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 2024.01.31 20:39:54
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 0.520 0.506 0.545- 38 2.05 40 2.09 2 2.25
2 0.584 0.602 0.450- 7 1.52 6 1.53 3 1.54 1 2.25
3 0.583 0.697 0.489- 13 1.10 12 1.11 2 1.54 4 1.54
4 0.661 0.702 0.555- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.727 0.628 0.526- 16 1.10 17 1.10 6 1.54 4 1.55
6 0.684 0.584 0.444- 18 1.10 19 1.11 2 1.53 5 1.54
7 0.533 0.592 0.363- 22 1.10 21 1.10 20 1.11 2 1.52
8 0.511 0.521 0.750- 26 1.10 28 1.11 27 1.11 40 1.46
9 0.629 0.427 0.693- 30 1.10 29 1.11 31 1.11 40 1.46
10 0.604 0.320 0.437- 32 1.10 33 1.12 34 1.13 41 1.47
11 0.487 0.269 0.530- 36 1.10 37 1.12 35 1.13 41 1.46
12 0.595 0.742 0.431- 3 1.11
13 0.518 0.717 0.517- 3 1.10
14 0.692 0.768 0.555- 4 1.10
15 0.638 0.690 0.623- 4 1.10
16 0.794 0.654 0.510- 5 1.10
17 0.736 0.579 0.580- 5 1.10
18 0.702 0.513 0.436- 6 1.10
19 0.707 0.618 0.382- 6 1.11
20 0.562 0.638 0.313- 7 1.11
21 0.462 0.609 0.370- 7 1.10
22 0.537 0.524 0.336- 7 1.10
23 0.368 0.549 0.615- 38 0.97
24 0.357 0.471 0.457- 39 0.94
25 0.438 0.382 0.437- 39 1.13
26 0.469 0.579 0.734- 8 1.10
27 0.468 0.465 0.770- 8 1.11
28 0.553 0.540 0.808- 8 1.11
29 0.673 0.444 0.750- 9 1.11
30 0.671 0.412 0.635- 9 1.10
31 0.592 0.365 0.711- 9 1.11
32 0.629 0.375 0.395- 10 1.10
33 0.655 0.300 0.488- 10 1.12
34 0.596 0.260 0.392- 10 1.13
35 0.476 0.208 0.487- 11 1.13
36 0.421 0.287 0.558- 11 1.10
37 0.532 0.247 0.585- 11 1.12
38 0.401 0.571 0.564- 23 0.97 1 2.05
39 0.376 0.422 0.422- 24 0.94 25 1.13
40 0.570 0.501 0.675- 8 1.46 9 1.46 1 2.09
41 0.519 0.345 0.477- 11 1.46 10 1.47
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)
0.520089410 0.505953930 0.545062860
0.584260920 0.602262390 0.450004220
0.582801490 0.697078760 0.488849590
0.661038230 0.702130280 0.554961190
0.727126920 0.627929070 0.525836720
0.684434500 0.583766430 0.443609150
0.533010680 0.592120070 0.363208670
0.511335590 0.521386600 0.749867070
0.628785280 0.426719580 0.693380990
0.603987060 0.319953790 0.436554380
0.486689500 0.269355290 0.529829750
0.594993280 0.741981890 0.431139050
0.518252980 0.716648170 0.517371700
0.692055800 0.768479110 0.554691970
0.637896720 0.689514880 0.623345140
0.793690960 0.654294480 0.510239810
0.735963780 0.579250260 0.580034770
0.701727880 0.512917980 0.436409980
0.706989890 0.617643750 0.381988990
0.562071560 0.638282250 0.313465770
0.461821040 0.608766730 0.370109260
0.536820040 0.524142110 0.335864180
0.367778290 0.549066270 0.615246800
0.357298270 0.470673010 0.456817940
0.437897400 0.381893850 0.436934000
0.468610350 0.578902310 0.734263680
0.468043450 0.464875990 0.770411760
0.552817200 0.539564310 0.808265490
0.673438280 0.443526530 0.749664660
0.671246320 0.412273820 0.635130960
0.592323100 0.364850190 0.711285360
0.629405990 0.375390140 0.395427710
0.654882160 0.300194670 0.487640120
0.596045190 0.259928260 0.392196280
0.475880180 0.208339810 0.486873870
0.421264910 0.287035200 0.557832460
0.531755490 0.247021460 0.584755370
0.401329810 0.571341970 0.564226560
0.376140090 0.421843500 0.422113040
0.569644520 0.501481050 0.674919360
0.518503380 0.344808340 0.476967290
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)
0.52008941 0.50595393 0.54506286
0.58426092 0.60226239 0.45000422
0.58280149 0.69707876 0.48884959
0.66103823 0.70213028 0.55496119
0.72712692 0.62792907 0.52583672
0.68443450 0.58376643 0.44360915
0.53301068 0.59212007 0.36320867
0.51133559 0.52138660 0.74986707
0.62878528 0.42671958 0.69338099
0.60398706 0.31995379 0.43655438
0.48668950 0.26935529 0.52982975
0.59499328 0.74198189 0.43113905
0.51825298 0.71664817 0.51737170
0.69205580 0.76847911 0.55469197
0.63789672 0.68951488 0.62334514
0.79369096 0.65429448 0.51023981
0.73596378 0.57925026 0.58003477
0.70172788 0.51291798 0.43640998
0.70698989 0.61764375 0.38198899
0.56207156 0.63828225 0.31346577
0.46182104 0.60876673 0.37010926
0.53682004 0.52414211 0.33586418
0.36777829 0.54906627 0.61524680
0.35729827 0.47067301 0.45681794
0.43789740 0.38189385 0.43693400
0.46861035 0.57890231 0.73426368
0.46804345 0.46487599 0.77041176
0.55281720 0.53956431 0.80826549
0.67343828 0.44352653 0.74966466
0.67124632 0.41227382 0.63513096
0.59232310 0.36485019 0.71128536
0.62940599 0.37539014 0.39542771
0.65488216 0.30019467 0.48764012
0.59604519 0.25992826 0.39219628
0.47588018 0.20833981 0.48687387
0.42126491 0.28703520 0.55783246
0.53175549 0.24702146 0.58475537
0.40132981 0.57134197 0.56422656
0.37614009 0.42184350 0.42211304
0.56964452 0.50148105 0.67491936
0.51850338 0.34480834 0.47696729
position of ions in cartesian coordinates (Angst):
7.80134115 7.58930895 8.17594290
8.76391380 9.03393585 6.75006330
8.74202235 10.45618140 7.33274385
9.91557345 10.53195420 8.32441785
10.90690380 9.41893605 7.88755080
10.26651750 8.75649645 6.65413725
7.99516020 8.88180105 5.44813005
7.67003385 7.82079900 11.24800605
9.43177920 6.40079370 10.40071485
9.05980590 4.79930685 6.54831570
7.30034250 4.04032935 7.94744625
8.92489920 11.12972835 6.46708575
7.77379470 10.74972255 7.76057550
10.38083700 11.52718665 8.32037955
9.56845080 10.34272320 9.35017710
11.90536440 9.81441720 7.65359715
11.03945670 8.68875390 8.70052155
10.52591820 7.69376970 6.54614970
10.60484835 9.26465625 5.72983485
8.43107340 9.57423375 4.70198655
6.92731560 9.13150095 5.55163890
8.05230060 7.86213165 5.03796270
5.51667435 8.23599405 9.22870200
5.35947405 7.06009515 6.85226910
6.56846100 5.72840775 6.55401000
7.02915525 8.68353465 11.01395520
7.02065175 6.97313985 11.55617640
8.29225800 8.09346465 12.12398235
10.10157420 6.65289795 11.24496990
10.06869480 6.18410730 9.52696440
8.88484650 5.47275285 10.66928040
9.44108985 5.63085210 5.93141565
9.82323240 4.50292005 7.31460180
8.94067785 3.89892390 5.88294420
7.13820270 3.12509715 7.30310805
6.31897365 4.30552800 8.36748690
7.97633235 3.70532190 8.77133055
6.01994715 8.57012955 8.46339840
5.64210135 6.32765250 6.33169560
8.54466780 7.52221575 10.12379040
7.77755070 5.17212510 7.15450935
--------------------------------------------------------------------------------------------------------
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 240721. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5249. 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 2767
Maximum index for augmentation-charges 2203 (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) : 0.6109514E+03 (-0.2979755E+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 = 7749.27414060
-Hartree energ DENC = -11644.76096927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12948012
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.00490443
eigenvalues EBANDS = -884.09928909
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.95136714 eV
energy without entropy = 610.94646271 energy(sigma->0) = 610.94973233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.6275059E+03 (-0.5985299E+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 = 7749.27414060
-Hartree energ DENC = -11644.76096927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12948012
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1511.61186291
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.55451530 eV
energy without entropy = -16.56611111 energy(sigma->0) = -16.55838057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2075646E+03 (-0.2056878E+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 = 7749.27414060
-Hartree energ DENC = -11644.76096927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12948012
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1719.17644034
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.11909273 eV
energy without entropy = -224.13068854 energy(sigma->0) = -224.12295800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1865261E+02 (-0.1858706E+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 = 7749.27414060
-Hartree energ DENC = -11644.76096927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12948012
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01170780
eigenvalues EBANDS = -1737.82916510
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.77170550 eV
energy without entropy = -242.78341330 energy(sigma->0) = -242.77560810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2724631E+00 (-0.2722244E+00)
number of electron 102.0000014 magnetization
augmentation part 11.4900008 magnetization
Broyden mixing:
rms(total) = 0.25625E+01 rms(broyden)= 0.25610E+01
rms(prec ) = 0.30369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -11644.76096927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12948012
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01172146
eigenvalues EBANDS = -1738.10164184
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.04416857 eV
energy without entropy = -243.05589004 energy(sigma->0) = -243.04807573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2130074E+02 (-0.5148562E+01)
number of electron 102.0000004 magnetization
augmentation part 10.7843348 magnetization
Broyden mixing:
rms(total) = 0.12510E+01 rms(broyden)= 0.12505E+01
rms(prec ) = 0.14050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
1.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -11833.75129390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.77592652
PAW double counting = 5299.26176580 -5347.12643237
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1539.72746279
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.74342694 eV
energy without entropy = -221.75502332 energy(sigma->0) = -221.74729240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2692213E+01 (-0.9459409E+00)
number of electron 102.0000003 magnetization
augmentation part 10.6588230 magnetization
Broyden mixing:
rms(total) = 0.69159E+00 rms(broyden)= 0.69144E+00
rms(prec ) = 0.75946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
1.1734 1.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -11923.82043215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.65813561
PAW double counting = 6762.01567642 -6811.78601583
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1449.94264724
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.05121346 eV
energy without entropy = -219.06280977 energy(sigma->0) = -219.05507890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8427185E+00 (-0.1472397E+00)
number of electron 102.0000004 magnetization
augmentation part 10.6624763 magnetization
Broyden mixing:
rms(total) = 0.19631E+00 rms(broyden)= 0.19623E+00
rms(prec ) = 0.24875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.2757 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -11979.67052728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75181935
PAW double counting = 7896.92838305 -7948.82430477
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1394.21793529
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.20849497 eV
energy without entropy = -218.22009151 energy(sigma->0) = -218.21236048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1671136E+00 (-0.3390627E-01)
number of electron 102.0000004 magnetization
augmentation part 10.6318769 magnetization
Broyden mixing:
rms(total) = 0.71561E-01 rms(broyden)= 0.71495E-01
rms(prec ) = 0.12028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.2607 1.4863 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12009.46184002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05019652
PAW double counting = 8234.04336569 -8286.20140871
entropy T*S EENTRO = 0.01160117
eigenvalues EBANDS = -1365.29576939
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.04138132 eV
energy without entropy = -218.05298249 energy(sigma->0) = -218.04524838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3360967E-01 (-0.6106867E-02)
number of electron 102.0000004 magnetization
augmentation part 10.6274572 magnetization
Broyden mixing:
rms(total) = 0.44076E-01 rms(broyden)= 0.44063E-01
rms(prec ) = 0.87130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
2.1533 1.8604 1.0407 1.0407 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12020.84576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.25937186
PAW double counting = 8255.89606049 -8308.01414859
entropy T*S EENTRO = 0.01160144
eigenvalues EBANDS = -1354.12736196
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.00777165 eV
energy without entropy = -218.01937309 energy(sigma->0) = -218.01163880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2109486E-01 (-0.2549804E-02)
number of electron 102.0000004 magnetization
augmentation part 10.6381295 magnetization
Broyden mixing:
rms(total) = 0.27552E-01 rms(broyden)= 0.27537E-01
rms(prec ) = 0.60686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.4773 2.4773 1.2689 0.9077 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12033.64178489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.39766863
PAW double counting = 8234.40239898 -8286.45901538
entropy T*S EENTRO = 0.01160342
eigenvalues EBANDS = -1341.51002098
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.98667680 eV
energy without entropy = -217.99828022 energy(sigma->0) = -217.99054461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1007638E-01 (-0.2503927E-02)
number of electron 102.0000004 magnetization
augmentation part 10.6342271 magnetization
Broyden mixing:
rms(total) = 0.15509E-01 rms(broyden)= 0.15500E-01
rms(prec ) = 0.33364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
3.0352 2.5460 1.2817 1.2817 0.9015 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12051.44687529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.66789515
PAW double counting = 8198.82595535 -8250.68330972
entropy T*S EENTRO = 0.01162455
eigenvalues EBANDS = -1324.16436390
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.97660042 eV
energy without entropy = -217.98822497 energy(sigma->0) = -217.98047527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6601533E-02 (-0.9388459E-03)
number of electron 102.0000004 magnetization
augmentation part 10.6308732 magnetization
Broyden mixing:
rms(total) = 0.11759E-01 rms(broyden)= 0.11751E-01
rms(prec ) = 0.21221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
3.6733 2.5008 2.0682 1.4056 0.9132 0.9132 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12060.31416409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.76543603
PAW double counting = 8188.59130088 -8240.38383461
entropy T*S EENTRO = 0.01164179
eigenvalues EBANDS = -1315.46605538
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.98320195 eV
energy without entropy = -217.99484374 energy(sigma->0) = -217.98708255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1342565E-01 (-0.3367666E-03)
number of electron 102.0000004 magnetization
augmentation part 10.6325749 magnetization
Broyden mixing:
rms(total) = 0.58087E-02 rms(broyden)= 0.58050E-02
rms(prec ) = 0.11292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
4.8619 2.5469 2.3360 1.2169 1.2169 0.9718 0.9718 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12064.94721059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.77124585
PAW double counting = 8188.62008354 -8240.39322925
entropy T*S EENTRO = 0.01164110
eigenvalues EBANDS = -1310.87163168
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.99662761 eV
energy without entropy = -218.00826871 energy(sigma->0) = -218.00050797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7689775E-02 (-0.1072960E-03)
number of electron 102.0000004 magnetization
augmentation part 10.6322009 magnetization
Broyden mixing:
rms(total) = 0.40375E-02 rms(broyden)= 0.40365E-02
rms(prec ) = 0.73973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.8574 2.7190 2.2600 1.7751 1.1438 1.1438 0.9654 0.9654 0.9112 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12067.11459407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.77332528
PAW double counting = 8187.65122263 -8239.41273249
entropy T*S EENTRO = 0.01164653
eigenvalues EBANDS = -1308.72565869
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.00431738 eV
energy without entropy = -218.01596392 energy(sigma->0) = -218.00819956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8293742E-02 (-0.8740068E-04)
number of electron 102.0000004 magnetization
augmentation part 10.6323244 magnetization
Broyden mixing:
rms(total) = 0.21606E-02 rms(broyden)= 0.21592E-02
rms(prec ) = 0.41112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
6.4004 3.0012 2.2575 2.1828 1.1566 1.1566 0.9690 0.9690 0.9266 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12067.70600627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.75002566
PAW double counting = 8190.36064160 -8242.13603540
entropy T*S EENTRO = 0.01164044
eigenvalues EBANDS = -1308.10535058
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01261112 eV
energy without entropy = -218.02425157 energy(sigma->0) = -218.01649127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3381986E-02 (-0.2571585E-04)
number of electron 102.0000004 magnetization
augmentation part 10.6321531 magnetization
Broyden mixing:
rms(total) = 0.14845E-02 rms(broyden)= 0.14842E-02
rms(prec ) = 0.27124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.0552 3.4057 2.2367 2.0262 1.5998 1.3252 0.9691 0.9691 0.9137 0.9137
0.9949 0.9949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12067.97724570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74608867
PAW double counting = 8192.29820583 -8244.08159629
entropy T*S EENTRO = 0.01164130
eigenvalues EBANDS = -1307.82556034
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01599311 eV
energy without entropy = -218.02763441 energy(sigma->0) = -218.01987354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2223319E-02 (-0.1770819E-04)
number of electron 102.0000004 magnetization
augmentation part 10.6322029 magnetization
Broyden mixing:
rms(total) = 0.93753E-03 rms(broyden)= 0.93679E-03
rms(prec ) = 0.16295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
7.5041 4.0164 2.4018 2.4018 1.6605 1.2304 1.2304 0.9015 0.9015 1.0270
1.0270 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.05009371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74142893
PAW double counting = 8191.90662531 -8243.69092051
entropy T*S EENTRO = 0.01164204
eigenvalues EBANDS = -1307.74937191
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01821643 eV
energy without entropy = -218.02985846 energy(sigma->0) = -218.02209711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1026820E-02 (-0.6425287E-05)
number of electron 102.0000004 magnetization
augmentation part 10.6321085 magnetization
Broyden mixing:
rms(total) = 0.50374E-03 rms(broyden)= 0.50330E-03
rms(prec ) = 0.93307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.8863 4.3536 2.5563 2.5563 1.5132 1.5132 1.3463 1.0947 0.9000 0.9000
0.9915 0.9915 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.10174555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74155115
PAW double counting = 8191.97448575 -8243.75816101
entropy T*S EENTRO = 0.01164067
eigenvalues EBANDS = -1307.69948769
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01924325 eV
energy without entropy = -218.03088392 energy(sigma->0) = -218.02312347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4443631E-03 (-0.1835174E-05)
number of electron 102.0000004 magnetization
augmentation part 10.6320980 magnetization
Broyden mixing:
rms(total) = 0.30100E-03 rms(broyden)= 0.30092E-03
rms(prec ) = 0.56711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0807
8.0112 5.0382 2.8097 2.5131 1.9613 1.6473 1.0387 1.0387 0.9710 0.9710
1.1571 1.1571 1.0912 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.07916038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73973232
PAW double counting = 8191.23113132 -8243.01349469
entropy T*S EENTRO = 0.01164099
eigenvalues EBANDS = -1307.72201059
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01968761 eV
energy without entropy = -218.03132860 energy(sigma->0) = -218.02356794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2199782E-03 (-0.1028135E-05)
number of electron 102.0000004 magnetization
augmentation part 10.6320849 magnetization
Broyden mixing:
rms(total) = 0.19648E-03 rms(broyden)= 0.19633E-03
rms(prec ) = 0.34634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0834
8.0478 5.5206 2.9775 2.4973 2.2661 1.5085 1.3272 1.3272 1.0334 1.0334
0.9693 0.9693 1.0342 1.0342 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.09809638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74027122
PAW double counting = 8191.28750647 -8243.06938214
entropy T*S EENTRO = 0.01164141
eigenvalues EBANDS = -1307.70432161
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01990759 eV
energy without entropy = -218.03154900 energy(sigma->0) = -218.02378806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7463654E-04 (-0.2885914E-06)
number of electron 102.0000004 magnetization
augmentation part 10.6320795 magnetization
Broyden mixing:
rms(total) = 0.10506E-03 rms(broyden)= 0.10501E-03
rms(prec ) = 0.21328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1428
8.2373 5.9623 3.4757 2.6026 2.1945 1.8393 1.8393 1.2526 1.2526 1.0275
1.0275 0.9706 0.9706 0.8959 0.8959 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.11173722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74033370
PAW double counting = 8191.33609371 -8243.11819259
entropy T*S EENTRO = 0.01164129
eigenvalues EBANDS = -1307.69059455
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01998223 eV
energy without entropy = -218.03162352 energy(sigma->0) = -218.02386266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5329820E-04 (-0.3720333E-06)
number of electron 102.0000004 magnetization
augmentation part 10.6320709 magnetization
Broyden mixing:
rms(total) = 0.87976E-04 rms(broyden)= 0.87952E-04
rms(prec ) = 0.13545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1443
8.2883 6.3580 3.8931 2.5496 2.5496 2.0543 1.2805 1.2805 1.3987 1.0306
1.0306 0.9648 0.9648 1.1576 0.8987 0.8987 1.0372 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.12387880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74017913
PAW double counting = 8191.32389039 -8243.10633123
entropy T*S EENTRO = 0.01164143
eigenvalues EBANDS = -1307.67800987
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.02003552 eV
energy without entropy = -218.03167695 energy(sigma->0) = -218.02391600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1014477E-04 (-0.9505345E-07)
number of electron 102.0000004 magnetization
augmentation part 10.6320782 magnetization
Broyden mixing:
rms(total) = 0.51362E-04 rms(broyden)= 0.51327E-04
rms(prec ) = 0.88420E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1474
8.3283 6.6363 4.1383 2.7132 2.4524 2.0001 1.5164 1.5164 1.4487 1.0256
1.0256 0.9651 0.9651 1.1957 0.8965 0.8965 1.0204 1.0204 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.12742918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74012901
PAW double counting = 8191.37007455 -8243.15258211
entropy T*S EENTRO = 0.01164151
eigenvalues EBANDS = -1307.67435287
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.02004567 eV
energy without entropy = -218.03168718 energy(sigma->0) = -218.02392617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8662841E-05 (-0.5782572E-07)
number of electron 102.0000004 magnetization
augmentation part 10.6320782 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7749.27414060
-Hartree energ DENC = -12068.12919126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74007015
PAW double counting = 8191.36026798 -8243.14270952
entropy T*S EENTRO = 0.01164141
eigenvalues EBANDS = -1307.67260652
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.02005433 eV
energy without entropy = -218.03169574 energy(sigma->0) = -218.02393480
--------------------------------------------------------------------------------------------------------
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)
1-111.0069 2 -58.9401 3 -58.2497 4 -58.0561 5 -58.1184
6 -58.3388 7 -58.0299 8 -58.7805 9 -58.8406 10 -58.6349
11 -58.4614 12 -41.3809 13 -41.3302 14 -41.2387 15 -41.1364
16 -41.2727 17 -41.2382 18 -41.5782 19 -41.4332 20 -41.3211
21 -41.1804 22 -41.2410 23 -43.7544 24 -42.7827 25 -40.4713
26 -41.6087 27 -41.3900 28 -41.5025 29 -41.5118 30 -41.7670
31 -41.4098 32 -41.4670 33 -41.2368 34 -41.2276 35 -41.0929
36 -41.1759 37 -41.1295 38 -79.4286 39 -77.9033 40 -72.8378
41 -72.6216
E-fermi : -4.2837 XC(G=0): -1.3048 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7144 2.00000
2 -25.4999 2.00000
3 -25.4225 2.00000
4 -25.3897 2.00000
5 -25.3451 2.00000
6 -23.0478 2.00000
7 -22.3227 2.00000
8 -21.7561 2.00000
9 -21.3633 2.00000
10 -20.7012 2.00000
11 -18.1674 2.00000
12 -17.3042 2.00000
13 -17.1405 2.00000
14 -16.6892 2.00000
15 -15.8158 2.00000
16 -14.7077 2.00000
17 -14.3155 2.00000
18 -13.6000 2.00000
19 -13.1640 2.00000
20 -12.1905 2.00000
21 -11.5523 2.00000
22 -11.4129 2.00000
23 -11.1489 2.00000
24 -10.9399 2.00000
25 -10.6788 2.00000
26 -10.5995 2.00000
27 -10.4680 2.00000
28 -10.2385 2.00000
29 -10.0082 2.00000
30 -9.9883 2.00000
31 -9.8646 2.00000
32 -9.4733 2.00000
33 -9.1447 2.00000
34 -8.8977 2.00000
35 -8.7149 2.00000
36 -8.6361 2.00000
37 -8.5934 2.00000
38 -8.1698 2.00000
39 -7.9937 2.00000
40 -7.9184 2.00000
41 -7.8316 2.00000
42 -7.5995 2.00000
43 -7.4788 2.00000
44 -7.1830 2.00000
45 -7.0763 2.00000
46 -6.3846 2.00000
47 -6.1979 2.00000
48 -5.6347 2.00000
49 -4.9873 2.00001
50 -4.9115 2.00008
51 -4.4520 1.99991
52 -2.5587 -0.00000
53 -0.5956 -0.00000
54 -0.4326 -0.00000
55 0.0376 -0.00000
56 0.1395 -0.00000
57 0.2668 -0.00000
58 0.3350 -0.00000
59 0.4465 -0.00000
60 0.5251 -0.00000
61 0.6915 -0.00000
62 0.7904 -0.00000
63 0.8262 -0.00000
64 0.9182 -0.00000
65 0.9704 -0.00000
66 1.0688 0.00000
67 1.1871 0.00000
68 1.1922 0.00000
69 1.2745 0.00000
70 1.3196 0.00000
71 1.3480 0.00000
72 1.4233 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
-25.107 -0.023 0.014 -0.029 -0.003 7.602 0.011 -0.007
-0.023 -25.054 -0.024 -0.003 0.031 0.011 7.576 0.011
0.014 -0.024 -25.034 -0.002 0.001 -0.007 0.011 7.567
-0.029 -0.003 -0.002 -25.056 -0.017 0.014 0.002 0.001
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0.011 7.576 0.011 0.002 -0.014 -0.005 2.407 -0.005
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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 1958.12291 3347.19087 2443.95359 404.83337 -18.81312 138.04574
Hartree 3394.29553 4794.86864 3878.97039 492.95016 -15.85109 186.57370
E(xc) -403.23408 -403.65511 -403.57517 -0.72423 -0.08468 -0.23189
Local -6471.16310 -9262.10678 -7445.05915 -916.37441 32.60634 -348.84668
n-local -120.55474 -123.59997 -118.30887 -2.63499 -1.58816 -2.04790
augment 196.06286 196.40599 195.60590 0.64778 0.74390 1.62869
Kinetic 1426.88557 1426.92460 1430.17793 21.70338 1.99006 24.05979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3442761 -10.7309779 -4.9945827 0.4010603 -0.9967438 -0.8185527
in kB -3.0117497 -5.0942013 -2.3710244 0.1903910 -0.4731734 -0.3885827
external PRESSURE = -3.4923251 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
-----------------------------------------------------------------------------------------------
0.896E+02 0.114E+03 -.244E+02 -.856E+02 -.113E+03 0.218E+02 -.454E+01 -.158E+01 0.237E+01 0.485E-04 -.495E-04 -.296E-03
-.134E+02 -.769E+02 0.130E+03 0.136E+02 0.774E+02 -.131E+03 -.169E+00 -.630E+00 0.377E+00 -.111E-04 -.265E-04 -.219E-03
0.524E+02 -.270E+03 0.377E+02 -.528E+02 0.270E+03 -.370E+02 0.317E+00 -.540E+00 -.752E+00 -.262E-03 -.141E-03 -.306E-03
-.108E+03 -.226E+03 -.116E+03 0.109E+03 0.226E+03 0.117E+03 -.191E+00 -.183E+00 -.408E+00 -.288E-03 0.161E-03 -.104E-05
-.265E+03 -.571E+02 -.464E+02 0.266E+03 0.574E+02 0.467E+02 -.243E+00 -.329E+00 -.328E+00 0.105E-03 -.332E-03 -.239E-03
-.222E+03 0.214E+02 0.159E+03 0.223E+03 -.216E+02 -.159E+03 -.336E+00 0.109E+00 -.341E+00 -.238E-03 -.133E-03 -.316E-03
0.687E+02 -.657E+02 0.267E+03 -.694E+02 0.655E+02 -.267E+03 0.706E+00 0.211E+00 0.495E+00 0.151E-03 0.481E-04 0.152E-03
0.997E+02 -.461E+02 -.274E+03 -.102E+03 0.467E+02 0.276E+03 0.195E+01 -.547E+00 -.267E+01 -.298E-04 0.848E-05 0.310E-04
-.174E+03 0.162E+03 -.169E+03 0.175E+03 -.165E+03 0.170E+03 -.158E+01 0.250E+01 -.111E+01 0.732E-04 -.565E-04 0.546E-04
-.171E+03 0.159E+03 0.139E+03 0.174E+03 -.160E+03 -.140E+03 -.216E+01 0.737E+00 0.989E+00 -.263E-05 0.341E-04 0.187E-04
0.833E+02 0.248E+03 -.759E+02 -.844E+02 -.250E+03 0.776E+02 0.821E+00 0.188E+01 -.146E+01 0.223E-04 0.733E-04 0.207E-04
-.616E+01 -.865E+02 0.606E+02 0.694E+01 0.897E+02 -.646E+02 -.813E+00 -.325E+01 0.408E+01 -.243E-04 -.420E-04 -.180E-04
0.639E+02 -.739E+02 -.193E+02 -.688E+02 0.755E+02 0.215E+02 0.495E+01 -.151E+01 -.216E+01 -.919E-05 -.269E-04 -.239E-04
-.441E+02 -.903E+02 -.141E+02 0.464E+02 0.953E+02 0.141E+02 -.234E+01 -.500E+01 -.249E-01 0.309E-04 0.121E-03 0.315E-05
-.391E+01 -.384E+02 -.831E+02 0.217E+01 0.374E+02 0.883E+02 0.172E+01 0.942E+00 -.519E+01 -.686E-04 -.148E-04 0.133E-03
-.964E+02 -.336E+02 0.951E+01 0.101E+03 0.355E+02 -.106E+02 -.503E+01 -.197E+01 0.114E+01 0.129E-03 0.105E-04 -.460E-04
-.651E+02 0.265E+02 -.556E+02 0.658E+02 -.301E+02 0.597E+02 -.707E+00 0.360E+01 -.409E+01 0.284E-04 -.121E-03 0.869E-04
-.647E+02 0.599E+02 0.360E+02 0.660E+02 -.652E+02 -.366E+02 -.136E+01 0.530E+01 0.581E+00 -.290E-04 0.431E-04 -.180E-04
-.597E+02 -.318E+02 0.840E+02 0.614E+02 0.342E+02 -.885E+02 -.166E+01 -.241E+01 0.448E+01 -.412E-04 -.365E-04 0.111E-04
-.131E+02 -.503E+02 0.876E+02 0.152E+02 0.536E+02 -.912E+02 -.203E+01 -.330E+01 0.364E+01 0.175E-05 -.265E-04 0.577E-04
0.768E+02 -.370E+02 0.469E+02 -.821E+02 0.382E+02 -.464E+02 0.540E+01 -.120E+01 -.440E+00 0.627E-04 -.385E-05 0.202E-04
0.214E+01 0.427E+02 0.813E+02 -.199E+01 -.478E+02 -.834E+02 -.172E+00 0.510E+01 0.212E+01 0.214E-04 0.552E-04 0.467E-04
0.104E+03 0.994E+01 -.873E+02 -.108E+03 -.126E+02 0.935E+02 0.433E+01 0.261E+01 -.628E+01 -.444E-04 -.260E-05 0.501E-04
0.882E+02 -.551E+02 -.174E+02 -.913E+02 0.633E+02 0.235E+02 0.302E+01 -.713E+01 -.480E+01 0.460E-05 0.339E-04 0.383E-04
0.108E+02 0.518E+02 0.373E+02 -.911E+01 -.525E+02 -.369E+02 -.251E+01 0.198E+01 -.192E+00 0.317E-04 0.547E-05 0.243E-04
0.531E+02 -.622E+02 -.450E+02 -.563E+02 0.666E+02 0.439E+02 0.324E+01 -.442E+01 0.114E+01 0.580E-05 -.210E-04 0.103E-04
0.550E+02 0.456E+02 -.645E+02 -.581E+02 -.496E+02 0.660E+02 0.312E+01 0.403E+01 -.152E+01 0.237E-04 0.416E-04 -.301E-04
-.237E+02 -.246E+02 -.906E+02 0.266E+02 0.259E+02 0.948E+02 -.300E+01 -.136E+01 -.427E+01 -.216E-04 -.690E-05 -.500E-04
-.660E+02 0.765E+01 -.755E+02 0.693E+02 -.646E+01 0.796E+02 -.331E+01 -.122E+01 -.412E+01 -.327E-04 -.248E-04 -.592E-04
-.768E+02 0.424E+02 0.102E+02 0.801E+02 -.436E+02 -.145E+02 -.325E+01 0.115E+01 0.428E+01 -.326E-04 0.145E-04 0.715E-04
0.575E+01 0.806E+02 -.513E+02 -.828E+01 -.851E+02 0.526E+02 0.262E+01 0.449E+01 -.130E+01 0.496E-04 0.691E-04 -.164E-04
-.508E+02 -.531E+01 0.667E+02 0.527E+02 0.928E+01 -.698E+02 -.188E+01 -.411E+01 0.313E+01 0.946E-05 0.131E-04 -.757E-05
-.736E+02 0.498E+02 -.212E+02 0.769E+02 -.510E+02 0.244E+02 -.352E+01 0.142E+01 -.351E+01 0.622E-05 0.668E-05 0.359E-05
-.166E+02 0.732E+02 0.603E+02 0.160E+02 -.769E+02 -.631E+02 0.497E+00 0.410E+01 0.305E+01 0.155E-04 0.182E-05 -.951E-05
0.231E+02 0.858E+02 0.281E+02 -.237E+02 -.893E+02 -.307E+02 0.796E+00 0.412E+01 0.281E+01 0.113E-05 -.105E-05 -.248E-05
0.758E+02 0.346E+02 -.376E+02 -.808E+02 -.333E+02 0.398E+02 0.503E+01 -.134E+01 -.207E+01 -.269E-04 0.177E-04 0.238E-04
-.253E+02 0.636E+02 -.571E+02 0.283E+02 -.649E+02 0.607E+02 -.311E+01 0.163E+01 -.387E+01 0.117E-04 0.925E-05 0.197E-04
0.421E+03 -.237E+03 -.626E+02 -.419E+03 0.261E+03 0.345E+02 -.153E+01 -.247E+02 0.281E+02 -.101E-03 0.654E-04 0.809E-04
0.319E+03 0.112E+03 0.232E+03 -.329E+03 -.132E+03 -.262E+03 0.105E+02 0.179E+02 0.287E+02 0.930E-04 0.793E-04 0.149E-03
-.918E+02 -.385E+02 -.231E+03 0.994E+02 0.543E+02 0.222E+03 -.758E+01 -.159E+02 0.949E+01 0.839E-04 -.229E-03 0.255E-03
0.318E+02 0.150E+03 0.892E+02 -.442E+02 -.134E+03 -.966E+02 0.128E+02 -.162E+02 0.761E+01 0.601E-04 0.622E-04 -.218E-04
-----------------------------------------------------------------------------------------------
-.878E+01 0.351E+02 -.576E+02 0.192E-12 0.284E-13 0.199E-12 0.878E+01 -.351E+02 0.576E+02 -.193E-03 -.321E-03 -.319E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.80134 7.58931 8.17594 -0.536604 -0.615971 -0.230953
8.76391 9.03394 6.75006 -0.014803 -0.122984 0.004266
8.74202 10.45618 7.33274 -0.097368 -0.061739 -0.011146
9.91557 10.53195 8.32442 0.002432 0.007099 0.020228
10.90690 9.41894 7.88755 0.033425 -0.004631 -0.010888
10.26652 8.75650 6.65414 0.066488 -0.036230 -0.087742
7.99516 8.88180 5.44813 -0.035801 0.008242 -0.170293
7.67003 7.82080 11.24801 0.011715 0.037099 -0.036402
9.43178 6.40079 10.40071 0.023839 -0.004264 0.037452
9.05981 4.79931 6.54832 -0.007170 -0.070105 -0.039952
7.30034 4.04033 7.94745 -0.281827 -0.187682 0.232733
8.92490 11.12973 6.46709 -0.028316 -0.046707 0.102343
7.77379 10.74972 7.76058 -0.029135 0.008545 0.020310
10.38084 11.52719 8.32038 -0.003876 0.017396 0.010303
9.56845 10.34272 9.35018 -0.019360 0.013287 0.022489
11.90536 9.81442 7.65360 0.003818 -0.007791 0.008518
11.03946 8.68875 8.70052 -0.005898 -0.006415 -0.005658
10.52592 7.69377 6.54615 0.040366 -0.009673 -0.055907
10.60485 9.26466 5.72983 0.090055 -0.035365 0.003220
8.43107 9.57423 4.70199 -0.014184 -0.023789 0.001014
6.92732 9.13150 5.55164 0.076761 -0.032751 0.027172
8.05230 7.86213 5.03796 -0.022114 0.040516 -0.003164
5.51667 8.23599 9.22870 0.030884 -0.027281 -0.048663
5.35947 7.06010 6.85227 -0.134911 1.109239 1.235562
6.56846 5.72841 6.55401 -0.782063 1.234222 0.244490
7.02916 8.68353 11.01396 0.000496 -0.000125 0.019926
7.02065 6.97314 11.55618 0.046359 0.008899 0.007423
8.29226 8.09346 12.12398 -0.056789 -0.024373 -0.030224
10.10157 6.65290 11.24497 -0.010210 -0.031246 0.011213
10.06869 6.18411 9.52696 -0.015983 -0.026917 0.044253
8.88485 5.47275 10.66928 0.094407 -0.008005 0.013401
9.44109 5.63085 5.93142 0.090167 -0.141313 0.063693
9.82323 4.50292 7.31460 -0.168933 0.221935 -0.302214
8.94068 3.89892 5.88294 -0.075000 0.441165 0.265103
7.13820 3.12510 7.30311 0.151857 0.623737 0.152922
6.31897 4.30553 8.36749 -0.004678 -0.107086 0.122488
7.97633 3.70532 8.77133 -0.082665 0.233016 -0.198709
6.01995 8.57013 8.46340 0.297840 -0.271921 -0.057216
5.64210 6.32765 6.33170 0.990336 -2.013029 -1.529389
8.54467 7.52222 10.12379 0.016268 -0.131835 -0.113238
7.77755 5.17213 7.15451 0.360173 0.044833 0.261241
-----------------------------------------------------------------------------------
total drift: -0.004233 0.007017 -0.012584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -218.0200543320 eV
energy without entropy= -218.0316957432 energy(sigma->0) = -218.02393480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.862 10.000 11.850
2 0.673 1.391 0.030 2.094
3 0.673 1.478 0.030 2.181
4 0.668 1.482 0.029 2.179
5 0.668 1.480 0.029 2.177
6 0.673 1.481 0.030 2.185
7 0.673 1.501 0.026 2.200
8 0.669 1.476 0.035 2.180
9 0.670 1.475 0.035 2.180
10 0.669 1.459 0.033 2.162
11 0.670 1.464 0.034 2.167
12 0.163 0.002 0.000 0.166
13 0.165 0.002 0.000 0.167
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.169
18 0.166 0.002 0.000 0.169
19 0.165 0.002 0.000 0.167
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.166
22 0.164 0.002 0.000 0.166
23 0.156 0.006 0.000 0.162
24 0.164 0.007 0.001 0.171
25 0.116 0.005 0.000 0.121
26 0.166 0.002 0.000 0.168
27 0.165 0.002 0.000 0.167
28 0.164 0.002 0.000 0.166
29 0.165 0.002 0.000 0.167
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.168
33 0.163 0.002 0.000 0.165
34 0.160 0.002 0.000 0.162
35 0.159 0.002 0.000 0.161
36 0.166 0.002 0.000 0.168
37 0.163 0.002 0.000 0.165
38 1.260 2.856 0.009 4.126
39 1.242 2.926 0.011 4.179
40 0.972 2.122 0.021 3.114
41 0.990 2.065 0.021 3.076
--------------------------------------------------
tot 16.38 25.58 10.38 52.34
total amount of memory used by VASP MPI-rank0 240721. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5249. 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): 179.303
User time (sec): 162.594
System time (sec): 16.709
Elapsed time (sec): 180.591
Maximum memory used (kb): 814384.
Average memory used (kb): N/A
Minor page faults: 275935
Major page faults: 0
Voluntary context switches: 5513