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 22:47:15
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 0.469 0.602 0.479- 11 1.92 13 1.97 2 2.13
2 0.338 0.659 0.488- 40 1.10 9 1.51 10 1.52 1 2.13
3 0.512 0.739 0.333- 14 1.08 16 1.10 15 1.11 13 1.43
4 0.553 0.587 0.286- 19 1.06 18 1.08 17 1.08 13 1.67
5 0.572 0.671 0.665- 20 1.08 21 1.09 22 1.10 12 1.47
6 0.507 0.524 0.697- 24 1.11 23 1.12 25 1.17 12 1.48
7 0.563 0.422 0.477- 28 1.08 26 1.11 27 1.12 11 1.48
8 0.404 0.416 0.421- 30 1.05 31 1.08 29 1.08 11 1.68
9 0.294 0.615 0.567- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.280 0.656 0.406- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.480 0.475 0.479- 7 1.48 8 1.68 1 1.92
12 0.553 0.582 0.631- 5 1.47 6 1.48
13 0.523 0.653 0.371- 3 1.43 4 1.67 1 1.97
14 0.491 0.779 0.390- 3 1.08
15 0.459 0.741 0.281- 3 1.11
16 0.573 0.768 0.305- 3 1.10
17 0.511 0.610 0.231- 4 1.08
18 0.547 0.515 0.283- 4 1.08
19 0.619 0.600 0.266- 4 1.06
20 0.584 0.703 0.602- 5 1.08
21 0.633 0.672 0.705- 5 1.09
22 0.517 0.703 0.703- 5 1.10
23 0.557 0.490 0.741- 6 1.12
24 0.477 0.472 0.655- 6 1.11
25 0.451 0.557 0.741- 6 1.17
26 0.608 0.436 0.419- 7 1.11
27 0.552 0.349 0.476- 7 1.12
28 0.599 0.438 0.537- 7 1.08
29 0.442 0.388 0.365- 8 1.08
30 0.350 0.451 0.393- 8 1.05
31 0.374 0.361 0.455- 8 1.08
32 0.229 0.648 0.578- 9 1.10
33 0.336 0.620 0.626- 9 1.10
34 0.283 0.543 0.554- 9 1.10
35 0.264 0.587 0.387- 10 1.10
36 0.312 0.690 0.349- 10 1.10
37 0.216 0.692 0.420- 10 1.11
38 0.635 0.662 0.462- 41 0.95
39 0.692 0.588 0.590-
40 0.352 0.729 0.504- 2 1.10
41 0.697 0.667 0.455- 38 0.95
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)
0.468659110 0.602205350 0.479281290
0.338493430 0.658953040 0.488093280
0.511768490 0.739448710 0.333472250
0.552503980 0.587071170 0.285824550
0.571832600 0.671387760 0.665226090
0.506821250 0.524415820 0.697084310
0.563176080 0.422421730 0.476583340
0.404315970 0.416230780 0.420582770
0.293813190 0.614571340 0.566666040
0.279816120 0.656411340 0.405702910
0.479598380 0.474555720 0.478902390
0.553459830 0.581586270 0.631412450
0.522702930 0.652538980 0.370633780
0.491347810 0.779202590 0.390004780
0.458897600 0.740592560 0.281306220
0.573291300 0.767718960 0.304951870
0.511446640 0.610040510 0.231052000
0.547444310 0.515445430 0.283240600
0.619460600 0.599532590 0.266173740
0.584175900 0.702873220 0.601604200
0.632866140 0.672493230 0.705231290
0.517018950 0.702800750 0.702646050
0.557149330 0.490127020 0.740694860
0.476801070 0.471518490 0.655461500
0.451451820 0.556606610 0.741260500
0.607779360 0.436347160 0.419124990
0.552470690 0.348819430 0.475511410
0.599247100 0.437578760 0.537003090
0.441640970 0.388478190 0.365244890
0.350398030 0.450677110 0.392712180
0.374245660 0.360957220 0.454896570
0.229457440 0.647724090 0.577890070
0.335554410 0.620420150 0.626405650
0.282676380 0.543113990 0.553835460
0.264126370 0.587229610 0.387091860
0.311796870 0.689776290 0.349085330
0.216359530 0.691799960 0.419533450
0.634694100 0.661936720 0.461509730
0.691828440 0.588418620 0.590353480
0.352336460 0.728854320 0.504106140
0.697321840 0.667382050 0.454566790
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)
0.46865911 0.60220535 0.47928129
0.33849343 0.65895304 0.48809328
0.51176849 0.73944871 0.33347225
0.55250398 0.58707117 0.28582455
0.57183260 0.67138776 0.66522609
0.50682125 0.52441582 0.69708431
0.56317608 0.42242173 0.47658334
0.40431597 0.41623078 0.42058277
0.29381319 0.61457134 0.56666604
0.27981612 0.65641134 0.40570291
0.47959838 0.47455572 0.47890239
0.55345983 0.58158627 0.63141245
0.52270293 0.65253898 0.37063378
0.49134781 0.77920259 0.39000478
0.45889760 0.74059256 0.28130622
0.57329130 0.76771896 0.30495187
0.51144664 0.61004051 0.23105200
0.54744431 0.51544543 0.28324060
0.61946060 0.59953259 0.26617374
0.58417590 0.70287322 0.60160420
0.63286614 0.67249323 0.70523129
0.51701895 0.70280075 0.70264605
0.55714933 0.49012702 0.74069486
0.47680107 0.47151849 0.65546150
0.45145182 0.55660661 0.74126050
0.60777936 0.43634716 0.41912499
0.55247069 0.34881943 0.47551141
0.59924710 0.43757876 0.53700309
0.44164097 0.38847819 0.36524489
0.35039803 0.45067711 0.39271218
0.37424566 0.36095722 0.45489657
0.22945744 0.64772409 0.57789007
0.33555441 0.62042015 0.62640565
0.28267638 0.54311399 0.55383546
0.26412637 0.58722961 0.38709186
0.31179687 0.68977629 0.34908533
0.21635953 0.69179996 0.41953345
0.63469410 0.66193672 0.46150973
0.69182844 0.58841862 0.59035348
0.35233646 0.72885432 0.50410614
0.69732184 0.66738205 0.45456679
position of ions in cartesian coordinates (Angst):
7.02988665 9.03308025 7.18921935
5.07740145 9.88429560 7.32139920
7.67652735 11.09173065 5.00208375
8.28755970 8.80606755 4.28736825
8.57748900 10.07081640 9.97839135
7.60231875 7.86623730 10.45626465
8.44764120 6.33632595 7.14875010
6.06473955 6.24346170 6.30874155
4.40719785 9.21857010 8.49999060
4.19724180 9.84617010 6.08554365
7.19397570 7.11833580 7.18353585
8.30189745 8.72379405 9.47118675
7.84054395 9.78808470 5.55950670
7.37021715 11.68803885 5.85007170
6.88346400 11.10888840 4.21959330
8.59936950 11.51578440 4.57427805
7.67169960 9.15060765 3.46578000
8.21166465 7.73168145 4.24860900
9.29190900 8.99298885 3.99260610
8.76263850 10.54309830 9.02406300
9.49299210 10.08739845 10.57846935
7.75528425 10.54201125 10.53969075
8.35723995 7.35190530 11.11042290
7.15201605 7.07277735 9.83192250
6.77177730 8.34909915 11.11890750
9.11669040 6.54520740 6.28687485
8.28706035 5.23229145 7.13267115
8.98870650 6.56368140 8.05504635
6.62461455 5.82717285 5.47867335
5.25597045 6.76015665 5.89068270
5.61368490 5.41435830 6.82344855
3.44186160 9.71586135 8.66835105
5.03331615 9.30630225 9.39608475
4.24014570 8.14670985 8.30753190
3.96189555 8.80844415 5.80637790
4.67695305 10.34664435 5.23627995
3.24539295 10.37699940 6.29300175
9.52041150 9.92905080 6.92264595
10.37742660 8.82627930 8.85530220
5.28504690 10.93281480 7.56159210
10.45982760 10.01073075 6.81850185
--------------------------------------------------------------------------------------------------------
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 319267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. 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 2768
Maximum index for augmentation-charges 2175 (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 : 396
total energy-change (2. order) : 0.5560783E+03 (-0.2812069E+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 = 7156.58944666
-Hartree energ DENC = -10807.05847233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.07594111
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.02882479
eigenvalues EBANDS = -861.54279028
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 556.07825959 eV
energy without entropy = 556.10708438 energy(sigma->0) = 556.08786785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5779953E+03 (-0.5531699E+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 = 7156.58944666
-Hartree energ DENC = -10807.05847233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.07594111
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01474348
eigenvalues EBANDS = -1439.58162987
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.91701173 eV
energy without entropy = -21.93175521 energy(sigma->0) = -21.92192622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1924665E+03 (-0.1895756E+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 = 7156.58944666
-Hartree energ DENC = -10807.05847233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.07594111
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01463003
eigenvalues EBANDS = -1632.04797744
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.38347275 eV
energy without entropy = -214.39810278 energy(sigma->0) = -214.38834942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.1722711E+02 (-0.1711567E+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 = 7156.58944666
-Hartree energ DENC = -10807.05847233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.07594111
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01191421
eigenvalues EBANDS = -1649.27237546
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.61058659 eV
energy without entropy = -231.62250080 energy(sigma->0) = -231.61455799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.5539081E+00 (-0.5533237E+00)
number of electron 98.0000021 magnetization -0.0441542
augmentation part 10.8947318 magnetization -0.0219543
Broyden mixing:
rms(total) = 0.26525E+01 rms(broyden)= 0.26503E+01
rms(prec ) = 0.31516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -10807.05847233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.07594111
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01201631
eigenvalues EBANDS = -1649.82638563
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.16449466 eV
energy without entropy = -232.17651097 energy(sigma->0) = -232.16850009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.2103625E+02 (-0.7224796E+01)
number of electron 98.0000020 magnetization -0.0353166
augmentation part 10.0462328 magnetization -0.0357183
Broyden mixing:
rms(total) = 0.16977E+01 rms(broyden)= 0.16940E+01
rms(prec ) = 0.19340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -10991.19625278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502542
PAW double counting = 5085.61126013 -5133.32501475
entropy T*S EENTRO = 0.04593832
eigenvalues EBANDS = -1455.45862043
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.12824712 eV
energy without entropy = -211.17418545 energy(sigma->0) = -211.14355990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1650395E+01 (-0.5190246E+01)
number of electron 98.0000014 magnetization -0.0272764
augmentation part 10.2925554 magnetization -0.0213157
Broyden mixing:
rms(total) = 0.11195E+01 rms(broyden)= 0.11157E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
1.4133 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11028.67618101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82064373
PAW double counting = 5993.63435986 -6042.80886147
entropy T*S EENTRO = 0.02421800
eigenvalues EBANDS = -1417.07144812
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.47785204 eV
energy without entropy = -209.50207004 energy(sigma->0) = -209.48592470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.2487829E+01 (-0.7084543E+00)
number of electron 98.0000018 magnetization -0.0194173
augmentation part 10.1773260 magnetization -0.0186539
Broyden mixing:
rms(total) = 0.56243E+00 rms(broyden)= 0.56185E+00
rms(prec ) = 0.65044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
1.8282 0.8088 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11082.67223598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23720876
PAW double counting = 6962.41978868 -7013.57288096
entropy T*S EENTRO = 0.02589234
eigenvalues EBANDS = -1362.02721309
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.99002329 eV
energy without entropy = -207.01591563 energy(sigma->0) = -206.99865407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.4987914E+00 (-0.2273753E+00)
number of electron 98.0000015 magnetization -0.0116840
augmentation part 10.0553578 magnetization -0.0101844
Broyden mixing:
rms(total) = 0.30256E+00 rms(broyden)= 0.30196E+00
rms(prec ) = 0.36064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.2037 1.4054 0.5572 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11120.94350470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24546732
PAW double counting = 7613.07049499 -7665.32153409
entropy T*S EENTRO = 0.01190297
eigenvalues EBANDS = -1324.15347533
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.49123187 eV
energy without entropy = -206.50313484 energy(sigma->0) = -206.49519953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.2306134E+00 (-0.6226364E-01)
number of electron 98.0000017 magnetization -0.0096007
augmentation part 10.0679596 magnetization -0.0056932
Broyden mixing:
rms(total) = 0.15555E+00 rms(broyden)= 0.15522E+00
rms(prec ) = 0.20395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.2480 1.3790 0.9688 0.5770 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11143.95874573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24587743
PAW double counting = 8015.41545638 -8068.58285898
entropy T*S EENTRO = 0.01195178
eigenvalues EBANDS = -1300.99171632
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.26061848 eV
energy without entropy = -206.27257025 energy(sigma->0) = -206.26460240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.4073006E-01 (-0.4497362E-01)
number of electron 98.0000016 magnetization -0.0101188
augmentation part 10.1099191 magnetization -0.0001080
Broyden mixing:
rms(total) = 0.90906E-01 rms(broyden)= 0.89943E-01
rms(prec ) = 0.13607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
2.1389 1.4430 1.2181 0.6505 0.6505 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11154.17778337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43588640
PAW double counting = 8019.21287639 -8072.31827279
entropy T*S EENTRO = 0.01401468
eigenvalues EBANDS = -1290.98602670
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.21988841 eV
energy without entropy = -206.23390309 energy(sigma->0) = -206.22455997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.2563293E-01 (-0.1399627E-01)
number of electron 98.0000017 magnetization -0.0179491
augmentation part 10.0801732 magnetization 0.0109946
Broyden mixing:
rms(total) = 0.56804E-01 rms(broyden)= 0.56331E-01
rms(prec ) = 0.88030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
1.9792 1.9792 1.0589 1.0589 0.6165 0.6165 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11165.73252211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62806356
PAW double counting = 7987.57066391 -8040.56491521
entropy T*S EENTRO = 0.01203730
eigenvalues EBANDS = -1279.70699992
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.19425549 eV
energy without entropy = -206.20629279 energy(sigma->0) = -206.19826792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1416361E-01 (-0.2348164E-02)
number of electron 98.0000016 magnetization -0.0386916
augmentation part 10.0835527 magnetization 0.0160649
Broyden mixing:
rms(total) = 0.37538E-01 rms(broyden)= 0.37398E-01
rms(prec ) = 0.58421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.0355 2.0355 1.0939 1.0939 1.0608 0.5511 0.6359 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11176.87545174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76798554
PAW double counting = 7965.23441081 -8018.17962553
entropy T*S EENTRO = 0.01301231
eigenvalues EBANDS = -1268.73984023
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.18009187 eV
energy without entropy = -206.19310418 energy(sigma->0) = -206.18442931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.5753117E-02 (-0.2305001E-02)
number of electron 98.0000016 magnetization -0.0387809
augmentation part 10.0913701 magnetization -0.0305772
Broyden mixing:
rms(total) = 0.48469E-01 rms(broyden)= 0.48304E-01
rms(prec ) = 0.55096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.4285 2.4285 1.1578 1.1578 0.6887 0.6887 0.5927 0.5927 0.5085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11186.80979339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89879679
PAW double counting = 7953.92514506 -8006.81074212
entropy T*S EENTRO = 0.00918489
eigenvalues EBANDS = -1258.98634696
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.17433875 eV
energy without entropy = -206.18352364 energy(sigma->0) = -206.17740038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.7189288E-02 (-0.4591145E-03)
number of electron 98.0000016 magnetization -0.0496803
augmentation part 10.0898002 magnetization -0.0181234
Broyden mixing:
rms(total) = 0.18561E-01 rms(broyden)= 0.18504E-01
rms(prec ) = 0.29166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.3635 2.3635 1.3112 1.3112 0.8908 0.8908 0.6190 0.6190 0.5381 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11189.00633889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92052725
PAW double counting = 7950.83825631 -8003.70881384
entropy T*S EENTRO = 0.01163559
eigenvalues EBANDS = -1256.83621143
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.18152804 eV
energy without entropy = -206.19316364 energy(sigma->0) = -206.18540657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.1489807E-01 (-0.2219338E-02)
number of electron 98.0000017 magnetization -0.0517394
augmentation part 10.0876601 magnetization -0.0196313
Broyden mixing:
rms(total) = 0.25696E-01 rms(broyden)= 0.25387E-01
rms(prec ) = 0.30039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.4717 2.4717 1.2499 1.3745 1.3745 0.8310 0.8310 0.6237 0.6237 0.5401
0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11193.95897596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95154693
PAW double counting = 7948.88013708 -8001.70861975
entropy T*S EENTRO = 0.01237761
eigenvalues EBANDS = -1251.97230900
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.19642612 eV
energy without entropy = -206.20880373 energy(sigma->0) = -206.20055199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.6946009E-02 (-0.1256558E-02)
number of electron 98.0000016 magnetization -0.0543325
augmentation part 10.0878214 magnetization -0.0291949
Broyden mixing:
rms(total) = 0.33347E-01 rms(broyden)= 0.33100E-01
rms(prec ) = 0.35269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.4342 2.8478 2.5855 1.9261 1.3191 0.9291 0.9291 0.6316 0.6316 0.6064
0.5637 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11195.57849102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95498203
PAW double counting = 7946.63000291 -7999.43921153
entropy T*S EENTRO = 0.01235375
eigenvalues EBANDS = -1250.38242523
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.20337213 eV
energy without entropy = -206.21572588 energy(sigma->0) = -206.20749004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4680524E-02 (-0.1122059E-02)
number of electron 98.0000016 magnetization -0.0590919
augmentation part 10.0879850 magnetization -0.0237275
Broyden mixing:
rms(total) = 0.29367E-01 rms(broyden)= 0.29277E-01
rms(prec ) = 0.31641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
3.1819 3.9473 2.5732 2.1734 1.0814 1.0814 1.0951 0.6479 0.6479 0.6394
0.6394 0.5480 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11195.85493405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96438946
PAW double counting = 7945.71719108 -7998.51549679
entropy T*S EENTRO = 0.01258899
eigenvalues EBANDS = -1250.12184727
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.19869160 eV
energy without entropy = -206.21128060 energy(sigma->0) = -206.20288793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.4143204E-02 (-0.3219568E-02)
number of electron 98.0000016 magnetization -0.0609056
augmentation part 10.0878570 magnetization -0.0078530
Broyden mixing:
rms(total) = 0.20608E-01 rms(broyden)= 0.19735E-01
rms(prec ) = 0.22859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
4.4076 3.0746 2.5968 2.0760 1.1827 1.1287 1.1287 0.7757 0.7757 0.6301
0.6301 0.5496 0.5496 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11196.63002799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97051812
PAW double counting = 7943.60235110 -7996.38195443
entropy T*S EENTRO = 0.01295717
eigenvalues EBANDS = -1249.36780935
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.19454840 eV
energy without entropy = -206.20750557 energy(sigma->0) = -206.19886746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.1181985E-01 (-0.2593734E-03)
number of electron 98.0000016 magnetization -0.0643659
augmentation part 10.0892535 magnetization -0.0159926
Broyden mixing:
rms(total) = 0.97684E-02 rms(broyden)= 0.96322E-02
rms(prec ) = 0.12501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
4.9802 3.0898 2.6224 1.9251 1.9251 1.1781 1.1781 0.8361 0.8361 0.7966
0.6299 0.6299 0.6215 0.5553 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11197.67979453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95270619
PAW double counting = 7944.08733982 -7996.87878037
entropy T*S EENTRO = 0.01256816
eigenvalues EBANDS = -1248.29982448
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.20636824 eV
energy without entropy = -206.21893640 energy(sigma->0) = -206.21055763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.8395586E-02 (-0.7230639E-03)
number of electron 98.0000016 magnetization -0.0646793
augmentation part 10.0887030 magnetization -0.0159700
Broyden mixing:
rms(total) = 0.76007E-02 rms(broyden)= 0.71420E-02
rms(prec ) = 0.87905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
5.6858 3.1237 2.7432 2.0715 2.0715 1.1558 1.1558 0.8435 0.8435 0.9189
0.6280 0.6280 0.7373 0.6290 0.5567 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11198.87668651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94388009
PAW double counting = 7947.85016358 -8000.66112509
entropy T*S EENTRO = 0.01226310
eigenvalues EBANDS = -1247.08267597
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.21476383 eV
energy without entropy = -206.22702693 energy(sigma->0) = -206.21885153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4404333E-02 (-0.1099709E-03)
number of electron 98.0000016 magnetization -0.0637415
augmentation part 10.0894902 magnetization -0.0102009
Broyden mixing:
rms(total) = 0.46793E-02 rms(broyden)= 0.44763E-02
rms(prec ) = 0.58147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
6.4207 3.1149 3.0000 2.2511 1.8660 1.3828 1.1533 1.1533 0.8840 0.8840
0.6285 0.6285 0.7226 0.7226 0.4444 0.5583 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.24526884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93913597
PAW double counting = 7949.14388779 -8001.95643919
entropy T*S EENTRO = 0.01247534
eigenvalues EBANDS = -1246.71237620
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.21916816 eV
energy without entropy = -206.23164350 energy(sigma->0) = -206.22332661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3118828E-02 (-0.6600777E-04)
number of electron 98.0000016 magnetization -0.0629180
augmentation part 10.0891897 magnetization -0.0099703
Broyden mixing:
rms(total) = 0.20291E-02 rms(broyden)= 0.20045E-02
rms(prec ) = 0.31618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
7.0246 3.1104 3.4239 2.2314 2.2314 1.3518 1.3518 1.0747 1.0747 0.9766
0.8025 0.8025 0.6279 0.6279 0.4444 0.5570 0.6631 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.43381771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93620257
PAW double counting = 7949.24443076 -8002.05735209
entropy T*S EENTRO = 0.01253449
eigenvalues EBANDS = -1246.52370198
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22228699 eV
energy without entropy = -206.23482148 energy(sigma->0) = -206.22646516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.2093724E-02 (-0.2687539E-04)
number of electron 98.0000016 magnetization -0.0622994
augmentation part 10.0886548 magnetization -0.0089486
Broyden mixing:
rms(total) = 0.19390E-02 rms(broyden)= 0.19239E-02
rms(prec ) = 0.26018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
7.4107 3.1120 3.8866 2.3880 2.3880 1.3866 1.3866 1.1137 1.1137 0.9048
0.9048 0.8000 0.8000 0.6278 0.6278 0.4444 0.5569 0.6862 0.6098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.53367008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93379777
PAW double counting = 7949.27369998 -8002.08794708
entropy T*S EENTRO = 0.01256252
eigenvalues EBANDS = -1246.42224080
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22438072 eV
energy without entropy = -206.23694324 energy(sigma->0) = -206.22856822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.1018012E-02 (-0.1691179E-04)
number of electron 98.0000016 magnetization -0.0620655
augmentation part 10.0890404 magnetization -0.0077989
Broyden mixing:
rms(total) = 0.98518E-03 rms(broyden)= 0.93877E-03
rms(prec ) = 0.14051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
7.6294 4.2520 3.1131 2.4490 2.4490 1.3860 1.3860 1.2530 1.2530 0.9922
0.9922 0.7976 0.7976 0.7926 0.6272 0.6272 0.4444 0.5565 0.6173 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.53744224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93178106
PAW double counting = 7949.01564381 -8001.82977826
entropy T*S EENTRO = 0.01258017
eigenvalues EBANDS = -1246.41760024
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22539873 eV
energy without entropy = -206.23797890 energy(sigma->0) = -206.22959212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.5526749E-03 (-0.5943343E-05)
number of electron 98.0000016 magnetization -0.0619270
augmentation part 10.0888354 magnetization -0.0072825
Broyden mixing:
rms(total) = 0.53785E-03 rms(broyden)= 0.50588E-03
rms(prec ) = 0.75287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
7.8221 4.8053 3.1128 2.5541 2.5541 1.9956 1.3444 1.3444 1.2421 1.0303
1.0303 0.8171 0.8171 0.7831 0.7831 0.6275 0.6275 0.4444 0.5561 0.6141
0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.56930707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93194800
PAW double counting = 7948.69189117 -8001.50486946
entropy T*S EENTRO = 0.01259580
eigenvalues EBANDS = -1246.38762682
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22595140 eV
energy without entropy = -206.23854720 energy(sigma->0) = -206.23015000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2711490E-03 (-0.2606689E-05)
number of electron 98.0000016 magnetization -0.0618868
augmentation part 10.0887459 magnetization -0.0075962
Broyden mixing:
rms(total) = 0.53180E-03 rms(broyden)= 0.52789E-03
rms(prec ) = 0.70924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
7.9738 5.2642 3.1126 2.7628 2.5758 2.0716 1.3402 1.3402 1.2383 1.0952
1.0952 0.9333 0.9333 0.7933 0.7933 0.6273 0.6273 0.4444 0.5566 0.6529
0.6529 0.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.58384565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93196841
PAW double counting = 7948.54938195 -8001.36186447
entropy T*S EENTRO = 0.01258775
eigenvalues EBANDS = -1246.37386752
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22622255 eV
energy without entropy = -206.23881031 energy(sigma->0) = -206.23041847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1226416E-03 (-0.2084784E-05)
number of electron 98.0000016 magnetization -0.0619534
augmentation part 10.0888992 magnetization -0.0080233
Broyden mixing:
rms(total) = 0.40621E-03 rms(broyden)= 0.38892E-03
rms(prec ) = 0.52205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
8.0500 5.6234 3.1126 3.0572 2.5618 2.0649 1.6228 1.3678 1.3678 1.0211
1.0211 1.0683 1.0683 0.8016 0.8016 0.8078 0.4444 0.6272 0.6272 0.5566
0.6085 0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.58082237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93143043
PAW double counting = 7948.52543349 -8001.33794994
entropy T*S EENTRO = 0.01257099
eigenvalues EBANDS = -1246.37642477
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22634519 eV
energy without entropy = -206.23891618 energy(sigma->0) = -206.23053552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6864659E-04 (-0.6602812E-06)
number of electron 98.0000016 magnetization -0.0619534
augmentation part 10.0888992 magnetization -0.0080233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7156.58944666
-Hartree energ DENC = -11199.59050468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93128374
PAW double counting = 7948.55530491 -8001.36806545
entropy T*S EENTRO = 0.01257636
eigenvalues EBANDS = -1246.36642570
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.22641384 eV
energy without entropy = -206.23899020 energy(sigma->0) = -206.23060596
--------------------------------------------------------------------------------------------------------
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)
1-110.9389 2 -58.9423 3 -58.7065 4 -58.6785 5 -58.2850
6 -58.6576 7 -58.3890 8 -58.8338 9 -58.4184 10 -58.4902
11 -72.6031 12 -72.9868 13 -72.9114 14 -41.8234 15 -41.3419
16 -41.2290 17 -41.6522 18 -41.8979 19 -41.5532 20 -41.3072
21 -41.1464 22 -41.3012 23 -41.3298 24 -41.1896 25 -41.1964
26 -40.9024 27 -41.1810 28 -41.1489 29 -41.7227 30 -42.3986
31 -41.8741 32 -41.6551 33 -41.7688 34 -41.6987 35 -41.7567
36 -41.7305 37 -41.6978 38 -42.1053 39 -40.6542 40 -42.0291
41 -77.6198
E-fermi : -3.8079 XC(G=0): -1.3023 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6831 1.00000
2 -25.5759 1.00000
3 -25.4621 1.00000
4 -25.4184 1.00000
5 -25.2784 1.00000
6 -21.3989 1.00000
7 -21.2825 1.00000
8 -20.9289 1.00000
9 -20.6038 1.00000
10 -19.6581 1.00000
11 -16.9799 1.00000
12 -16.9445 1.00000
13 -16.8763 1.00000
14 -16.8331 1.00000
15 -15.3640 1.00000
16 -14.7266 1.00000
17 -14.2112 1.00000
18 -13.9505 1.00000
19 -12.1211 1.00000
20 -11.2974 1.00000
21 -11.0029 1.00000
22 -10.8524 1.00000
23 -10.5964 1.00000
24 -10.5182 1.00000
25 -10.4285 1.00000
26 -10.2820 1.00000
27 -10.0942 1.00000
28 -9.9595 1.00000
29 -9.8893 1.00000
30 -9.8341 1.00000
31 -9.3970 1.00000
32 -9.1461 1.00000
33 -9.0738 1.00000
34 -9.0129 1.00000
35 -8.9891 1.00000
36 -8.6808 1.00000
37 -8.3742 1.00000
38 -8.3400 1.00000
39 -8.2052 1.00000
40 -7.9319 1.00000
41 -7.7765 1.00000
42 -7.5588 1.00000
43 -6.6416 1.00000
44 -6.5088 1.00000
45 -5.4876 1.00000
46 -4.8238 1.00000
47 -4.6042 1.00000
48 -4.5093 1.00000
49 -3.9534 0.96900
50 -3.1864 -0.00005
51 -2.4506 -0.00000
52 -0.5716 -0.00000
53 -0.0769 -0.00000
54 -0.0271 -0.00000
55 0.0195 -0.00000
56 0.1974 -0.00000
57 0.3211 -0.00000
58 0.4356 -0.00000
59 0.5147 -0.00000
60 0.6735 -0.00000
61 0.7559 -0.00000
62 0.8025 -0.00000
63 0.8455 -0.00000
64 0.9829 -0.00000
65 1.0574 -0.00000
66 1.1574 -0.00000
67 1.1934 -0.00000
68 1.2335 -0.00000
69 1.2785 -0.00000
70 1.3582 -0.00000
71 1.4314 -0.00000
72 1.4532 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6833 1.00000
2 -25.5761 1.00000
3 -25.4623 1.00000
4 -25.4186 1.00000
5 -25.2786 1.00000
6 -21.3985 1.00000
7 -21.2841 1.00000
8 -20.9714 1.00000
9 -20.6040 1.00000
10 -19.6581 1.00000
11 -16.9799 1.00000
12 -16.9445 1.00000
13 -16.8763 1.00000
14 -16.8328 1.00000
15 -15.3642 1.00000
16 -14.7266 1.00000
17 -14.2111 1.00000
18 -13.9473 1.00000
19 -12.1212 1.00000
20 -11.2974 1.00000
21 -11.0027 1.00000
22 -10.8527 1.00000
23 -10.5962 1.00000
24 -10.5172 1.00000
25 -10.4271 1.00000
26 -10.2812 1.00000
27 -10.0937 1.00000
28 -9.9594 1.00000
29 -9.8893 1.00000
30 -9.8340 1.00000
31 -9.3970 1.00000
32 -9.1462 1.00000
33 -9.0739 1.00000
34 -9.0126 1.00000
35 -8.9891 1.00000
36 -8.6810 1.00000
37 -8.3743 1.00000
38 -8.3400 1.00000
39 -8.2066 1.00000
40 -7.9421 1.00000
41 -7.7816 1.00000
42 -7.5627 1.00000
43 -6.6425 1.00000
44 -6.5177 1.00000
45 -5.5085 1.00000
46 -4.8325 1.00000
47 -4.5943 1.00000
48 -4.5112 1.00000
49 -4.0907 1.03124
50 -3.2373 -0.00021
51 -2.4514 -0.00000
52 -0.5721 -0.00000
53 -0.0776 -0.00000
54 -0.0275 -0.00000
55 0.0179 -0.00000
56 0.1983 -0.00000
57 0.3216 -0.00000
58 0.4354 -0.00000
59 0.5210 -0.00000
60 0.6706 -0.00000
61 0.7465 -0.00000
62 0.7988 -0.00000
63 0.8414 -0.00000
64 0.9787 -0.00000
65 1.0574 -0.00000
66 1.1583 -0.00000
67 1.1965 -0.00000
68 1.2347 -0.00000
69 1.2767 -0.00000
70 1.3660 -0.00000
71 1.4419 -0.00000
72 1.4551 -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
-25.009 -0.041 0.062 -0.046 -0.001 7.559 0.019 -0.029
-0.041 -24.977 -0.032 -0.050 0.040 0.019 7.543 0.015
0.062 -0.032 -25.001 -0.014 0.029 -0.029 0.015 7.554
-0.046 -0.050 -0.014 -25.034 -0.033 0.022 0.024 0.007
-0.001 0.040 0.029 -0.033 -25.005 0.000 -0.020 -0.014
7.559 0.019 -0.029 0.022 0.000 2.426 -0.009 0.012
0.019 7.543 0.015 0.024 -0.020 -0.009 2.429 -0.005
-0.029 0.015 7.554 0.007 -0.014 0.012 -0.005 2.423
0.022 0.024 0.007 7.570 0.016 -0.008 -0.009 -0.005
0.000 -0.020 -0.014 0.016 7.558 -0.000 0.008 0.007
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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 2529.27122 1770.99690 2856.31502 -31.78319 -433.14966 -15.15445
Hartree 3926.59809 3065.05306 4207.95892 -1.59567 -349.89138 27.32656
E(xc) -381.50214 -381.35333 -381.77614 -0.05722 -0.12642 -0.26054
Local -7509.54963 -5889.36646 -8139.26611 33.89153 780.19384 -13.32586
n-local -107.60398 -96.91144 -104.56778 -3.95791 -3.24154 -2.19697
augment 190.22439 190.14382 192.28537 0.64994 0.47953 0.64706
Kinetic 1335.71608 1331.21833 1345.74399 3.46675 2.17774 1.07734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6967678 1.9300897 -11.1575208 0.6142175 -3.5579026 -1.8868522
in kB -2.2296459 0.9162507 -5.2966895 0.2915809 -1.6890047 -0.8957250
external PRESSURE = -2.2033616 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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-----------------------------------------------------------------------------------------------
0.301E+02 -.407E+01 -.146E+02 0.568E-12 -.242E-12 0.284E-13 -.300E+02 0.407E+01 0.146E+02 -.291E-02 -.599E-02 0.483E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.02989 9.03308 7.18922 0.576275 0.462194 1.593258
5.07740 9.88430 7.32140 -0.461502 0.459487 0.370444
7.67653 11.09173 5.00208 -0.272951 0.171360 0.110342
8.28756 8.80607 4.28737 -0.935669 1.902130 1.505515
8.57749 10.07082 9.97839 0.199190 -0.270812 -0.393130
7.60232 7.86624 10.45626 0.080223 -0.362785 -0.351242
8.44764 6.33633 7.14875 -0.184641 0.032328 -0.257773
6.06474 6.24346 6.30874 3.192512 0.845069 1.120722
4.40720 9.21857 8.49999 -0.099080 -0.009824 0.250923
4.19724 9.84617 6.08554 0.230437 -0.054857 -0.231876
7.19398 7.11834 7.18354 -2.369487 -5.084607 -1.954830
8.30190 8.72379 9.47119 -0.622301 0.425777 -0.131052
7.84054 9.78808 5.55951 1.509866 -2.786495 -3.906168
7.37022 11.68804 5.85007 -0.232310 1.005762 0.166829
6.88346 11.10889 4.21959 0.102929 0.128671 0.102692
8.59937 11.51578 4.57428 0.083595 -0.008473 0.067436
7.67170 9.15061 3.46578 -0.538370 0.341185 -0.341177
8.21166 7.73168 4.24861 -0.522974 -0.742221 1.230485
9.29191 8.99299 3.99261 1.325700 0.661096 0.145392
8.76264 10.54310 9.02406 0.498655 1.374657 0.080942
9.49299 10.08740 10.57847 -0.003123 0.169967 0.317170
7.75528 10.54201 10.53969 -0.206180 -0.005177 -0.043515
8.35724 7.35191 11.11042 -0.423663 0.425203 -0.071487
7.15202 7.07278 9.83192 -0.202025 -0.086673 0.366250
6.77178 8.34910 11.11891 1.275417 -0.300991 -0.978372
9.11669 6.54521 6.28687 -0.155537 0.134475 0.053751
8.28706 5.23229 7.13267 -0.344007 0.477555 0.129552
8.98871 6.56368 8.05505 0.535575 0.143297 0.459720
6.62461 5.82717 5.47867 0.278078 -0.173893 -0.449193
5.25597 6.76016 5.89068 -1.231372 1.679307 -0.516147
5.61368 5.41436 6.82345 0.121245 -0.536366 1.119095
3.44186 9.71586 8.66835 -0.184103 -0.150027 0.248900
5.03332 9.30630 9.39608 -0.158383 -0.032633 0.245185
4.24015 8.14671 8.30753 -0.126166 0.046953 0.089530
3.96190 8.80844 5.80638 -0.107448 0.053768 -0.118502
4.67695 10.34664 5.23628 -0.041294 -0.024596 -0.184869
3.24539 10.37700 6.29300 0.144894 -0.144525 -0.006417
9.52041 9.92905 6.92265 -1.373559 -0.143453 -0.100859
10.37743 8.82628 8.85530 -1.066353 0.322998 -1.198660
5.28505 10.93281 7.56159 -0.003748 0.236046 0.127896
10.45983 10.01073 6.81850 1.711654 -0.580876 1.333236
-----------------------------------------------------------------------------------
total drift: 0.012640 -0.009853 -0.021682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.2264138402 eV
energy without entropy= -206.2389901976 energy(sigma->0) = -206.23060596
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.948 1.082 10.068 12.099
2 0.668 1.447 0.028 2.143
3 0.673 1.492 0.038 2.203
4 0.672 1.450 0.026 2.148
5 0.677 1.492 0.035 2.204
6 0.667 1.439 0.030 2.137
7 0.668 1.471 0.034 2.172
8 0.674 1.456 0.027 2.158
9 0.674 1.509 0.027 2.210
10 0.672 1.500 0.026 2.198
11 0.966 2.086 0.015 3.067
12 1.005 1.992 0.021 3.017
13 0.966 2.094 0.017 3.077
14 0.171 0.002 0.000 0.173
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.170 0.002 0.000 0.172
18 0.168 0.002 0.000 0.170
19 0.172 0.002 0.000 0.175
20 0.170 0.002 0.000 0.173
21 0.167 0.002 0.000 0.170
22 0.166 0.002 0.000 0.169
23 0.160 0.002 0.000 0.162
24 0.164 0.002 0.000 0.166
25 0.152 0.002 0.000 0.154
26 0.165 0.002 0.000 0.167
27 0.163 0.002 0.000 0.165
28 0.169 0.002 0.000 0.172
29 0.169 0.002 0.000 0.171
30 0.177 0.003 0.000 0.180
31 0.170 0.002 0.000 0.173
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 0.165 0.002 0.000 0.168
36 0.166 0.002 0.000 0.168
37 0.162 0.002 0.000 0.164
38 0.168 0.007 0.000 0.176
39 0.089 0.000 0.000 0.089
40 0.167 0.002 0.000 0.169
41 1.286 2.757 0.009 4.052
--------------------------------------------------
tot 15.63 23.33 10.41 49.36
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.001 0.000 -0.001
2 0.000 0.000 -0.000 0.000
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 -0.000 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 -0.000 -0.000 -0.000 -0.000
12 -0.000 0.005 -0.000 0.005
13 0.000 0.000 -0.000 0.000
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 0.000 -0.000 -0.000 0.000
22 0.000 -0.000 -0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 -0.000 0.000
25 0.000 -0.000 -0.000 0.000
26 -0.000 0.000 0.000 -0.000
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 -0.003 -0.000 0.000 -0.003
40 -0.000 0.000 0.000 -0.000
41 -0.001 -0.028 0.000 -0.028
--------------------------------------------------
tot -0.00 -0.02 0.00 -0.03
total amount of memory used by VASP MPI-rank0 319267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. 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): 389.122
User time (sec): 355.205
System time (sec): 33.918
Elapsed time (sec): 389.782
Maximum memory used (kb): 962880.
Average memory used (kb): N/A
Minor page faults: 360860
Major page faults: 0
Voluntary context switches: 10662