTRO = 0.01646595
eigenvalues EBANDS = -698.41058980
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.02098925 eV
energy without entropy = -134.03745520 energy(sigma->0) = -134.02647790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2410347E-01 (-0.6804568E-02)
number of electron 64.0000031 magnetization
augmentation part 0.5057580 magnetization
Broyden mixing:
rms(total) = 0.41587E-01 rms(broyden)= 0.41566E-01
rms(prec ) = 0.69804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.1236 2.1236 0.9386 1.1710 1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3793.92058511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.62630193
PAW double counting = 6789.71468486 -6691.89946800
entropy T*S EENTRO = 0.01722218
eigenvalues EBANDS = -690.09263005
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.99688578 eV
energy without entropy = -134.01410796 energy(sigma->0) = -134.00262651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1044564E-01 (-0.1167601E-02)
number of electron 64.0000031 magnetization
augmentation part 0.5059568 magnetization
Broyden mixing:
rms(total) = 0.18243E-01 rms(broyden)= 0.18239E-01
rms(prec ) = 0.42936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.3946 2.3946 0.9721 0.9721 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3799.26954564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.74435746
PAW double counting = 6747.16626609 -6649.31550046
entropy T*S EENTRO = 0.01678633
eigenvalues EBANDS = -684.88639232
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.98644014 eV
energy without entropy = -134.00322647 energy(sigma->0) = -133.99203558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4634032E-02 (-0.7160864E-03)
number of electron 64.0000031 magnetization
augmentation part 0.5063899 magnetization
Broyden mixing:
rms(total) = 0.14365E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.30344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.9759 2.5708 0.9408 1.1688 1.1688 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3804.41650321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.90265573
PAW double counting = 6745.48340386 -6647.62017914
entropy T*S EENTRO = 0.01684238
eigenvalues EBANDS = -679.90561412
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.98180610 eV
energy without entropy = -133.99864848 energy(sigma->0) = -133.98742023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2106005E-02 (-0.5676866E-03)
number of electron 64.0000031 magnetization
augmentation part 0.5059927 magnetization
Broyden mixing:
rms(total) = 0.10397E-01 rms(broyden)= 0.10394E-01
rms(prec ) = 0.18810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
3.6971 2.3932 2.1529 1.1449 1.1449 0.9569 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3808.65108522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.97202665
PAW double counting = 6720.41863728 -6622.53815603
entropy T*S EENTRO = 0.01733868
eigenvalues EBANDS = -675.76026186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.98391211 eV
energy without entropy = -134.00125079 energy(sigma->0) = -133.98969167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7735444E-02 (-0.4035154E-03)
number of electron 64.0000031 magnetization
augmentation part 0.5060254 magnetization
Broyden mixing:
rms(total) = 0.95454E-02 rms(broyden)= 0.95394E-02
rms(prec ) = 0.13487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.2604 2.3799 2.3799 1.2107 1.2107 1.0044 1.0044 0.9599 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3811.45074903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02212865
PAW double counting = 6724.99875533 -6627.11731189
entropy T*S EENTRO = 0.01745542
eigenvalues EBANDS = -673.01951444
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.99164755 eV
energy without entropy = -134.00910297 energy(sigma->0) = -133.99746603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4664991E-02 (-0.1667923E-03)
number of electron 64.0000031 magnetization
augmentation part 0.5067260 magnetization
Broyden mixing:
rms(total) = 0.46877E-02 rms(broyden)= 0.46837E-02
rms(prec ) = 0.75427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.7621 2.3628 2.3628 1.0993 1.0993 1.2515 1.2515 1.0614 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.15270373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.01606665
PAW double counting = 6721.79166367 -6623.91298199
entropy T*S EENTRO = 0.01722585
eigenvalues EBANDS = -672.31317139
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.99631254 eV
energy without entropy = -134.01353840 energy(sigma->0) = -134.00205450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3854582E-02 (-0.8574795E-04)
number of electron 64.0000031 magnetization
augmentation part 0.5064118 magnetization
Broyden mixing:
rms(total) = 0.52998E-02 rms(broyden)= 0.52971E-02
rms(prec ) = 0.70886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
5.5165 2.6716 2.3765 1.0899 1.0899 1.1948 1.1948 1.3422 1.0296 1.0296
0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.43966315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00814798
PAW double counting = 6725.38783783 -6627.51096897
entropy T*S EENTRO = 0.01724896
eigenvalues EBANDS = -672.02035818
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00016713 eV
energy without entropy = -134.01741608 energy(sigma->0) = -134.00591678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2128836E-02 (-0.1522888E-04)
number of electron 64.0000031 magnetization
augmentation part 0.5066456 magnetization
Broyden mixing:
rms(total) = 0.34589E-02 rms(broyden)= 0.34586E-02
rms(prec ) = 0.48743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
6.3439 3.1477 2.3777 1.9196 1.5017 1.1116 1.1116 1.1896 1.1896 0.9113
0.9113 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.54242043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99970505
PAW double counting = 6726.10246776 -6628.22473721
entropy T*S EENTRO = 0.01731394
eigenvalues EBANDS = -671.91221346
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00229596 eV
energy without entropy = -134.01960990 energy(sigma->0) = -134.00806727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3215305E-02 (-0.6479887E-04)
number of electron 64.0000031 magnetization
augmentation part 0.5064022 magnetization
Broyden mixing:
rms(total) = 0.23997E-02 rms(broyden)= 0.23977E-02
rms(prec ) = 0.31035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
6.9402 3.4281 2.2627 2.2627 1.0912 1.0912 1.1945 1.1945 1.1995 0.9016
0.9016 0.9375 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.69397781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99440189
PAW double counting = 6729.14746382 -6631.26957165
entropy T*S EENTRO = 0.01736295
eigenvalues EBANDS = -671.75877886
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00551127 eV
energy without entropy = -134.02287422 energy(sigma->0) = -134.01129892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4576080E-03 (-0.5467874E-05)
number of electron 64.0000031 magnetization
augmentation part 0.5064163 magnetization
Broyden mixing:
rms(total) = 0.17189E-02 rms(broyden)= 0.17184E-02
rms(prec ) = 0.22369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
7.3416 3.3957 2.3261 2.3261 1.1321 1.1321 1.1595 1.1595 0.9795 0.9795
1.1207 1.1207 1.0206 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.68640972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99151603
PAW double counting = 6728.25858695 -6630.38103907
entropy T*S EENTRO = 0.01734363
eigenvalues EBANDS = -671.76355510
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00596888 eV
energy without entropy = -134.02331251 energy(sigma->0) = -134.01175009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5699745E-03 (-0.8176949E-05)
number of electron 64.0000031 magnetization
augmentation part 0.5063934 magnetization
Broyden mixing:
rms(total) = 0.92368E-03 rms(broyden)= 0.92271E-03
rms(prec ) = 0.13631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9825
7.9208 4.2844 2.6145 2.6145 1.9283 1.1105 1.1105 1.2079 1.2079 0.9640
0.9640 1.1238 0.9275 0.9275 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.70271813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99161642
PAW double counting = 6727.74364398 -6629.86634836
entropy T*S EENTRO = 0.01733519
eigenvalues EBANDS = -671.74765636
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00653885 eV
energy without entropy = -134.02387404 energy(sigma->0) = -134.01231725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.6358794E-03 (-0.5139362E-05)
number of electron 64.0000031 magnetization
augmentation part 0.5063523 magnetization
Broyden mixing:
rms(total) = 0.41841E-03 rms(broyden)= 0.41807E-03
rms(prec ) = 0.58609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
8.3785 4.8375 2.8333 2.4411 2.1050 1.0926 1.0926 1.2630 1.1629 1.1629
0.9860 0.9860 0.9628 0.9628 0.9350 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.71745225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99173787
PAW double counting = 6727.30358820 -6629.42590121
entropy T*S EENTRO = 0.01733467
eigenvalues EBANDS = -671.73407041
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00717473 eV
energy without entropy = -134.02450940 energy(sigma->0) = -134.01295295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9269370E-04 (-0.6845269E-06)
number of electron 64.0000031 magnetization
augmentation part 0.5064100 magnetization
Broyden mixing:
rms(total) = 0.27441E-03 rms(broyden)= 0.27426E-03
rms(prec ) = 0.38727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
8.3960 5.3693 2.8065 2.5395 2.0403 2.0403 1.1013 1.1013 1.1687 1.1687
0.9831 0.9831 1.1702 0.9732 0.9732 0.9357 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.72288346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99183079
PAW double counting = 6727.08548225 -6629.20766678
entropy T*S EENTRO = 0.01733462
eigenvalues EBANDS = -671.72895324
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00726742 eV
energy without entropy = -134.02460204 energy(sigma->0) = -134.01304563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.8778778E-04 (-0.5102070E-06)
number of electron 64.0000031 magnetization
augmentation part 0.5064304 magnetization
Broyden mixing:
rms(total) = 0.15172E-03 rms(broyden)= 0.15162E-03
rms(prec ) = 0.20825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
8.7432 5.9209 3.2749 2.4760 2.2599 2.2599 1.0979 1.0979 0.9858 0.9858
1.1490 1.1490 1.2622 0.9968 0.9968 0.9396 0.9396 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.72345948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99176737
PAW double counting = 6727.12850462 -6629.25067163
entropy T*S EENTRO = 0.01733809
eigenvalues EBANDS = -671.72842258
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00735521 eV
energy without entropy = -134.02469330 energy(sigma->0) = -134.01313457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2533215E-04 (-0.2194570E-06)
number of electron 64.0000031 magnetization
augmentation part 0.5064240 magnetization
Broyden mixing:
rms(total) = 0.96430E-04 rms(broyden)= 0.96404E-04
rms(prec ) = 0.12679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0758
8.7851 6.1745 3.3865 2.5390 2.1596 1.9464 1.9464 1.0971 1.0971 1.3332
1.1710 1.1710 0.9893 0.9893 0.9717 0.9717 0.9424 0.9424 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.73218417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99208870
PAW double counting = 6727.22085211 -6629.34302172
entropy T*S EENTRO = 0.01734013
eigenvalues EBANDS = -671.72004399
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00738054 eV
energy without entropy = -134.02472068 energy(sigma->0) = -134.01316059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9134232E-05 (-0.7830304E-07)
number of electron 64.0000031 magnetization
augmentation part 0.5064240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2075.91159696
-Hartree energ DENC = -3812.73586687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.99209857
PAW double counting = 6727.22118183 -6629.34341771
entropy T*S EENTRO = 0.01733617
eigenvalues EBANDS = -671.71631007
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.00738968 eV
energy without entropy = -134.02472585 energy(sigma->0) = -134.01316840
--------------------------------------------------------------------------------------------------------
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 -72.6446 2 -71.6573 3 -71.4037 4 -93.5426 5 -93.1554
6 -93.2327 7 -92.2880 8 -92.4635 9 -92.4273 10 -80.9391
11 -40.4176 12 -40.3325 13 -40.3159 14 -40.2084 15 -40.2243
16 -40.3463 17 -40.4568 18 -40.3008 19 -45.4879 20 -39.4184
21 -39.2964 22 -39.7154 23 -39.6011 24 -39.5787 25 -39.6018
26 -39.5733 27 -39.6025 28 -42.3518 29 -41.8853
E-fermi : -4.7515 XC(G=0): -1.8419 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5839 2.00000
2 -20.4473 2.00000
3 -19.8933 2.00000
4 -19.2352 2.00000
5 -14.2764 2.00000
6 -13.2075 2.00000
7 -12.7507 2.00000
8 -12.4901 2.00000
9 -12.4660 2.00000
10 -11.8175 2.00000
11 -10.9888 2.00000
12 -10.7896 2.00000
13 -9.6318 2.00000
14 -9.3849 2.00000
15 -9.2748 2.00000
16 -8.7752 2.00000
17 -8.6508 2.00000
18 -8.4300 2.00000
19 -8.2493 2.00000
20 -8.0892 2.00000
21 -7.8543 2.00000
22 -7.7204 2.00000
23 -7.6697 2.00000
24 -7.4926 2.00000
25 -7.1734 2.00000
26 -7.0090 2.00000
27 -6.9553 2.00000
28 -6.7962 2.00000
29 -6.6293 2.00000
30 -6.0806 2.00000
31 -5.1345 2.02084
32 -4.9113 1.97962
33 -0.6944 -0.00000
34 -0.4242 -0.00000
35 -0.1306 -0.00000
36 0.1652 -0.00000
37 0.2815 -0.00000
38 0.4026 -0.00000
39 0.5352 -0.00000
40 0.5752 0.00000
41 0.6923 0.00000
42 0.8139 0.00000
43 0.9124 0.00000
44 0.9706 0.00000
45 1.0544 0.00000
46 1.1475 0.00000
47 1.2277 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.5837 2.00000
2 -20.4473 2.00000
3 -19.8933 2.00000
4 -19.2352 2.00000
5 -14.2763 2.00000
6 -13.2074 2.00000
7 -12.7506 2.00000
8 -12.4901 2.00000
9 -12.4659 2.00000
10 -11.8173 2.00000
11 -10.9887 2.00000
12 -10.7894 2.00000
13 -9.6316 2.00000
14 -9.3848 2.00000
15 -9.2748 2.00000
16 -8.7751 2.00000
17 -8.6508 2.00000
18 -8.4300 2.00000
19 -8.2491 2.00000
20 -8.0891 2.00000
21 -7.8543 2.00000
22 -7.7204 2.00000
23 -7.6696 2.00000
24 -7.4925 2.00000
25 -7.1733 2.00000
26 -7.0090 2.00000
27 -6.9551 2.00000
28 -6.7961 2.00000
29 -6.6292 2.00000
30 -6.0804 2.00000
31 -5.1341 2.02095
32 -4.9112 1.97936
33 -0.7027 -0.00000
34 -0.3587 -0.00000
35 -0.0838 -0.00000
36 0.1668 -0.00000
37 0.2230 -0.00000
38 0.4444 -0.00000
39 0.4926 -0.00000
40 0.6644 0.00000
41 0.7735 0.00000
42 0.8093 0.00000
43 0.8318 0.00000
44 0.9478 0.00000
45 0.9594 0.00000
46 1.0493 0.00000
47 1.2253 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.5838 2.00000
2 -20.4473 2.00000
3 -19.8933 2.00000
4 -19.2352 2.00000
5 -14.2762 2.00000
6 -13.2074 2.00000
7 -12.7506 2.00000
8 -12.4901 2.00000
9 -12.4658 2.00000
10 -11.8174 2.00000
11 -10.9887 2.00000
12 -10.7895 2.00000
13 -9.6316 2.00000
14 -9.3848 2.00000
15 -9.2748 2.00000
16 -8.7751 2.00000
17 -8.6507 2.00000
18 -8.4300 2.00000
19 -8.2492 2.00000
20 -8.0892 2.00000
21 -7.8543 2.00000
22 -7.7204 2.00000
23 -7.6696 2.00000
24 -7.4925 2.00000
25 -7.1733 2.00000
26 -7.0091 2.00000
27 -6.9553 2.00000
28 -6.7964 2.00000
29 -6.6292 2.00000
30 -6.0801 2.00000
31 -5.1341 2.02097
32 -4.9110 1.97867
33 -0.7012 -0.00000
34 -0.4314 -0.00000
35 -0.0241 -0.00000
36 0.1772 -0.00000
37 0.2753 -0.00000
38 0.4223 -0.00000
39 0.4865 -0.00000
40 0.5919 0.00000
41 0.6757 0.00000
42 0.7575 0.00000
43 0.8788 0.00000
44 1.0271 0.00000
45 1.0813 0.00000
46 1.1012 0.00000
47 1.1358 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.5836 2.00000
2 -20.4473 2.00000
3 -19.8933 2.00000
4 -19.2351 2.00000
5 -14.2762 2.00000
6 -13.2074 2.00000
7 -12.7505 2.00000
8 -12.4900 2.00000
9 -12.4658 2.00000
10 -11.8172 2.00000
11 -10.9886 2.00000
12 -10.7893 2.00000
13 -9.6315 2.00000
14 -9.3848 2.00000
15 -9.2747 2.00000
16 -8.7750 2.00000
17 -8.6506 2.00000
18 -8.4299 2.00000
19 -8.2490 2.00000
20 -8.0892 2.00000
21 -7.8543 2.00000
22 -7.7203 2.00000
23 -7.6696 2.00000
24 -7.4924 2.00000
25 -7.1732 2.00000
26 -7.0091 2.00000
27 -6.9552 2.00000
28 -6.7963 2.00000
29 -6.6290 2.00000
30 -6.0801 2.00000
31 -5.1339 2.02104
32 -4.9109 1.97855
33 -0.7083 -0.00000
34 -0.3779 -0.00000
35 0.0306 -0.00000
36 0.1781 -0.00000
37 0.2836 -0.00000
38 0.4466 -0.00000
39 0.4737 -0.00000
40 0.5948 0.00000
41 0.7132 0.00000
42 0.8307 0.00000
43 0.8499 0.00000
44 0.9391 0.00000
45 0.9710 0.00000
46 1.0345 0.00000
47 1.1072 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
13.826 16.600 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001
16.600 19.932 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001
-0.000 -0.000 -7.175 -0.003 -0.002 -9.915 -0.004 -0.003
-0.000 -0.000 -0.003 -7.125 -0.008 -0.004 -9.837 -0.013
-0.000 -0.000 -0.002 -0.008 -7.173 -0.003 -0.013 -9.913
-0.000 -0.000 -9.915 -0.004 -0.003 -13.046 -0.007 -0.005
-0.000 -0.000 -0.004 -9.837 -0.013 -0.007 -12.924 -0.021
-0.001 -0.001 -0.003 -0.013 -9.913 -0.005 -0.021 -13.042
total augmentation occupancy for first ion, spin component: 1
7.579 -3.479 0.011 0.020 0.031 -0.004 -0.007 -0.010
-3.479 1.673 0.008 -0.012 -0.018 0.001 0.005 0.006
0.011 0.008 2.376 0.018 0.032 -0.437 -0.010 -0.009
0.020 -0.012 0.018 2.066 0.056 -0.010 -0.246 -0.033
0.031 -0.018 0.032 0.056 2.355 -0.009 -0.033 -0.431
-0.004 0.001 -0.437 -0.010 -0.009 0.088 0.003 0.003
-0.007 0.005 -0.010 -0.246 -0.033 0.003 0.034 0.010
-0.010 0.006 -0.009 -0.033 -0.431 0.003 0.010 0.086
------------------------ 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 2190.01184 -49.12977 -64.97246 220.59800 -73.68254 43.95030
Hartree 2502.27871 670.10279 640.35685 137.51976 -56.55500 38.41686
E(xc) -230.73650 -231.61305 -231.58923 -0.00259 -0.00119 0.10385
Local -5331.44430 -1278.09160 -1226.62841 -353.64792 130.28021 -77.84394
n-local 109.27010 106.83437 104.12906 2.53668 0.51249 0.42547
augment -20.35292 -19.94537 -20.98582 -0.03648 0.22859 -0.28576
Kinetic 778.40077 795.52120 792.44024 -9.29024 -0.82418 -5.37784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8969917 -0.8521525 -1.7804767 -2.3227856 -0.0416197 -0.6110611
in kB 2.1488400 -0.6320831 -1.3206664 -1.7229234 -0.0308714 -0.4532539
external PRESSURE = 0.0653635 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
-----------------------------------------------------------------------------------------------
0.848E+02 0.319E+02 -.194E+02 -.851E+02 -.311E+02 0.192E+02 -.165E-01 -.121E+01 0.662E-01 -.295E-03 -.920E-04 -.243E-05
-.793E+02 -.122E+02 -.318E+02 0.783E+02 0.125E+02 0.301E+02 0.108E+01 -.286E+00 0.167E+01 0.128E-03 0.686E-04 -.376E-04
-.257E+02 0.654E+02 0.793E+02 0.286E+02 -.630E+02 -.720E+02 -.309E+01 -.327E+01 -.756E+01 0.161E-03 0.987E-04 -.544E-04
0.541E+02 -.966E+02 -.110E+03 -.556E+02 0.976E+02 0.114E+03 0.130E+01 -.806E+00 -.276E+01 -.329E-03 -.151E-03 0.873E-04
0.139E+03 -.350E+00 0.181E+02 -.142E+03 0.950E+00 -.186E+02 0.263E+01 -.495E+00 0.506E+00 0.531E-04 0.154E-04 0.905E-04
0.328E+01 0.148E+03 -.157E+02 -.248E+01 -.151E+03 0.159E+02 -.694E+00 0.227E+01 -.195E+00 -.207E-03 0.130E-03 0.217E-04
-.100E+03 -.134E+01 0.123E+03 0.984E+02 0.264E-01 -.125E+03 0.218E+01 0.108E+01 0.252E+01 0.212E-04 0.226E-04 -.888E-04
-.125E+03 -.615E+02 -.334E+02 0.127E+03 0.621E+02 0.334E+02 -.153E+01 -.522E+00 0.508E-01 0.204E-03 0.246E-04 0.653E-04
0.124E+02 0.471E+02 -.135E+03 -.128E+02 -.477E+02 0.137E+03 0.546E+00 0.596E+00 -.217E+01 0.839E-04 0.648E-04 0.134E-03
0.348E+01 -.161E+03 0.831E+02 0.249E+02 0.160E+03 -.671E+02 -.293E+02 0.167E+01 -.151E+02 -.678E-04 0.776E-05 -.537E-04
0.275E+02 -.476E+02 -.151E+02 -.295E+02 0.504E+02 0.155E+02 0.188E+01 -.260E+01 -.362E+00 -.494E-04 0.154E-04 0.188E-04
-.865E+01 -.837E+01 -.500E+02 0.107E+02 0.789E+01 0.525E+02 -.199E+01 0.487E+00 -.253E+01 -.133E-04 0.499E-05 0.316E-04
0.272E+02 -.351E+02 0.347E+01 -.280E+02 0.381E+02 -.354E+01 0.798E+00 -.298E+01 0.632E-01 -.348E-04 0.490E-05 0.193E-04
0.309E+02 0.170E+02 -.260E+02 -.325E+02 -.184E+02 0.282E+02 0.162E+01 0.140E+01 -.222E+01 -.183E-04 0.187E-04 0.833E-05
0.247E+02 0.156E+02 0.361E+02 -.255E+02 -.169E+02 -.388E+02 0.791E+00 0.129E+01 0.268E+01 -.170E-04 -.178E-05 0.256E-04
-.111E+02 0.334E+02 0.290E+02 0.130E+02 -.340E+02 -.313E+02 -.190E+01 0.553E+00 0.232E+01 -.267E-04 -.170E-04 -.381E-04
0.262E+02 0.416E+02 0.441E+00 -.285E+02 -.435E+02 -.623E+00 0.230E+01 0.204E+01 0.186E+00 -.155E-04 0.260E-05 0.787E-05
-.100E+02 0.271E+02 -.374E+02 0.115E+02 -.276E+02 0.400E+02 -.156E+01 0.465E+00 -.263E+01 -.274E-04 -.315E-04 0.565E-04
0.335E+02 -.404E+02 0.106E+03 -.368E+02 0.428E+02 -.115E+03 0.269E+01 -.203E+01 0.845E+01 -.399E-04 0.221E-04 -.112E-03
-.191E+02 -.355E+02 0.368E+02 0.199E+02 0.382E+02 -.385E+02 -.742E+00 -.254E+01 0.158E+01 0.300E-04 -.986E-05 -.291E-04
-.280E+02 0.357E+02 0.321E+02 0.295E+02 -.383E+02 -.335E+02 -.126E+01 0.246E+01 0.134E+01 0.197E-04 0.314E-04 -.209E-04
-.308E+02 -.154E+02 0.272E+02 0.321E+02 0.160E+02 -.298E+02 -.138E+01 -.576E+00 0.263E+01 0.463E-04 -.742E-05 -.778E-05
-.323E+02 0.157E+02 -.236E+02 0.340E+02 -.175E+02 0.252E+02 -.177E+01 0.182E+01 -.163E+01 0.378E-04 0.213E-04 0.103E-04
-.115E+02 -.394E+02 -.220E+02 0.112E+02 0.420E+02 0.235E+02 0.256E+00 -.260E+01 -.150E+01 0.343E-04 -.188E-04 0.419E-04
0.186E+02 -.175E+02 -.331E+02 -.211E+02 0.190E+02 0.336E+02 0.254E+01 -.160E+01 -.451E+00 0.104E-04 0.228E-04 0.351E-04
-.177E+02 0.314E+01 -.456E+02 0.193E+02 -.292E+01 0.480E+02 -.166E+01 -.236E+00 -.247E+01 0.300E-04 0.264E-04 0.526E-04
0.147E+01 0.457E+02 -.165E+02 -.224E+01 -.487E+02 0.162E+02 0.750E+00 0.294E+01 0.368E+00 0.325E-05 -.352E-05 0.284E-04
0.215E+02 0.749E+02 0.454E+02 -.240E+02 -.806E+02 -.479E+02 0.286E+01 0.576E+01 0.267E+01 0.190E-04 0.315E-04 -.198E-04
0.954E+01 -.292E+02 0.105E+02 -.130E+02 0.329E+02 -.984E+01 0.432E+01 -.423E+01 -.670E+00 0.906E-04 -.526E-04 -.237E-04
-----------------------------------------------------------------------------------------------
0.183E+02 0.116E+01 0.152E+02 0.817E-13 -.135E-12 -.533E-13 -.184E+02 -.115E+01 -.152E+02 -.169E-03 0.249E-03 0.247E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65421 5.34580 6.21298 -0.299533 -0.409432 -0.067722
10.89216 6.08075 6.62656 0.042130 0.040908 0.009037
8.65631 5.54587 5.03410 -0.185402 -0.895753 -0.206565
5.65300 6.71638 6.47641 -0.219334 0.202465 0.455796
2.92197 5.45816 5.92836 -0.125611 0.105492 -0.002372
5.32097 3.71842 6.27793 0.105033 -0.109436 0.078810
10.30675 5.86647 4.98516 0.486517 -0.242424 0.098321
12.43320 6.81710 6.95175 0.076568 0.043015 0.053784
9.92315 5.47685 7.94771 0.116584 0.011124 0.019959
6.70779 7.00762 5.22779 -0.895461 0.959171 0.904999
4.78693 7.90042 6.63588 -0.173397 0.176815 0.074248
6.56150 6.49075 7.62603 0.005529 0.009559 -0.033457
2.55391 6.90726 5.89517 0.027223 -0.064948 -0.005338
2.15049 4.77213 7.01058 0.062370 0.013209 -0.027541
2.55337 4.82744 4.62406 0.036403 -0.009696 0.014315
6.25390 3.46517 5.13818 -0.034404 0.005749 -0.010969
4.18423 2.75163 6.18394 -0.002288 0.060237 0.003331
6.06822 3.49981 7.55499 -0.041955 0.029983 -0.056183
6.40450 7.21562 4.35566 -0.549068 0.375628 -1.163737
10.66868 7.09874 4.23684 0.067961 0.167823 -0.082689
10.92974 4.68213 4.33754 0.238256 -0.083806 -0.095937
13.10856 7.09319 5.64449 -0.012120 -0.001069 0.017979
13.31595 5.91382 7.75899 -0.021334 0.031696 -0.029098
12.30417 8.10988 7.70130 0.006999 -0.045693 -0.023538
8.67493 6.26446 8.17241 0.039561 -0.007635 0.019564
10.77169 5.60769 9.18240 -0.047367 -0.009761 -0.060081
9.55665 4.04017 7.77388 -0.016421 -0.019004 0.016989
8.24131 4.69868 4.63493 0.426042 0.137257 0.109014
7.90827 6.26319 5.14101 0.886518 -0.471475 -0.010920
-----------------------------------------------------------------------------------
total drift: -0.030293 0.006739 0.002081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.0073896769 eV
energy without entropy= -134.0247258493 energy(sigma->0) = -134.01316840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.201 0.006 3.176
2 0.970 2.200 0.006 3.176
3 0.966 2.258 0.012 3.237
4 0.685 0.989 0.270 1.944
5 0.693 0.985 0.165 1.843
6 0.693 0.990 0.163 1.845
7 0.681 1.001 0.253 1.935
8 0.690 0.991 0.171 1.852
9 0.690 0.986 0.170 1.846
10 1.245 2.994 0.011 4.250
11 0.153 0.001 0.000 0.154
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.149 0.001 0.000 0.150
19 0.161 0.006 0.000 0.168
20 0.153 0.001 0.000 0.154
21 0.153 0.001 0.000 0.154
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 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 11.16 15.62 1.23 28.01
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 23.537
User time (sec): 22.207
System time (sec): 1.330
Elapsed time (sec): 23.648
Maximum memory used (kb): 1206524.
Average memory used (kb): N/A
Minor page faults: 165025
Major page faults: 0
Voluntary context switches: 345