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 2024.01.30 22:59:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.518 0.521 0.540- 38 1.97 40 2.05 2 2.20
2 0.581 0.613 0.445- 7 1.52 6 1.53 3 1.53 1 2.20
3 0.582 0.706 0.486- 13 1.09 12 1.10 2 1.53 4 1.54
4 0.662 0.708 0.551- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.725 0.633 0.520- 16 1.10 17 1.10 6 1.53 4 1.55
6 0.681 0.594 0.436- 18 1.09 19 1.10 2 1.53 5 1.53
7 0.528 0.605 0.359- 22 1.09 21 1.09 20 1.10 2 1.52
8 0.497 0.532 0.740- 26 1.09 28 1.10 27 1.11 40 1.44
9 0.618 0.440 0.691- 30 1.09 29 1.10 31 1.11 40 1.44
10 0.608 0.326 0.441- 32 1.09 33 1.09 34 1.10 41 1.43
11 0.474 0.282 0.513- 36 1.09 35 1.10 37 1.10 41 1.44
12 0.593 0.753 0.431- 3 1.10
13 0.519 0.725 0.517- 3 1.09
14 0.694 0.774 0.551- 4 1.10
15 0.640 0.696 0.619- 4 1.10
16 0.793 0.657 0.506- 5 1.10
17 0.732 0.582 0.572- 5 1.10
18 0.698 0.524 0.425- 6 1.09
19 0.703 0.630 0.377- 6 1.10
20 0.556 0.652 0.310- 7 1.10
21 0.458 0.623 0.368- 7 1.09
22 0.531 0.539 0.330- 7 1.09
23 0.364 0.565 0.604- 38 0.98
24 0.315 0.425 0.408- 39 1.02
25 0.369 0.437 0.474- 39 1.03
26 0.456 0.590 0.724- 8 1.09
27 0.452 0.476 0.756- 8 1.11
28 0.534 0.549 0.802- 8 1.10
29 0.657 0.456 0.751- 9 1.10
30 0.666 0.428 0.637- 9 1.09
31 0.581 0.377 0.704- 9 1.11
32 0.642 0.380 0.406- 10 1.09
33 0.649 0.302 0.496- 10 1.09
34 0.603 0.271 0.394- 10 1.10
35 0.467 0.225 0.467- 11 1.10
36 0.407 0.303 0.530- 11 1.09
37 0.505 0.256 0.574- 11 1.10
38 0.398 0.574 0.549- 23 0.98 1 1.97
39 0.301 0.449 0.471- 24 1.02 25 1.03
40 0.560 0.514 0.670- 8 1.44 9 1.44 1 2.05
41 0.520 0.353 0.467- 10 1.43 11 1.44
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.517953160 0.520893630 0.540307750
0.581418870 0.612731330 0.445197240
0.582341540 0.705955820 0.486210760
0.661877490 0.708314010 0.550907640
0.725298480 0.633191210 0.519581450
0.680946330 0.593942410 0.436392520
0.528308240 0.605353920 0.359243970
0.497279310 0.532149550 0.740381220
0.617979200 0.440036500 0.690959030
0.608136500 0.326379280 0.440951740
0.474303490 0.282420960 0.512788570
0.593294850 0.752647660 0.430543440
0.519079510 0.725193270 0.516657620
0.694473360 0.773735380 0.551002360
0.639868700 0.695539650 0.619497410
0.792947260 0.657121260 0.505646760
0.732066060 0.582242340 0.571716320
0.697602900 0.524104540 0.425257050
0.703288350 0.630089020 0.376642680
0.556118850 0.651828090 0.309963390
0.457890660 0.622605510 0.367742980
0.531098380 0.538594210 0.330031240
0.364046200 0.564845770 0.604057530
0.314944240 0.425017800 0.408227540
0.368955390 0.437315600 0.474081270
0.456196100 0.590082920 0.723764000
0.452232240 0.475828250 0.756495020
0.534065900 0.548926880 0.801647770
0.657338200 0.455803130 0.750720920
0.665545510 0.427996460 0.636912360
0.581453330 0.377372100 0.704234250
0.642066640 0.379908500 0.405589750
0.649070480 0.301967940 0.496232770
0.603096250 0.270999280 0.393531360
0.466746790 0.225298030 0.467391390
0.407172350 0.303415430 0.530035400
0.505216550 0.256062690 0.573899150
0.398122840 0.573845900 0.549281080
0.301235980 0.448638270 0.470760150
0.560248260 0.514111600 0.669897270
0.520431640 0.353407040 0.467422280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 10 26 2 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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 = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
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 21
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.51795316 0.52089363 0.54030775
0.58141887 0.61273133 0.44519724
0.58234154 0.70595582 0.48621076
0.66187749 0.70831401 0.55090764
0.72529848 0.63319121 0.51958145
0.68094633 0.59394241 0.43639252
0.52830824 0.60535392 0.35924397
0.49727931 0.53214955 0.74038122
0.61797920 0.44003650 0.69095903
0.60813650 0.32637928 0.44095174
0.47430349 0.28242096 0.51278857
0.59329485 0.75264766 0.43054344
0.51907951 0.72519327 0.51665762
0.69447336 0.77373538 0.55100236
0.63986870 0.69553965 0.61949741
0.79294726 0.65712126 0.50564676
0.73206606 0.58224234 0.57171632
0.69760290 0.52410454 0.42525705
0.70328835 0.63008902 0.37664268
0.55611885 0.65182809 0.30996339
0.45789066 0.62260551 0.36774298
0.53109838 0.53859421 0.33003124
0.36404620 0.56484577 0.60405753
0.31494424 0.42501780 0.40822754
0.36895539 0.43731560 0.47408127
0.45619610 0.59008292 0.72376400
0.45223224 0.47582825 0.75649502
0.53406590 0.54892688 0.80164777
0.65733820 0.45580313 0.75072092
0.66554551 0.42799646 0.63691236
0.58145333 0.37737210 0.70423425
0.64206664 0.37990850 0.40558975
0.64907048 0.30196794 0.49623277
0.60309625 0.27099928 0.39353136
0.46674679 0.22529803 0.46739139
0.40717235 0.30341543 0.53003540
0.50521655 0.25606269 0.57389915
0.39812284 0.57384590 0.54928108
0.30123598 0.44863827 0.47076015
0.56024826 0.51411160 0.66989727
0.52043164 0.35340704 0.46742228
position of ions in cartesian coordinates (Angst):
7.76929740 7.81340445 8.10461625
8.72128305 9.19096995 6.67795860
8.73512310 10.58933730 7.29316140
9.92816235 10.62471015 8.26361460
10.87947720 9.49786815 7.79372175
10.21419495 8.90913615 6.54588780
7.92462360 9.08030880 5.38865955
7.45918965 7.98224325 11.10571830
9.26968800 6.60054750 10.36438545
9.12204750 4.89568920 6.61427610
7.11455235 4.23631440 7.69182855
8.89942275 11.28971490 6.45815160
7.78619265 10.87789905 7.74986430
10.41710040 11.60603070 8.26503540
9.59803050 10.43309475 9.29246115
11.89420890 9.85681890 7.58470140
10.98099090 8.73363510 8.57574480
10.46404350 7.86156810 6.37885575
10.54932525 9.45133530 5.64964020
8.34178275 9.77742135 4.64945085
6.86835990 9.33908265 5.51614470
7.96647570 8.07891315 4.95046860
5.46069300 8.47268655 9.06086295
4.72416360 6.37526700 6.12341310
5.53433085 6.55973400 7.11121905
6.84294150 8.85124380 10.85646000
6.78348360 7.13742375 11.34742530
8.01098850 8.23390320 12.02471655
9.86007300 6.83704695 11.26081380
9.98318265 6.41994690 9.55368540
8.72179995 5.66058150 10.56351375
9.63099960 5.69862750 6.08384625
9.73605720 4.52951910 7.44349155
9.04644375 4.06498920 5.90297040
7.00120185 3.37947045 7.01087085
6.10758525 4.55123145 7.95053100
7.57824825 3.84094035 8.60848725
5.97184260 8.60768850 8.23921620
4.51853970 6.72957405 7.06140225
8.40372390 7.71167400 10.04845905
7.80647460 5.30110560 7.01133420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2762
Maximum index for augmentation-charges 2200 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6159011E+03 (-0.2982155E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11484.06387062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48020509
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.05899342
eigenvalues EBANDS = -890.23119181
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.90114351 eV
energy without entropy = 615.84215008 energy(sigma->0) = 615.88147903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.6301108E+03 (-0.6011578E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11484.06387062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48020509
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1520.29461436
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.20967666 eV
energy without entropy = -14.22127247 energy(sigma->0) = -14.21354193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2124036E+03 (-0.2108944E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11484.06387062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48020509
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1732.69819185
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.61325414 eV
energy without entropy = -226.62484995 energy(sigma->0) = -226.61711941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1596624E+02 (-0.1590190E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11484.06387062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48020509
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1748.66443376
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.57949605 eV
energy without entropy = -242.59109186 energy(sigma->0) = -242.58336132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5462345E+00 (-0.5459615E+00)
number of electron 101.9999987 magnetization
augmentation part 11.4935458 magnetization
Broyden mixing:
rms(total) = 0.26187E+01 rms(broyden)= 0.26168E+01
rms(prec ) = 0.31074E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11484.06387062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48020509
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1749.21066821
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.12573050 eV
energy without entropy = -243.13732631 energy(sigma->0) = -243.12959577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2216423E+02 (-0.5892793E+01)
number of electron 101.9999989 magnetization
augmentation part 10.7368740 magnetization
Broyden mixing:
rms(total) = 0.12986E+01 rms(broyden)= 0.12978E+01
rms(prec ) = 0.14572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11678.91905625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.30093104
PAW double counting = 5371.47421289 -5419.62626290
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1543.99515701
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.96149653 eV
energy without entropy = -220.97309234 energy(sigma->0) = -220.96536180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2761837E+01 (-0.1119425E+01)
number of electron 101.9999989 magnetization
augmentation part 10.6758396 magnetization
Broyden mixing:
rms(total) = 0.73928E+00 rms(broyden)= 0.73905E+00
rms(prec ) = 0.81838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
1.0161 1.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11766.33639569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.90417163
PAW double counting = 6812.06406157 -6862.70557942
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -1455.92975376
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.19965991 eV
energy without entropy = -218.21125577 energy(sigma->0) = -218.20352519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8318745E+00 (-0.3107590E+00)
number of electron 101.9999988 magnetization
augmentation part 10.6224541 magnetization
Broyden mixing:
rms(total) = 0.35413E+00 rms(broyden)= 0.35378E+00
rms(prec ) = 0.41546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
2.2639 1.1844 0.6933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11816.19994607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78700843
PAW double counting = 7817.60821957 -7869.73838089
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1406.62852215
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.36778540 eV
energy without entropy = -217.37938121 energy(sigma->0) = -217.37165067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3045635E+00 (-0.1058345E+00)
number of electron 101.9999989 magnetization
augmentation part 10.6364609 magnetization
Broyden mixing:
rms(total) = 0.94196E-01 rms(broyden)= 0.93799E-01
rms(prec ) = 0.14075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.2763 1.3640 1.0519 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11851.29881910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45284393
PAW double counting = 8423.98478551 -8477.16043617
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1371.84543183
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.06322193 eV
energy without entropy = -217.07481774 energy(sigma->0) = -217.06708720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4273341E-01 (-0.1498605E-01)
number of electron 101.9999989 magnetization
augmentation part 10.6200561 magnetization
Broyden mixing:
rms(total) = 0.54730E-01 rms(broyden)= 0.54695E-01
rms(prec ) = 0.95309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.1877 1.6824 0.9442 0.9442 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11866.32858476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86573097
PAW double counting = 8489.50212144 -8542.49638648
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1357.36720540
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02048852 eV
energy without entropy = -217.03208433 energy(sigma->0) = -217.02435379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1697110E-01 (-0.2781074E-02)
number of electron 101.9999989 magnetization
augmentation part 10.6231678 magnetization
Broyden mixing:
rms(total) = 0.31208E-01 rms(broyden)= 0.31188E-01
rms(prec ) = 0.69078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.2473 2.2473 0.6771 1.0931 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11874.95343901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.94552687
PAW double counting = 8478.01034752 -8530.94805268
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1348.86173583
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.00351742 eV
energy without entropy = -217.01511323 energy(sigma->0) = -217.00738269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1504993E-01 (-0.2368986E-02)
number of electron 101.9999989 magnetization
augmentation part 10.6268174 magnetization
Broyden mixing:
rms(total) = 0.19164E-01 rms(broyden)= 0.19156E-01
rms(prec ) = 0.40817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.6608 2.6608 1.2639 0.6724 0.9859 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11893.47101612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.20574578
PAW double counting = 8450.91248543 -8503.70215372
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1330.73736458
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.98846749 eV
energy without entropy = -217.00006330 energy(sigma->0) = -216.99233276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1204662E-02 (-0.1008008E-02)
number of electron 101.9999989 magnetization
augmentation part 10.6233442 magnetization
Broyden mixing:
rms(total) = 0.13623E-01 rms(broyden)= 0.13617E-01
rms(prec ) = 0.26191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
3.1144 2.5482 1.4966 1.4966 0.6766 0.8789 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11904.01216227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.34703370
PAW double counting = 8431.71665751 -8484.39987172
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1320.44275575
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.98726283 eV
energy without entropy = -216.99885864 energy(sigma->0) = -216.99112810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9630753E-02 (-0.5856779E-03)
number of electron 101.9999989 magnetization
augmentation part 10.6228465 magnetization
Broyden mixing:
rms(total) = 0.90707E-02 rms(broyden)= 0.90609E-02
rms(prec ) = 0.15468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
4.2338 2.4554 2.1661 0.6774 1.2415 1.0218 1.0218 1.0280 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11911.41526744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41518688
PAW double counting = 8429.02947773 -8481.68604049
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1313.14408597
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.99689358 eV
energy without entropy = -217.00848939 energy(sigma->0) = -217.00075885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6938145E-02 (-0.1726241E-03)
number of electron 101.9999989 magnetization
augmentation part 10.6234891 magnetization
Broyden mixing:
rms(total) = 0.46044E-02 rms(broyden)= 0.46016E-02
rms(prec ) = 0.87037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
5.3787 2.5433 2.2689 1.5297 0.6772 1.0614 1.0614 1.0594 1.0594 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11914.73304302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.42562595
PAW double counting = 8424.89704759 -8477.53789861
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1309.85939935
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.00383172 eV
energy without entropy = -217.01542754 energy(sigma->0) = -217.00769699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8209243E-02 (-0.8033968E-04)
number of electron 101.9999989 magnetization
augmentation part 10.6236260 magnetization
Broyden mixing:
rms(total) = 0.25379E-02 rms(broyden)= 0.25360E-02
rms(prec ) = 0.50154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
6.1366 2.8279 2.2196 1.9621 0.6770 1.0669 1.0669 1.1297 0.9130 0.9989
0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11915.97561111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40843931
PAW double counting = 8426.07206625 -8478.71093982
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1308.60983131
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.01204097 eV
energy without entropy = -217.02363678 energy(sigma->0) = -217.01590624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4749643E-02 (-0.3586333E-04)
number of electron 101.9999989 magnetization
augmentation part 10.6235059 magnetization
Broyden mixing:
rms(total) = 0.15798E-02 rms(broyden)= 0.15793E-02
rms(prec ) = 0.31136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
6.8653 3.3147 2.3017 1.9809 1.4314 0.6770 1.0851 1.0851 1.1760 0.8956
1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.39942211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.39893230
PAW double counting = 8428.08184143 -8480.72850847
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1308.17346946
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.01679061 eV
energy without entropy = -217.02838642 energy(sigma->0) = -217.02065588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3233168E-02 (-0.2991614E-04)
number of electron 101.9999989 magnetization
augmentation part 10.6234688 magnetization
Broyden mixing:
rms(total) = 0.85479E-03 rms(broyden)= 0.85460E-03
rms(prec ) = 0.16306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.4186 3.7909 2.3709 2.3709 1.6554 0.6770 1.0827 1.0827 1.2405 1.0209
1.0209 0.9068 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.55547522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.39211323
PAW double counting = 8429.40706465 -8482.06093867
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1308.00662348
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02002378 eV
energy without entropy = -217.03161959 energy(sigma->0) = -217.02388905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1187538E-02 (-0.9402234E-05)
number of electron 101.9999989 magnetization
augmentation part 10.6234705 magnetization
Broyden mixing:
rms(total) = 0.52892E-03 rms(broyden)= 0.52878E-03
rms(prec ) = 0.97797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0559
7.7884 4.5997 2.5317 2.5317 1.6057 1.4738 1.4738 0.6770 1.0860 1.0860
1.0246 1.0246 0.9208 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.59281508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38997085
PAW double counting = 8429.09945272 -8481.75205085
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.96960467
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02121132 eV
energy without entropy = -217.03280713 energy(sigma->0) = -217.02507659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5948168E-03 (-0.3412213E-05)
number of electron 101.9999989 magnetization
augmentation part 10.6233794 magnetization
Broyden mixing:
rms(total) = 0.27956E-03 rms(broyden)= 0.27940E-03
rms(prec ) = 0.52002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0547
7.9595 4.9875 2.6760 2.5877 1.7636 1.7636 0.6770 1.0867 1.0867 1.0217
1.0217 1.1513 1.1513 0.9228 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.62356422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38983492
PAW double counting = 8428.54035312 -8481.19115163
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.94111403
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02180613 eV
energy without entropy = -217.03340194 energy(sigma->0) = -217.02567140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1644620E-03 (-0.6289103E-06)
number of electron 101.9999989 magnetization
augmentation part 10.6233699 magnetization
Broyden mixing:
rms(total) = 0.18583E-03 rms(broyden)= 0.18572E-03
rms(prec ) = 0.34524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
8.0317 5.5441 2.9259 2.5720 2.1461 1.5518 1.4283 1.4283 0.6770 1.0874
1.0874 1.0070 1.0070 0.9193 0.9193 1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.64136617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38996148
PAW double counting = 8428.46611581 -8481.11678193
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.92373549
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02197059 eV
energy without entropy = -217.03356641 energy(sigma->0) = -217.02583586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1009271E-03 (-0.3985789E-06)
number of electron 101.9999989 magnetization
augmentation part 10.6233865 magnetization
Broyden mixing:
rms(total) = 0.10942E-03 rms(broyden)= 0.10936E-03
rms(prec ) = 0.20497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1080
8.1744 5.8348 3.3451 2.5268 2.3252 1.6932 1.5070 0.6770 1.1038 1.1038
1.2273 1.2273 1.2077 1.0168 1.0168 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.65182989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38985051
PAW double counting = 8428.46616105 -8481.11700103
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.91308788
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02207152 eV
energy without entropy = -217.03366733 energy(sigma->0) = -217.02593679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4441971E-04 (-0.2396480E-06)
number of electron 101.9999989 magnetization
augmentation part 10.6233798 magnetization
Broyden mixing:
rms(total) = 0.79444E-04 rms(broyden)= 0.79376E-04
rms(prec ) = 0.13128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1005
8.1884 6.1778 3.6682 2.5770 2.4054 1.9406 1.3020 1.3020 1.3101 1.3101
1.0870 1.0870 0.6770 1.0000 1.0000 0.9321 0.9321 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.67161709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38992647
PAW double counting = 8428.48385926 -8481.13483692
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.89328338
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02211594 eV
energy without entropy = -217.03371175 energy(sigma->0) = -217.02598121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1047161E-04 (-0.7023405E-07)
number of electron 101.9999989 magnetization
augmentation part 10.6233795 magnetization
Broyden mixing:
rms(total) = 0.47907E-04 rms(broyden)= 0.47880E-04
rms(prec ) = 0.88722E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1368
8.2623 6.4963 4.1074 2.7557 2.4155 1.9913 1.4843 1.4843 1.5682 0.6770
1.0964 1.0964 1.1477 1.1477 1.0171 1.0171 0.9577 0.9577 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.67418000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38982898
PAW double counting = 8428.49138377 -8481.14241898
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.89057588
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02212641 eV
energy without entropy = -217.03372222 energy(sigma->0) = -217.02599168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1008678E-04 (-0.5563193E-07)
number of electron 101.9999989 magnetization
augmentation part 10.6233808 magnetization
Broyden mixing:
rms(total) = 0.33828E-04 rms(broyden)= 0.33779E-04
rms(prec ) = 0.57420E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1441
8.3655 6.7464 4.5156 2.8887 2.4217 2.1647 1.9229 1.3738 1.3738 0.6770
1.1097 1.1097 1.0565 1.0565 1.0846 1.0846 0.9177 0.9177 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.68223460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38981549
PAW double counting = 8428.48849518 -8481.13960050
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.88244779
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02213650 eV
energy without entropy = -217.03373231 energy(sigma->0) = -217.02600177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3962642E-05 (-0.1900964E-07)
number of electron 101.9999989 magnetization
augmentation part 10.6233808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7599.25390708
-Hartree energ DENC = -11916.68450085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38981629
PAW double counting = 8428.48651165 -8481.13758080
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1307.88022246
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.02214046 eV
energy without entropy = -217.03373627 energy(sigma->0) = -217.02600573
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.7682 2 -58.8326 3 -58.2022 4 -58.0206 5 -58.0734
6 -58.2420 7 -58.1183 8 -58.6966 9 -58.6567 10 -58.1401
11 -58.0379 12 -41.4059 13 -41.3830 14 -41.2286 15 -41.1306
16 -41.2691 17 -41.2395 18 -41.5395 19 -41.4330 20 -41.4649
21 -41.3887 22 -41.4528 23 -43.6827 24 -43.2455 25 -43.1226
26 -41.6466 27 -41.3269 28 -41.4764 29 -41.4102 30 -41.6393
31 -41.2707 32 -41.2347 33 -40.9514 34 -41.1040 35 -41.0285
36 -41.0169 37 -40.8221 38 -79.3726 39 -79.5368 40 -72.7058
41 -71.9226
E-fermi : -3.5375 XC(G=0): -1.3147 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6740 2.00000
2 -25.3278 2.00000
3 -25.2076 2.00000
4 -25.1905 2.00000
5 -25.1198 2.00000
6 -24.0302 2.00000
7 -22.9205 2.00000
8 -21.7706 2.00000
9 -21.0398 2.00000
10 -20.7608 2.00000
11 -18.2365 2.00000
12 -17.3125 2.00000
13 -17.1113 2.00000
14 -16.5314 2.00000
15 -15.9200 2.00000
16 -14.6576 2.00000
17 -13.8124 2.00000
18 -13.6039 2.00000
19 -13.2465 2.00000
20 -12.2318 2.00000
21 -11.4149 2.00000
22 -11.2652 2.00000
23 -11.0810 2.00000
24 -10.6428 2.00000
25 -10.5760 2.00000
26 -10.3965 2.00000
27 -10.1399 2.00000
28 -10.0652 2.00000
29 -9.9791 2.00000
30 -9.9418 2.00000
31 -9.8642 2.00000
32 -9.5312 2.00000
33 -9.3586 2.00000
34 -9.0473 2.00000
35 -8.8219 2.00000
36 -8.6055 2.00000
37 -8.5085 2.00000
38 -8.4638 2.00000
39 -8.0503 2.00000
40 -8.0036 2.00000
41 -7.8898 2.00000
42 -7.7947 2.00000
43 -7.5198 2.00000
44 -7.1539 2.00000
45 -7.0626 2.00000
46 -6.7375 2.00000
47 -6.4310 2.00000
48 -5.7875 2.00000
49 -5.6187 2.00000
50 -4.7759 2.00000
51 -3.7058 2.00000
52 -2.3288 -0.00000
53 -0.5239 -0.00000
54 -0.3294 -0.00000
55 0.0062 -0.00000
56 0.0966 -0.00000
57 0.2940 -0.00000
58 0.3641 -0.00000
59 0.4492 -0.00000
60 0.5597 -0.00000
61 0.6206 -0.00000
62 0.7253 -0.00000
63 0.8381 -0.00000
64 0.9632 -0.00000
65 0.9875 -0.00000
66 1.0473 -0.00000
67 1.1923 -0.00000
68 1.2260 -0.00000
69 1.2519 -0.00000
70 1.2786 -0.00000
71 1.3254 -0.00000
72 1.4088 -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
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-0.030 -24.867 -0.027 -0.006 0.036 0.014 7.477 0.012
0.018 -0.027 -24.840 -0.008 -0.011 -0.008 0.012 7.464
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 2568.25415 2923.20953 2107.78352 504.05750 -90.36643 -31.94680
Hartree 3912.57289 4481.99753 3522.11559 549.18542 -80.12280 36.85531
E(xc) -403.85126 -404.83215 -404.18378 -0.42667 -0.03803 -0.44804
Local -7587.29998 -8549.08295 -6740.80219 -1065.20161 171.21803 -29.86157
n-local -118.72782 -125.10533 -118.39048 -2.86863 -1.55174 -1.73980
augment 194.83845 197.83728 194.39597 0.41775 0.54001 1.54435
Kinetic 1420.04833 1457.61078 1425.02339 15.71848 -1.22741 28.06642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9244606 -5.1245249 -0.8171948 0.8822301 -1.5483777 2.4698709
in kB -0.4388592 -2.4327104 -0.3879381 0.4188116 -0.7350447 1.1724952
external PRESSURE = -1.0865026 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.536E+02 0.143E+03 0.281E+02 -.491E+02 -.145E+03 -.305E+02 -.397E+01 0.267E-01 0.198E+01 0.110E-03 0.125E-03 -.193E-03
-.131E+02 -.719E+02 0.142E+03 0.133E+02 0.721E+02 -.142E+03 -.219E+00 -.269E+00 0.135E+00 -.535E-04 -.726E-05 -.138E-03
0.461E+02 -.274E+03 0.337E+02 -.463E+02 0.274E+03 -.331E+02 0.155E+00 -.389E+00 -.565E+00 -.770E-04 -.196E-03 -.124E-03
-.117E+03 -.223E+03 -.119E+03 0.117E+03 0.223E+03 0.119E+03 -.238E+00 -.158E+00 -.373E+00 -.125E-03 -.484E-04 -.675E-04
-.268E+03 -.478E+02 -.440E+02 0.269E+03 0.482E+02 0.442E+02 -.309E+00 -.340E+00 -.213E+00 -.626E-04 -.124E-03 -.109E-03
-.217E+03 0.235E+02 0.169E+03 0.217E+03 -.238E+02 -.168E+03 -.276E+00 0.229E+00 -.346E+00 -.196E-03 -.147E-04 -.375E-04
0.762E+02 -.585E+02 0.267E+03 -.765E+02 0.585E+02 -.267E+03 0.309E+00 -.731E-01 0.272E+00 0.128E-03 0.258E-05 0.197E-03
0.114E+03 -.442E+02 -.274E+03 -.116E+03 0.445E+02 0.277E+03 0.193E+01 -.243E+00 -.251E+01 0.588E-04 0.604E-05 -.815E-04
-.168E+03 0.166E+03 -.176E+03 0.170E+03 -.169E+03 0.177E+03 -.151E+01 0.267E+01 -.104E+01 -.498E-04 0.842E-04 -.448E-04
-.175E+03 0.155E+03 0.115E+03 0.177E+03 -.156E+03 -.115E+03 -.211E+01 0.813E+00 0.203E+00 -.113E-03 0.106E-03 -.161E-05
0.102E+03 0.232E+03 -.462E+02 -.103E+03 -.233E+03 0.476E+02 0.788E+00 0.165E+01 -.123E+01 0.715E-04 0.140E-03 -.752E-04
-.590E+01 -.888E+02 0.589E+02 0.670E+01 0.925E+02 -.631E+02 -.751E+00 -.349E+01 0.407E+01 -.139E-04 -.573E-04 0.157E-04
0.624E+02 -.753E+02 -.222E+02 -.676E+02 0.769E+02 0.247E+02 0.495E+01 -.153E+01 -.234E+01 0.195E-04 -.377E-04 -.191E-04
-.467E+02 -.896E+02 -.147E+02 0.491E+02 0.947E+02 0.148E+02 -.248E+01 -.497E+01 -.575E-01 0.393E-05 0.147E-04 0.340E-05
-.694E+01 -.375E+02 -.841E+02 0.526E+01 0.365E+02 0.894E+02 0.164E+01 0.960E+00 -.524E+01 -.224E-04 -.177E-04 0.335E-04
-.974E+02 -.304E+02 0.846E+01 0.103E+03 0.322E+02 -.952E+01 -.516E+01 -.180E+01 0.102E+01 0.150E-04 -.912E-05 -.966E-05
-.644E+02 0.310E+02 -.537E+02 0.650E+02 -.349E+02 0.578E+02 -.578E+00 0.380E+01 -.396E+01 -.927E-05 -.287E-04 0.126E-04
-.617E+02 0.608E+02 0.413E+02 0.631E+02 -.666E+02 -.423E+02 -.135E+01 0.541E+01 0.907E+00 -.296E-04 0.318E-04 0.330E-05
-.585E+02 -.340E+02 0.845E+02 0.604E+02 0.367E+02 -.892E+02 -.170E+01 -.263E+01 0.447E+01 -.331E-04 -.260E-04 0.264E-04
-.114E+02 -.508E+02 0.874E+02 0.135E+02 0.544E+02 -.913E+02 -.202E+01 -.344E+01 0.371E+01 -.145E-04 -.477E-04 0.631E-04
0.770E+02 -.351E+02 0.463E+02 -.826E+02 0.365E+02 -.456E+02 0.544E+01 -.133E+01 -.587E+00 0.692E-04 -.180E-04 0.147E-04
0.664E+01 0.459E+02 0.811E+02 -.642E+01 -.512E+02 -.835E+02 -.168E+00 0.511E+01 0.230E+01 0.109E-04 0.520E-04 0.457E-04
0.101E+03 -.113E+02 -.912E+02 -.105E+03 0.102E+02 0.976E+02 0.441E+01 0.964E+00 -.664E+01 0.990E-05 0.599E-05 -.111E-04
0.270E+02 0.396E+02 0.985E+02 -.278E+02 -.414E+02 -.104E+03 -.136E+01 0.231E+01 0.619E+01 0.111E-04 0.545E-05 -.730E-05
-.186E+02 0.343E+02 0.160E+02 0.237E+02 -.346E+02 -.141E+02 -.648E+01 0.109E+01 -.315E+00 0.169E-04 0.856E-05 -.303E-05
0.544E+02 -.640E+02 -.441E+02 -.577E+02 0.686E+02 0.428E+02 0.316E+01 -.452E+01 0.121E+01 0.888E-05 -.648E-05 0.174E-05
0.585E+02 0.466E+02 -.617E+02 -.618E+02 -.507E+02 0.629E+02 0.328E+01 0.406E+01 -.121E+01 0.106E-04 0.172E-04 -.831E-05
-.180E+02 -.234E+02 -.938E+02 0.208E+02 0.247E+02 0.986E+02 -.273E+01 -.129E+01 -.459E+01 -.744E-05 0.274E-05 -.171E-04
-.611E+02 0.848E+01 -.805E+02 0.642E+02 -.730E+01 0.853E+02 -.301E+01 -.117E+01 -.448E+01 -.613E-05 0.153E-05 -.154E-04
-.793E+02 0.407E+02 0.635E+01 0.831E+02 -.418E+02 -.106E+02 -.373E+01 0.993E+00 0.408E+01 -.169E-04 0.133E-04 0.635E-05
0.721E+01 0.826E+02 -.483E+02 -.986E+01 -.874E+02 0.493E+02 0.265E+01 0.462E+01 -.971E+00 0.756E-05 0.222E-04 -.873E-05
-.582E+02 -.526E+01 0.581E+02 0.611E+02 0.970E+01 -.610E+02 -.262E+01 -.414E+01 0.283E+01 -.248E-04 -.345E-05 0.951E-05
-.661E+02 0.541E+02 -.306E+02 0.696E+02 -.560E+02 0.351E+02 -.305E+01 0.187E+01 -.418E+01 -.235E-04 0.294E-04 -.181E-04
-.196E+02 0.713E+02 0.621E+02 0.191E+02 -.759E+02 -.660E+02 0.350E+00 0.414E+01 0.359E+01 -.558E-05 0.393E-04 0.741E-05
0.231E+02 0.831E+02 0.369E+02 -.237E+02 -.876E+02 -.405E+02 0.624E+00 0.423E+01 0.334E+01 0.208E-05 0.123E-04 -.181E-04
0.758E+02 0.320E+02 -.215E+02 -.816E+02 -.303E+02 0.230E+02 0.536E+01 -.163E+01 -.136E+01 -.758E-05 0.251E-04 -.207E-05
-.111E+02 0.647E+02 -.599E+02 0.137E+02 -.667E+02 0.647E+02 -.221E+01 0.196E+01 -.451E+01 0.981E-05 0.139E-04 0.133E-04
0.418E+03 -.227E+03 -.289E+02 -.421E+03 0.243E+03 -.411E+01 0.314E+01 -.153E+02 0.333E+02 0.367E-04 0.446E-05 -.473E-04
0.346E+03 0.592E+02 0.493E+02 -.382E+03 -.421E+02 -.223E+02 0.384E+02 -.189E+02 -.296E+02 0.814E-04 0.376E-04 -.370E-04
-.910E+02 -.394E+02 -.240E+03 0.992E+02 0.549E+02 0.232E+03 -.813E+01 -.154E+02 0.850E+01 0.773E-05 -.362E-04 0.843E-04
0.508E+02 0.110E+03 0.125E+03 -.646E+02 -.913E+02 -.139E+03 0.130E+02 -.167E+02 0.137E+02 0.127E-03 0.142E-03 -.239E-04
-----------------------------------------------------------------------------------------------
-.334E+02 0.528E+02 -.196E+02 -.568E-13 -.227E-12 0.199E-12 0.334E+02 -.528E+02 0.196E+02 -.749E-04 0.264E-03 -.579E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.76930 7.81340 8.10462 0.453487 -1.723975 -0.425503
8.72128 9.19097 6.67796 0.070382 -0.022111 -0.080322
8.73512 10.58934 7.29316 -0.068220 0.102304 0.115753
9.92816 10.62471 8.26361 -0.019150 0.060914 0.073610
10.87948 9.49787 7.79372 0.027857 -0.013215 0.039308
10.21419 8.90914 6.54589 0.113709 -0.096779 -0.114001
7.92462 9.08031 5.38866 -0.006596 -0.005159 -0.044304
7.45919 7.98224 11.10572 -0.117010 0.064981 0.111149
9.26969 6.60055 10.36439 0.168624 -0.111750 0.098236
9.12205 4.89569 6.61428 -0.131794 0.260691 0.115844
7.11455 4.23631 7.69183 -0.091092 0.363111 0.147445
8.89942 11.28971 6.45815 0.046765 0.136186 -0.131564
7.78619 10.87790 7.74986 -0.232499 0.100418 0.131296
10.41710 11.60603 8.26504 0.015461 0.089463 -0.009562
9.59803 10.43309 9.29246 -0.041937 0.001269 0.086473
11.89421 9.85682 7.58470 0.066216 0.040227 -0.044173
10.98099 8.73364 8.57574 -0.011684 -0.075029 0.081998
10.46404 7.86157 6.37886 0.074364 -0.328280 -0.070450
10.54933 9.45134 5.64964 0.127470 0.134406 -0.207884
8.34178 9.77742 4.64945 0.108254 0.164957 -0.162279
6.86836 9.33908 5.51614 -0.158780 0.055873 0.109568
7.96648 8.07891 4.95047 0.047876 -0.220340 -0.054570
5.46069 8.47269 9.06086 0.143359 -0.169921 -0.260006
4.72416 6.37527 6.12341 -2.107691 0.480137 0.576936
5.53433 6.55973 7.11122 -1.359211 0.784157 1.623418
6.84294 8.85124 10.85646 -0.138975 0.170963 -0.027637
6.78348 7.13742 11.34743 -0.009103 -0.092417 0.023224
8.01099 8.23390 12.02472 0.053560 0.012241 0.191413
9.86007 6.83705 11.26081 0.123586 0.001712 0.240143
9.98318 6.41995 9.55369 0.100780 -0.107123 -0.168715
8.72180 5.66058 10.56351 0.003698 -0.123555 0.008827
9.63100 5.69863 6.08385 0.312415 0.299934 -0.070005
9.73606 4.52952 7.44349 0.532614 -0.104893 0.347680
9.04644 4.06499 5.90297 -0.098514 -0.426966 -0.297941
7.00120 3.37947 7.01087 0.057788 -0.255118 -0.270763
6.10759 4.55123 7.95053 -0.479531 0.109911 0.173241
7.57825 3.84094 8.60849 0.348265 -0.093459 0.309152
5.97184 8.60769 8.23922 -0.290710 0.720451 0.321138
4.51854 6.72957 7.06140 3.078254 -1.827288 -2.604876
8.40372 7.71167 10.04846 0.101434 0.097951 0.083546
7.80647 5.30111 7.01133 -0.813720 1.545122 0.035157
-----------------------------------------------------------------------------------
total drift: -0.002501 -0.020812 -0.000542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -217.0221404623 eV
energy without entropy= -217.0337362730 energy(sigma->0) = -217.02600573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.985 0.939 10.024 11.948
2 0.672 1.409 0.031 2.111
3 0.674 1.489 0.031 2.195
4 0.669 1.486 0.029 2.184
5 0.669 1.487 0.029 2.186
6 0.675 1.494 0.031 2.200
7 0.674 1.510 0.027 2.211
8 0.671 1.488 0.036 2.195
9 0.672 1.489 0.037 2.197
10 0.676 1.498 0.038 2.212
11 0.674 1.493 0.037 2.205
12 0.166 0.002 0.000 0.168
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.167 0.002 0.000 0.169
18 0.168 0.002 0.000 0.171
19 0.167 0.002 0.000 0.169
20 0.165 0.002 0.000 0.167
21 0.165 0.002 0.000 0.167
22 0.166 0.002 0.000 0.168
23 0.154 0.006 0.000 0.160
24 0.146 0.005 0.000 0.151
25 0.144 0.005 0.000 0.148
26 0.167 0.002 0.000 0.170
27 0.165 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.167 0.002 0.000 0.169
30 0.167 0.002 0.000 0.170
31 0.166 0.002 0.000 0.168
32 0.169 0.002 0.000 0.172
33 0.169 0.002 0.000 0.171
34 0.167 0.002 0.000 0.169
35 0.166 0.002 0.000 0.168
36 0.169 0.002 0.000 0.172
37 0.167 0.002 0.000 0.170
38 1.257 2.878 0.009 4.145
39 1.276 2.839 0.015 4.130
40 0.969 2.147 0.022 3.138
41 0.987 2.061 0.022 3.070
--------------------------------------------------
tot 16.48 25.77 10.42 52.67
total amount of memory used by VASP MPI-rank0 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 80.861
User time (sec): 71.228
System time (sec): 9.633
Elapsed time (sec): 81.177
Maximum memory used (kb): 815100.
Average memory used (kb): N/A
Minor page faults: 266250
Major page faults: 0
Voluntary context switches: 5227