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 2024.02.22 22:47:10
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-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 102
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.001 -0.001 8*0 -0.019 -0.028 -0.001 8*0 -0.001 2*0 -0.001 16*0
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 0.75 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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 N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.467 0.592 0.488- 11 2.00 13 2.08 12 2.16 2 2.20
2 0.331 0.647 0.495- 40 1.10 9 1.52 10 1.52 1 2.20
3 0.519 0.744 0.360- 14 1.09 16 1.11 15 1.11 13 1.45
4 0.553 0.600 0.303- 18 1.12 19 1.12 17 1.13 13 1.47
5 0.570 0.680 0.643- 20 1.09 22 1.11 21 1.11 12 1.46
6 0.509 0.539 0.686- 24 1.10 25 1.12 23 1.12 12 1.48
7 0.555 0.413 0.477- 28 1.10 27 1.11 26 1.12 11 1.44
8 0.408 0.414 0.416- 30 1.11 31 1.13 29 1.13 11 1.45
9 0.281 0.596 0.567- 33 1.10 34 1.10 32 1.10 2 1.52
10 0.279 0.650 0.408- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.471 0.460 0.473- 7 1.44 8 1.45 1 2.00
12 0.542 0.593 0.611- 5 1.46 6 1.48 1 2.16
13 0.538 0.652 0.385- 3 1.45 4 1.47 1 2.08
14 0.506 0.782 0.421- 3 1.09
15 0.461 0.751 0.315- 3 1.11
16 0.577 0.775 0.327- 3 1.11
17 0.498 0.608 0.252- 4 1.13
18 0.563 0.526 0.309- 4 1.12
19 0.615 0.622 0.267- 4 1.12
20 0.590 0.717 0.584- 5 1.09
21 0.629 0.677 0.688- 5 1.11
22 0.518 0.719 0.680- 5 1.11
23 0.566 0.520 0.732- 6 1.12
24 0.484 0.476 0.659- 6 1.10
25 0.456 0.570 0.729- 6 1.12
26 0.595 0.412 0.413- 7 1.12
27 0.545 0.341 0.494- 7 1.11
28 0.599 0.441 0.528- 7 1.10
29 0.435 0.400 0.347- 8 1.13
30 0.343 0.448 0.405- 8 1.11
31 0.386 0.346 0.441- 8 1.13
32 0.215 0.627 0.576- 9 1.10
33 0.316 0.598 0.631- 9 1.10
34 0.271 0.526 0.549- 9 1.10
35 0.266 0.583 0.382- 10 1.10
36 0.315 0.688 0.357- 10 1.10
37 0.214 0.683 0.419- 10 1.11
38 0.650 0.657 0.445- 41 1.04
39 0.716 0.621 0.522- 41 0.95
40 0.343 0.715 0.518- 2 1.10
41 0.716 0.654 0.468- 39 0.95 38 1.04
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.467188670 0.591953010 0.488392490
0.331201840 0.646513010 0.495249670
0.518954450 0.743666070 0.360478010
0.552701410 0.599838580 0.303152970
0.570294590 0.680436320 0.643121010
0.509082740 0.538886730 0.686437510
0.554722790 0.412707010 0.476628940
0.407993560 0.413554570 0.415985620
0.280631080 0.596148410 0.567212520
0.279432380 0.650254310 0.408083340
0.471146920 0.459535470 0.473262170
0.542482920 0.593081410 0.611337440
0.537739730 0.651890070 0.385176320
0.505596420 0.781853830 0.421166410
0.460957810 0.751456710 0.314776300
0.577051470 0.774688200 0.327321440
0.497831310 0.608050400 0.252303580
0.562572180 0.526300480 0.308738010
0.614511630 0.622232720 0.267429900
0.590451620 0.716927020 0.583554530
0.629414560 0.677394630 0.687942800
0.518160090 0.718575390 0.679673530
0.565525620 0.519698540 0.731769200
0.483594890 0.475914290 0.658515100
0.455817740 0.569873730 0.728856580
0.594709130 0.412036080 0.413419120
0.545400860 0.341029560 0.493953820
0.598606310 0.440711690 0.528278890
0.434752980 0.400027230 0.347111200
0.343161530 0.447714210 0.405064230
0.386317870 0.346067330 0.440809740
0.214516570 0.626831170 0.576495930
0.316187940 0.597800320 0.631152040
0.270856840 0.525736080 0.549078100
0.266343090 0.583105710 0.381759840
0.315058730 0.688402950 0.356821070
0.214209970 0.683063270 0.418650560
0.650243430 0.656683220 0.444942930
0.716426060 0.620693610 0.521893250
0.342787050 0.715172140 0.518095210
0.715609740 0.653758180 0.467872800
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 9 3 27 1
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 = 2 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 = 102; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 14.00 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 5.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.75 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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-06 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 = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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
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 23
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)
0.46718867 0.59195301 0.48839249
0.33120184 0.64651301 0.49524967
0.51895445 0.74366607 0.36047801
0.55270141 0.59983858 0.30315297
0.57029459 0.68043632 0.64312101
0.50908274 0.53888673 0.68643751
0.55472279 0.41270701 0.47662894
0.40799356 0.41355457 0.41598562
0.28063108 0.59614841 0.56721252
0.27943238 0.65025431 0.40808334
0.47114692 0.45953547 0.47326217
0.54248292 0.59308141 0.61133744
0.53773973 0.65189007 0.38517632
0.50559642 0.78185383 0.42116641
0.46095781 0.75145671 0.31477630
0.57705147 0.77468820 0.32732144
0.49783131 0.60805040 0.25230358
0.56257218 0.52630048 0.30873801
0.61451163 0.62223272 0.26742990
0.59045162 0.71692702 0.58355453
0.62941456 0.67739463 0.68794280
0.51816009 0.71857539 0.67967353
0.56552562 0.51969854 0.73176920
0.48359489 0.47591429 0.65851510
0.45581774 0.56987373 0.72885658
0.59470913 0.41203608 0.41341912
0.54540086 0.34102956 0.49395382
0.59860631 0.44071169 0.52827889
0.43475298 0.40002723 0.34711120
0.34316153 0.44771421 0.40506423
0.38631787 0.34606733 0.44080974
0.21451657 0.62683117 0.57649593
0.31618794 0.59780032 0.63115204
0.27085684 0.52573608 0.54907810
0.26634309 0.58310571 0.38175984
0.31505873 0.68840295 0.35682107
0.21420997 0.68306327 0.41865056
0.65024343 0.65668322 0.44494293
0.71642606 0.62069361 0.52189325
0.34278705 0.71517214 0.51809521
0.71560974 0.65375818 0.46787280
position of ions in cartesian coordinates (Angst):
7.00783005 8.87929515 7.32588735
4.96802760 9.69769515 7.42874505
7.78431675 11.15499105 5.40717015
8.29052115 8.99757870 4.54729455
8.55441885 10.20654480 9.64681515
7.63624110 8.08330095 10.29656265
8.32084185 6.19060515 7.14943410
6.11990340 6.20331855 6.23978430
4.20946620 8.94222615 8.50818780
4.19148570 9.75381465 6.12125010
7.06720380 6.89303205 7.09893255
8.13724380 8.89622115 9.17006160
8.06609595 9.77835105 5.77764480
7.58394630 11.72780745 6.31749615
6.91436715 11.27185065 4.72164450
8.65577205 11.62032300 4.90982160
7.46746965 9.12075600 3.78455370
8.43858270 7.89450720 4.63107015
9.21767445 9.33349080 4.01144850
8.85677430 10.75390530 8.75331795
9.44121840 10.16091945 10.31914200
7.77240135 10.77863085 10.19510295
8.48288430 7.79547810 10.97653800
7.25392335 7.13871435 9.87772650
6.83726610 8.54810595 10.93284870
8.92063695 6.18054120 6.20128680
8.18101290 5.11544340 7.40930730
8.97909465 6.61067535 7.92418335
6.52129470 6.00040845 5.20666800
5.14742295 6.71571315 6.07596345
5.79476805 5.19100995 6.61214610
3.21774855 9.40246755 8.64743895
4.74281910 8.96700480 9.46728060
4.06285260 7.88604120 8.23617150
3.99514635 8.74658565 5.72639760
4.72588095 10.32604425 5.35231605
3.21314955 10.24594905 6.27975840
9.75365145 9.85024830 6.67414395
10.74639090 9.31040415 7.82839875
5.14180575 10.72758210 7.77142815
10.73414610 9.80637270 7.01809200
--------------------------------------------------------------------------------------------------------
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 319264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. 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 98.0000000 magnetization -0.0500000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2762
Maximum index for augmentation-charges 2173 (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 : 378
total energy-change (2. order) : 0.6311487E+03 (-0.2744623E+04)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11018.40234398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.58447845
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.00048937
eigenvalues EBANDS = -801.12382556
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.14868622 eV
energy without entropy = 631.14917559 energy(sigma->0) = 631.14884934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.6340594E+03 (-0.6041786E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11018.40234398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.58447845
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00612755
eigenvalues EBANDS = -1435.18979604
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.91066734 eV
energy without entropy = -2.91679489 energy(sigma->0) = -2.91270985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2166132E+03 (-0.2151499E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11018.40234398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.58447845
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01051009
eigenvalues EBANDS = -1651.80738941
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.52387817 eV
energy without entropy = -219.53438826 energy(sigma->0) = -219.52738153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1861431E+02 (-0.1854044E+02)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11018.40234398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.58447845
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02484098
eigenvalues EBANDS = -1670.43602977
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.13818764 eV
energy without entropy = -238.16302862 energy(sigma->0) = -238.14646797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.5902611E+00 (-0.5896224E+00)
number of electron 98.0000033 magnetization -0.0464239
augmentation part 10.9192600 magnetization -0.0172495
Broyden mixing:
rms(total) = 0.25468E+01 rms(broyden)= 0.25448E+01
rms(prec ) = 0.30089E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11018.40234398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.58447845
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02472792
eigenvalues EBANDS = -1671.02617784
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.72844878 eV
energy without entropy = -238.75317669 energy(sigma->0) = -238.73669142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.2100561E+02 (-0.4342330E+01)
number of electron 98.0000027 magnetization -0.0462776
augmentation part 10.3926777 magnetization -0.0055880
Broyden mixing:
rms(total) = 0.12505E+01 rms(broyden)= 0.12501E+01
rms(prec ) = 0.14024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
1.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11198.36179839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.77164451
PAW double counting = 5092.42083048 -5139.92628776
entropy T*S EENTRO = 0.02573064
eigenvalues EBANDS = -1480.71083163
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.72283438 eV
energy without entropy = -217.74856502 energy(sigma->0) = -217.73141126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.2747213E+01 (-0.1074660E+01)
number of electron 98.0000027 magnetization -0.0625412
augmentation part 10.2282006 magnetization 0.0102385
Broyden mixing:
rms(total) = 0.67589E+00 rms(broyden)= 0.67569E+00
rms(prec ) = 0.73713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
1.3387 2.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11297.65217655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51849035
PAW double counting = 6706.97349544 -6756.89687063
entropy T*S EENTRO = 0.02677942
eigenvalues EBANDS = -1382.00321716
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.97562137 eV
energy without entropy = -215.00240079 energy(sigma->0) = -214.98454784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.7833425E+00 (-0.1485402E+00)
number of electron 98.0000027 magnetization -0.0547315
augmentation part 10.2413130 magnetization -0.0329038
Broyden mixing:
rms(total) = 0.14828E+00 rms(broyden)= 0.14815E+00
rms(prec ) = 0.20829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.2867 0.9787 1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11345.54989953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34094252
PAW double counting = 7918.27832022 -7970.94413428
entropy T*S EENTRO = 0.02386198
eigenvalues EBANDS = -1333.39924756
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.19227889 eV
energy without entropy = -214.21614087 energy(sigma->0) = -214.20023289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.1219193E+00 (-0.4463788E-01)
number of electron 98.0000027 magnetization -0.0384503
augmentation part 10.2185050 magnetization -0.0552697
Broyden mixing:
rms(total) = 0.68879E-01 rms(broyden)= 0.68703E-01
rms(prec ) = 0.11610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.2780 1.1904 1.1401 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11369.87937428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38915551
PAW double counting = 8140.75034199 -8193.40574494
entropy T*S EENTRO = 0.02195116
eigenvalues EBANDS = -1310.00456680
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.07035959 eV
energy without entropy = -214.09231075 energy(sigma->0) = -214.07767664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2404779E-01 (-0.5724745E-02)
number of electron 98.0000027 magnetization -0.0161978
augmentation part 10.2138426 magnetization -0.0293163
Broyden mixing:
rms(total) = 0.48387E-01 rms(broyden)= 0.48367E-01
rms(prec ) = 0.89855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
2.1913 1.6178 0.9492 0.9492 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11379.10555400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56638607
PAW double counting = 8138.67823263 -8191.23409591
entropy T*S EENTRO = 0.02575549
eigenvalues EBANDS = -1301.03491384
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04631180 eV
energy without entropy = -214.07206728 energy(sigma->0) = -214.05489696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) : 0.1822532E-01 (-0.6911592E-02)
number of electron 98.0000027 magnetization -0.0045331
augmentation part 10.2165710 magnetization -0.0103016
Broyden mixing:
rms(total) = 0.55346E-01 rms(broyden)= 0.55221E-01
rms(prec ) = 0.86955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.0312 2.0312 1.0345 1.0345 0.6417 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11390.88365293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70911264
PAW double counting = 8109.35317094 -8161.82679014
entropy T*S EENTRO = 0.02521509
eigenvalues EBANDS = -1289.46301985
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.02808648 eV
energy without entropy = -214.05330157 energy(sigma->0) = -214.03649151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1021499E-01 (-0.5930912E-02)
number of electron 98.0000027 magnetization 0.0106990
augmentation part 10.2167178 magnetization -0.0013650
Broyden mixing:
rms(total) = 0.24227E-01 rms(broyden)= 0.24042E-01
rms(prec ) = 0.51459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.3747 2.3747 1.1494 1.1494 0.8371 0.6318 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11398.51162851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82313034
PAW double counting = 8095.09513761 -8147.50954985
entropy T*S EENTRO = 0.02556483
eigenvalues EBANDS = -1281.99840369
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.01787149 eV
energy without entropy = -214.04343633 energy(sigma->0) = -214.02639310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.3395215E-02 (-0.1322143E-02)
number of electron 98.0000027 magnetization 0.0229851
augmentation part 10.2165386 magnetization 0.0046121
Broyden mixing:
rms(total) = 0.14399E-01 rms(broyden)= 0.14394E-01
rms(prec ) = 0.32167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.8237 2.6342 1.1797 1.1797 0.9019 0.9019 0.6279 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11409.77808737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99824982
PAW double counting = 8079.72558892 -8132.06117902
entropy T*S EENTRO = 0.02516125
eigenvalues EBANDS = -1270.98208764
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.01447628 eV
energy without entropy = -214.03963753 energy(sigma->0) = -214.02286336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.3021992E-02 (-0.9043843E-03)
number of electron 98.0000027 magnetization 0.0327839
augmentation part 10.2152412 magnetization -0.0003750
Broyden mixing:
rms(total) = 0.12856E-01 rms(broyden)= 0.12822E-01
rms(prec ) = 0.21936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
3.3634 2.5109 1.2764 1.2764 1.0843 1.0843 0.6227 0.6227 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11418.77971966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10477277
PAW double counting = 8064.47084998 -8116.73132383
entropy T*S EENTRO = 0.02509623
eigenvalues EBANDS = -1262.16505152
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.01749827 eV
energy without entropy = -214.04259450 energy(sigma->0) = -214.02586368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9186735E-02 (-0.4457139E-03)
number of electron 98.0000027 magnetization 0.0445901
augmentation part 10.2148404 magnetization -0.0186749
Broyden mixing:
rms(total) = 0.13502E-01 rms(broyden)= 0.13417E-01
rms(prec ) = 0.18342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
3.5322 2.5241 1.5158 1.5158 1.0927 1.0927 0.6420 0.6420 0.6377 0.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11422.65413713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11772684
PAW double counting = 8062.24898204 -8114.48564802
entropy T*S EENTRO = 0.02597576
eigenvalues EBANDS = -1258.33746226
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.02668501 eV
energy without entropy = -214.05266076 energy(sigma->0) = -214.03534359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.6382830E-02 (-0.1752546E-03)
number of electron 98.0000027 magnetization 0.0644184
augmentation part 10.2149686 magnetization -0.0273535
Broyden mixing:
rms(total) = 0.13580E-01 rms(broyden)= 0.13500E-01
rms(prec ) = 0.16924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
3.5265 2.5271 1.5219 1.5219 1.1006 1.1006 0.6443 0.6443 0.6420 0.3987
0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11424.31258861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11400488
PAW double counting = 8063.75827042 -8115.99308044
entropy T*S EENTRO = 0.02683813
eigenvalues EBANDS = -1256.68438997
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.03306784 eV
energy without entropy = -214.05990596 energy(sigma->0) = -214.04201388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3700209E-02 (-0.1852773E-03)
number of electron 98.0000027 magnetization 0.0979296
augmentation part 10.2153460 magnetization -0.0147006
Broyden mixing:
rms(total) = 0.10057E-01 rms(broyden)= 0.99745E-02
rms(prec ) = 0.13207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
4.2650 2.5262 2.4640 2.4640 1.1614 1.1614 1.0351 1.0351 0.8229 0.6152
0.6152 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11425.03972557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10634223
PAW double counting = 8065.41942839 -8117.65771097
entropy T*S EENTRO = 0.02783111
eigenvalues EBANDS = -1255.95081100
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.03676805 eV
energy without entropy = -214.06459916 energy(sigma->0) = -214.04604508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2325428E-02 (-0.2388782E-03)
number of electron 98.0000027 magnetization 0.0927444
augmentation part 10.2151069 magnetization -0.0183054
Broyden mixing:
rms(total) = 0.11262E-01 rms(broyden)= 0.11247E-01
rms(prec ) = 0.11829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
5.0653 2.5944 2.2787 1.3679 1.3679 1.1949 1.1949 1.0169 1.0169 0.6269
0.6269 0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.12356123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10708274
PAW double counting = 8066.73842358 -8118.97783389
entropy T*S EENTRO = 0.02748222
eigenvalues EBANDS = -1254.86856465
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.03909347 eV
energy without entropy = -214.06657569 energy(sigma->0) = -214.04825421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2179415E-02 (-0.7500649E-04)
number of electron 98.0000027 magnetization 0.1014444
augmentation part 10.2149344 magnetization -0.0078292
Broyden mixing:
rms(total) = 0.77396E-02 rms(broyden)= 0.77226E-02
rms(prec ) = 0.91012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
5.1190 2.6297 2.2863 1.3872 1.3872 1.1935 1.1935 1.0396 1.0396 0.6314
0.6314 0.6456 0.6456 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.23579692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10854009
PAW double counting = 8066.75235699 -8118.99147769
entropy T*S EENTRO = 0.02730315
eigenvalues EBANDS = -1254.76007628
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04127289 eV
energy without entropy = -214.06857604 energy(sigma->0) = -214.05037394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.2778885E-02 (-0.4454911E-04)
number of electron 98.0000027 magnetization 0.1122872
augmentation part 10.2149588 magnetization 0.0013196
Broyden mixing:
rms(total) = 0.81243E-02 rms(broyden)= 0.81131E-02
rms(prec ) = 0.10002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
5.5989 2.7905 2.3100 1.3715 1.3715 1.1975 1.1975 1.1905 1.1905 0.6502
0.6502 0.6712 0.6031 0.6153 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.35366959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10312567
PAW double counting = 8067.57474871 -8119.81774982
entropy T*S EENTRO = 0.02725803
eigenvalues EBANDS = -1254.63564253
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04405177 eV
energy without entropy = -214.07130980 energy(sigma->0) = -214.05313778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2793526E-02 (-0.4692235E-04)
number of electron 98.0000027 magnetization 0.1204334
augmentation part 10.2150338 magnetization 0.0051191
Broyden mixing:
rms(total) = 0.42007E-02 rms(broyden)= 0.41972E-02
rms(prec ) = 0.55482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
6.6410 3.1326 2.2326 2.2326 1.1500 1.1500 1.2866 1.0294 0.9628 0.9628
0.8097 0.8097 0.6172 0.6172 0.6395 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.46742011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09701690
PAW double counting = 8068.41699162 -8120.66363736
entropy T*S EENTRO = 0.02745654
eigenvalues EBANDS = -1254.51513066
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04684530 eV
energy without entropy = -214.07430184 energy(sigma->0) = -214.05599748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.1239060E-02 (-0.2865610E-04)
number of electron 98.0000027 magnetization 0.1260832
augmentation part 10.2149785 magnetization 0.0084980
Broyden mixing:
rms(total) = 0.24772E-02 rms(broyden)= 0.24550E-02
rms(prec ) = 0.28472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
6.9316 3.2073 2.2002 2.2002 1.1490 1.1490 1.3486 0.9824 0.9824 1.1297
1.0088 1.0088 0.6110 0.6110 0.6802 0.6364 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.51412950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09444865
PAW double counting = 8068.56998193 -8120.81741063
entropy T*S EENTRO = 0.02769641
eigenvalues EBANDS = -1254.46654898
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04808436 eV
energy without entropy = -214.07578077 energy(sigma->0) = -214.05731650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1315976E-02 (-0.1396431E-04)
number of electron 98.0000027 magnetization 0.1307667
augmentation part 10.2149482 magnetization 0.0140720
Broyden mixing:
rms(total) = 0.18940E-02 rms(broyden)= 0.18786E-02
rms(prec ) = 0.24231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
7.2402 3.4373 2.2389 2.2389 1.2088 1.2088 1.5464 1.3422 0.9872 0.9872
0.9690 0.9690 0.7497 0.7497 0.6109 0.6109 0.6254 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.52563562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09288030
PAW double counting = 8068.09616785 -8120.34350368
entropy T*S EENTRO = 0.02771831
eigenvalues EBANDS = -1254.45490526
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.04940034 eV
energy without entropy = -214.07711864 energy(sigma->0) = -214.05863977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1401866E-02 (-0.1126107E-04)
number of electron 98.0000027 magnetization 0.1322515
augmentation part 10.2149069 magnetization 0.0163495
Broyden mixing:
rms(total) = 0.10970E-02 rms(broyden)= 0.10949E-02
rms(prec ) = 0.14349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
7.4750 3.8568 2.3935 2.3935 1.2090 1.2090 1.5010 1.5010 0.9387 0.9387
1.0481 1.0481 0.9608 0.6111 0.6111 0.7348 0.6325 0.6325 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.51960481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09109637
PAW double counting = 8067.92679654 -8120.17402103
entropy T*S EENTRO = 0.02765771
eigenvalues EBANDS = -1254.46060474
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.05080220 eV
energy without entropy = -214.07845991 energy(sigma->0) = -214.06002144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.5528936E-03 (-0.3813671E-05)
number of electron 98.0000027 magnetization 0.1329319
augmentation part 10.2148826 magnetization 0.0169268
Broyden mixing:
rms(total) = 0.49560E-03 rms(broyden)= 0.49209E-03
rms(prec ) = 0.71009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
7.7266 4.4745 2.4918 2.4918 1.7396 1.2118 1.2118 1.3951 1.1003 1.1003
1.0646 1.0646 0.9108 0.7813 0.7813 0.6125 0.6125 0.6333 0.6333 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.52118498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09039013
PAW double counting = 8067.93508510 -8120.18257122
entropy T*S EENTRO = 0.02763394
eigenvalues EBANDS = -1254.45858583
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.05135510 eV
energy without entropy = -214.07898903 energy(sigma->0) = -214.06056641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2465104E-03 (-0.1653103E-05)
number of electron 98.0000027 magnetization 0.1325619
augmentation part 10.2148856 magnetization 0.0162330
Broyden mixing:
rms(total) = 0.47276E-03 rms(broyden)= 0.47259E-03
rms(prec ) = 0.63973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
7.8583 4.9199 2.5302 2.5302 1.9235 1.2063 1.2063 1.2932 1.2932 1.2068
0.9851 0.9851 0.9087 0.9087 0.9252 0.6112 0.6112 0.6668 0.6668 0.6284
0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.53168634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09012114
PAW double counting = 8067.87929612 -8120.12653748
entropy T*S EENTRO = 0.02765506
eigenvalues EBANDS = -1254.44832786
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.05160161 eV
energy without entropy = -214.07925666 energy(sigma->0) = -214.06081996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7541172E-04 (-0.6581431E-06)
number of electron 98.0000027 magnetization 0.1325619
augmentation part 10.2148856 magnetization 0.0162330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7381.04790746
-Hartree energ DENC = -11426.54327818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09010236
PAW double counting = 8067.85133105 -8120.09850768
entropy T*S EENTRO = 0.02764166
eigenvalues EBANDS = -1254.43684400
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.05167702 eV
energy without entropy = -214.07931868 energy(sigma->0) = -214.06089090
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.7089 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7083 2 -58.5793 3 -58.6786 4 -58.6119 5 -58.4025
6 -58.4561 7 -58.3966 8 -58.6512 9 -58.1649 10 -58.2115
11 -72.5015 12 -72.4190 13 -72.6684 14 -41.6481 15 -41.2605
16 -41.2755 17 -41.0118 18 -41.3142 19 -40.9960 20 -41.3271
21 -41.0767 22 -41.0691 23 -41.0431 24 -41.1697 25 -41.0765
26 -40.8536 27 -41.0131 28 -41.1285 29 -40.9749 30 -41.4798
31 -41.0359 32 -41.3922 33 -41.4935 34 -41.4313 35 -41.4942
36 -41.5054 37 -41.4196 38 -41.8291 39 -43.3140 40 -41.6609
41 -78.7913
E-fermi : -4.1475 XC(G=0): -1.2835 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3928 1.00000
2 -25.2813 1.00000
3 -25.1905 1.00000
4 -25.1604 1.00000
5 -25.0789 1.00000
6 -23.3132 1.00000
7 -21.7262 1.00000
8 -21.4451 1.00000
9 -21.2320 1.00000
10 -19.2489 1.00000
11 -16.8200 1.00000
12 -16.7802 1.00000
13 -16.7012 1.00000
14 -16.6655 1.00000
15 -14.9199 1.00000
16 -14.4079 1.00000
17 -14.1745 1.00000
18 -13.8938 1.00000
19 -12.2126 1.00000
20 -11.5362 1.00000
21 -11.0742 1.00000
22 -10.8518 1.00000
23 -10.6855 1.00000
24 -10.6301 1.00000
25 -10.3832 1.00000
26 -10.3454 1.00000
27 -10.2790 1.00000
28 -10.1578 1.00000
29 -10.1276 1.00000
30 -10.0094 1.00000
31 -9.6240 1.00000
32 -9.0955 1.00000
33 -8.8849 1.00000
34 -8.7575 1.00000
35 -8.7366 1.00000
36 -8.6066 1.00000
37 -8.2901 1.00000
38 -8.2362 1.00000
39 -8.0889 1.00000
40 -7.9880 1.00000
41 -7.9614 1.00000
42 -7.6137 1.00000
43 -7.2653 1.00000
44 -6.9858 1.00000
45 -6.4153 1.00000
46 -5.5384 1.00000
47 -4.8754 1.00000
48 -4.4094 1.03447
49 -4.3607 1.03070
50 -1.1506 -0.00000
51 -0.4683 -0.00000
52 -0.0920 -0.00000
53 0.0820 -0.00000
54 0.0909 -0.00000
55 0.3199 -0.00000
56 0.3934 -0.00000
57 0.5483 -0.00000
58 0.6760 -0.00000
59 0.6986 -0.00000
60 0.7754 -0.00000
61 0.8222 -0.00000
62 0.9083 -0.00000
63 1.0712 -0.00000
64 1.1562 -0.00000
65 1.1714 -0.00000
66 1.2220 0.00000
67 1.2575 0.00000
68 1.3108 0.00000
69 1.3767 0.00000
70 1.3812 0.00000
71 1.4130 0.00000
72 1.5560 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3920 1.00000
2 -25.2808 1.00000
3 -25.1900 1.00000
4 -25.1601 1.00000
5 -25.0792 1.00000
6 -23.3122 1.00000
7 -21.7117 1.00000
8 -21.4334 1.00000
9 -21.1884 1.00000
10 -19.2470 1.00000
11 -16.8189 1.00000
12 -16.7769 1.00000
13 -16.6987 1.00000
14 -16.6608 1.00000
15 -14.9137 1.00000
16 -14.4011 1.00000
17 -14.1505 1.00000
18 -13.8894 1.00000
19 -12.2073 1.00000
20 -11.5354 1.00000
21 -11.0717 1.00000
22 -10.8462 1.00000
23 -10.6788 1.00000
24 -10.6232 1.00000
25 -10.3746 1.00000
26 -10.3406 1.00000
27 -10.2590 1.00000
28 -10.1443 1.00000
29 -10.1177 1.00000
30 -9.9954 1.00000
31 -9.6223 1.00000
32 -9.0944 1.00000
33 -8.8831 1.00000
34 -8.7454 1.00000
35 -8.7334 1.00000
36 -8.6001 1.00000
37 -8.2886 1.00000
38 -8.2346 1.00000
39 -8.0881 1.00000
40 -7.9859 1.00000
41 -7.9566 1.00000
42 -7.6109 1.00000
43 -7.2618 1.00000
44 -6.9653 1.00000
45 -6.4075 1.00000
46 -5.5377 1.00000
47 -4.8401 1.00001
48 -4.3504 1.02654
49 -4.2624 0.90828
50 -1.1360 -0.00000
51 -0.4588 -0.00000
52 -0.0808 -0.00000
53 0.0912 -0.00000
54 0.1047 -0.00000
55 0.3349 -0.00000
56 0.4124 -0.00000
57 0.5483 -0.00000
58 0.6788 -0.00000
59 0.7128 -0.00000
60 0.7254 -0.00000
61 0.8305 -0.00000
62 0.9148 -0.00000
63 1.0722 -0.00000
64 1.1600 -0.00000
65 1.1741 -0.00000
66 1.2262 0.00000
67 1.2470 0.00000
68 1.3125 0.00000
69 1.3449 0.00000
70 1.3733 0.00000
71 1.4014 0.00000
72 1.5422 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.836 -0.011 0.040 -0.022 -0.003 7.462 0.005 -0.019
-0.011 -24.817 -0.012 -0.025 0.014 0.005 7.452 0.006
0.040 -0.012 -24.814 0.003 0.005 -0.019 0.006 7.451
-0.022 -0.025 0.003 -24.823 0.001 0.011 0.012 -0.001
-0.003 0.014 0.005 0.001 -24.825 0.001 -0.007 -0.002
7.462 0.005 -0.019 0.011 0.001 2.465 -0.002 0.007
0.005 7.452 0.006 0.012 -0.007 -0.002 2.467 -0.002
-0.019 0.006 7.451 -0.001 -0.002 0.007 -0.002 2.466
0.011 0.012 -0.001 7.455 -0.000 -0.003 -0.005 -0.001
0.001 -0.007 -0.002 -0.000 7.457 -0.000 0.003 0.001
-0.002 -0.000 -0.001 -0.000 -0.001 0.005 0.005 -0.005
0.006 0.002 0.001 0.001 0.002 -0.009 -0.008 0.008
0.008 0.001 -0.001 -0.000 -0.002 -0.001 -0.001 0.001
-0.000 0.003 0.002 0.009 0.000 0.000 -0.004 -0.004
0.003 -0.000 -0.004 0.001 0.008 -0.005 0.000 -0.002
0.013 0.001 -0.001 -0.000 -0.002 -0.001 -0.001 0.001
-0.000 0.005 0.003 0.014 0.000 0.001 -0.007 -0.006
0.005 -0.000 -0.006 0.002 0.012 -0.008 0.001 -0.004
pseudopotential strength for first ion, spin component: 2
-24.836 -0.011 0.040 -0.022 -0.003 7.462 0.005 -0.019
-0.011 -24.816 -0.012 -0.025 0.014 0.005 7.452 0.006
0.040 -0.012 -24.813 0.003 0.005 -0.019 0.006 7.451
-0.022 -0.025 0.003 -24.823 0.001 0.011 0.012 -0.001
-0.003 0.014 0.005 0.001 -24.825 0.001 -0.007 -0.002
7.462 0.005 -0.019 0.011 0.001 2.465 -0.002 0.007
0.005 7.452 0.006 0.012 -0.007 -0.002 2.467 -0.002
-0.019 0.006 7.451 -0.001 -0.002 0.007 -0.002 2.466
0.011 0.012 -0.001 7.455 -0.000 -0.003 -0.005 -0.001
0.001 -0.007 -0.002 -0.000 7.457 -0.000 0.003 0.001
-0.002 -0.000 -0.001 -0.000 -0.001 0.005 0.005 -0.005
0.006 0.002 0.001 0.001 0.002 -0.009 -0.008 0.008
0.008 0.001 -0.001 -0.000 -0.002 -0.001 -0.001 0.001
-0.000 0.003 0.002 0.009 0.000 0.000 -0.004 -0.004
0.003 -0.000 -0.004 0.001 0.008 -0.005 0.000 -0.002
0.013 0.001 -0.001 -0.000 -0.002 -0.001 -0.001 0.001
-0.000 0.004 0.003 0.014 0.000 0.001 -0.007 -0.006
0.005 -0.000 -0.006 0.002 0.012 -0.008 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 0.000 0.000 -0.000 0.014 -0.003 0.004 -0.002 -0.002 -0.003 -0.004 -0.059 -0.030 0.085 0.037
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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 12.14920 12.14920 12.14920
Ewald 2860.74053 1938.97953 2581.32151 198.84278 -245.60545 124.30729
Hartree 4269.33221 3263.30727 3893.93860 181.63143 -197.93212 67.43209
E(xc) -383.66963 -383.41881 -383.39961 -0.00369 -0.10943 0.30370
Local -8200.35361 -6255.39371 -7534.57239 -377.90001 438.01004 -179.47741
n-local -112.29635 -105.67604 -110.11754 -1.37465 -0.52777 0.85104
augment 191.85837 191.52831 192.18276 0.35184 0.43721 -0.45703
Kinetic 1354.82868 1336.49765 1339.80741 -0.48336 4.95998 -15.25479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4105950 -2.0266023 -8.6900550 1.0643364 -0.7675378 -2.2951010
in kB -3.5179518 -0.9620670 -4.1253360 0.5052609 -0.3643649 -1.0895286
external PRESSURE = -2.8684516 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.00783 8.87930 7.32589 0.009098 0.316703 0.788516
4.96803 9.69770 7.42875 -0.022802 0.082141 0.144851
7.78432 11.15499 5.40717 -0.105501 0.202704 0.217620
8.29052 8.99758 4.54729 0.212190 -0.303419 -0.957712
8.55442 10.20654 9.64682 0.125885 0.109353 -0.288479
7.63624 8.08330 10.29656 0.258531 -0.460467 -0.457260
8.32084 6.19061 7.14943 0.857662 -0.531141 0.135380
6.11990 6.20332 6.23978 -0.594141 -0.608242 -0.790844
4.20947 8.94223 8.50819 -0.028180 -0.026502 0.118200
4.19149 9.75381 6.12125 0.132462 -0.017021 -0.137187
7.06720 6.89303 7.09893 -0.659827 -1.092879 -0.452954
8.13724 8.89622 9.17006 -0.566867 0.072068 0.417973
8.06610 9.77835 5.77764 0.636025 -0.510434 -0.663087
7.58395 11.72781 6.31750 -0.070525 0.307454 0.097684
6.91437 11.27185 4.72164 0.069945 -0.077200 0.073183
8.65577 11.62032 4.90982 0.012165 -0.052606 0.004529
7.46747 9.12076 3.78455 0.209612 0.046876 0.499563
8.43858 7.89451 4.63107 -0.201378 0.510898 0.635285
9.21767 9.33349 4.01145 -0.308117 0.116152 0.389583
8.85677 10.75391 8.75332 0.226918 0.615410 -0.000852
9.44122 10.16092 10.31914 -0.172535 -0.191749 -0.110742
7.77240 10.77863 10.19510 -0.011439 -0.058358 -0.070251
8.48288 7.79548 10.97654 -0.297808 0.324458 -0.281631
7.25392 7.13871 9.87773 -0.149276 -0.019638 0.172109
6.83727 8.54811 10.93285 0.273087 0.021023 -0.319818
8.92064 6.18054 6.20129 -0.309189 0.117004 0.085371
8.18101 5.11544 7.40931 -0.165478 0.231610 0.002625
8.97909 6.61068 7.92418 -0.021223 0.108241 0.020296
6.52129 6.00041 5.20667 -0.046581 0.154052 0.362872
5.14742 6.71571 6.07596 0.416682 0.294799 0.241314
5.79477 5.19101 6.61215 0.493007 0.419749 0.191818
3.21775 9.40247 8.64744 -0.087558 -0.070794 0.097359
4.74282 8.96700 9.46728 -0.067361 -0.021010 0.131581
4.06285 7.88604 8.23617 -0.067643 -0.010692 0.023467
3.99515 8.74659 5.72640 -0.050956 -0.000131 -0.070513
4.72588 10.32604 5.35232 -0.003880 0.009741 -0.120155
3.21315 10.24595 6.27976 0.060059 -0.056628 0.012526
9.75365 9.85025 6.67414 1.427324 -0.360981 0.532528
10.74639 9.31040 7.82840 -0.302899 -0.638408 0.926657
5.14181 10.72758 7.77143 0.038810 0.126652 0.071678
10.73415 9.80637 7.01809 -1.148298 0.921210 -1.673084
-----------------------------------------------------------------------------------
total drift: -0.012043 -0.014531 -0.005285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.0516770174 eV
energy without entropy= -214.0793186787 energy(sigma->0) = -214.06089090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.928 1.046 10.055 12.030
2 0.665 1.432 0.026 2.123
3 0.671 1.477 0.036 2.184
4 0.664 1.451 0.033 2.147
5 0.671 1.477 0.036 2.183
6 0.668 1.456 0.033 2.156
7 0.668 1.477 0.036 2.181
8 0.665 1.457 0.035 2.157
9 0.672 1.502 0.027 2.201
10 0.672 1.499 0.027 2.197
11 0.953 2.174 0.022 3.149
12 0.972 2.097 0.021 3.090
13 0.960 2.138 0.020 3.118
14 0.168 0.002 0.000 0.170
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.169 0.002 0.000 0.171
21 0.164 0.002 0.000 0.166
22 0.165 0.002 0.000 0.167
23 0.161 0.002 0.000 0.163
24 0.165 0.002 0.000 0.168
25 0.162 0.002 0.000 0.164
26 0.163 0.002 0.000 0.165
27 0.164 0.002 0.000 0.166
28 0.165 0.002 0.000 0.168
29 0.162 0.002 0.000 0.164
30 0.164 0.002 0.000 0.166
31 0.162 0.002 0.000 0.163
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.168
34 0.165 0.002 0.000 0.167
35 0.166 0.002 0.000 0.168
36 0.166 0.002 0.000 0.168
37 0.163 0.002 0.000 0.165
38 0.135 0.005 0.000 0.140
39 0.164 0.006 0.000 0.171
40 0.166 0.002 0.000 0.169
41 1.248 2.926 0.014 4.187
--------------------------------------------------
tot 15.48 23.67 10.42 49.57
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.001 0.001 -0.001
2 0.000 0.002 -0.000 0.002
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.001 0.000 -0.000
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 0.001 0.016 -0.000 0.017
12 0.002 0.039 -0.000 0.041
13 0.000 0.002 -0.000 0.002
14 -0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 -0.000 0.000
18 -0.000 0.000 -0.000 -0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.001 -0.000 0.000 0.001
22 0.001 -0.000 0.000 0.001
23 0.001 -0.000 0.000 0.001
24 0.000 0.000 0.000 0.000
25 0.001 -0.000 -0.000 0.001
26 0.001 -0.000 0.000 0.001
27 0.000 0.000 0.000 0.000
28 0.000 0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 -0.000 0.000 0.000 -0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 0.000 0.000 0.000 0.000
36 0.000 0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 0.000 0.000 -0.000
39 -0.000 0.000 0.000 -0.000
40 -0.000 0.000 0.000 0.000
41 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.01 0.06 0.00 0.07
total amount of memory used by VASP MPI-rank0 319264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 372.937
User time (sec): 338.836
System time (sec): 34.102
Elapsed time (sec): 373.700
Maximum memory used (kb): 962688.
Average memory used (kb): N/A
Minor page faults: 325899
Major page faults: 0
Voluntary context switches: 9020