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 22:47:12
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 0.468 0.597 0.484- 11 1.95 13 2.02 2 2.17 12 2.37
2 0.335 0.653 0.492- 40 1.10 9 1.51 10 1.52 1 2.17
3 0.515 0.741 0.346- 14 1.09 16 1.11 15 1.12 13 1.44
4 0.552 0.594 0.294- 19 1.10 17 1.11 18 1.11 13 1.57
5 0.571 0.675 0.655- 20 1.08 22 1.11 21 1.11 12 1.46
6 0.507 0.532 0.692- 24 1.10 23 1.13 25 1.14 12 1.48
7 0.558 0.418 0.477- 28 1.09 27 1.12 26 1.12 11 1.45
8 0.407 0.416 0.418- 30 1.09 29 1.11 31 1.12 11 1.55
9 0.288 0.606 0.567- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.280 0.654 0.407- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.475 0.467 0.477- 7 1.45 8 1.55 1 1.95
12 0.548 0.587 0.621- 5 1.46 6 1.48 1 2.37
13 0.531 0.652 0.379- 3 1.44 4 1.57 1 2.02
14 0.498 0.780 0.405- 3 1.09
15 0.460 0.746 0.297- 3 1.12
16 0.575 0.771 0.316- 3 1.11
17 0.503 0.608 0.241- 4 1.11
18 0.556 0.520 0.296- 4 1.11
19 0.617 0.612 0.265- 4 1.10
20 0.587 0.710 0.593- 5 1.08
21 0.631 0.675 0.697- 5 1.11
22 0.518 0.710 0.692- 5 1.11
23 0.562 0.505 0.737- 6 1.13
24 0.480 0.473 0.657- 6 1.10
25 0.453 0.563 0.735- 6 1.14
26 0.601 0.424 0.416- 7 1.12
27 0.549 0.345 0.485- 7 1.12
28 0.599 0.440 0.533- 7 1.09
29 0.438 0.395 0.355- 8 1.11
30 0.346 0.450 0.400- 8 1.09
31 0.381 0.352 0.448- 8 1.12
32 0.222 0.638 0.577- 9 1.10
33 0.326 0.610 0.629- 9 1.10
34 0.277 0.535 0.552- 9 1.10
35 0.265 0.585 0.384- 10 1.10
36 0.313 0.689 0.353- 10 1.10
37 0.215 0.688 0.419- 10 1.11
38 0.641 0.659 0.453- 41 0.99
39 0.704 0.604 0.557-
40 0.348 0.722 0.511- 2 1.10
41 0.707 0.661 0.463- 38 0.99
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)
0.468074780 0.596626970 0.484119280
0.335139430 0.653039820 0.491512140
0.515226570 0.741145910 0.346496280
0.552309440 0.593982720 0.294262070
0.570984770 0.675442810 0.654535970
0.507489260 0.531618970 0.691893580
0.558467110 0.418114160 0.476598170
0.407276600 0.415518650 0.418472310
0.287501240 0.605770960 0.566943110
0.279652980 0.653502290 0.406799780
0.475252870 0.466856590 0.476579360
0.547589000 0.587366070 0.620637100
0.530569430 0.651985160 0.378560740
0.498146180 0.780405540 0.404947750
0.459761620 0.745784090 0.297161720
0.575066250 0.771036400 0.315526440
0.502906820 0.608322590 0.241179680
0.555996460 0.519911410 0.296388500
0.617300130 0.611662500 0.265382630
0.587229820 0.709667900 0.592982790
0.631374530 0.674538640 0.697100870
0.517580020 0.710391650 0.691711620
0.561627730 0.504706130 0.736813920
0.479911550 0.472877320 0.657079880
0.453439070 0.562918040 0.735237890
0.601492260 0.424383570 0.415555950
0.548947150 0.344584040 0.484996580
0.599301490 0.439810120 0.532931760
0.438431040 0.395057910 0.354785430
0.345765940 0.449759400 0.400205600
0.380781040 0.352435950 0.447870780
0.222304800 0.637775350 0.577231860
0.326339320 0.609640810 0.628782700
0.277034100 0.534777320 0.551516280
0.265158600 0.585189790 0.384460530
0.313445510 0.689224930 0.352692150
0.215313990 0.687631100 0.419129820
0.641350550 0.659387810 0.452603440
0.704281010 0.604394500 0.556888860
0.347813130 0.722450690 0.510854300
0.706612880 0.660567040 0.462534530
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)
0.46807478 0.59662697 0.48411928
0.33513943 0.65303982 0.49151214
0.51522657 0.74114591 0.34649628
0.55230944 0.59398272 0.29426207
0.57098477 0.67544281 0.65453597
0.50748926 0.53161897 0.69189358
0.55846711 0.41811416 0.47659817
0.40727660 0.41551865 0.41847231
0.28750124 0.60577096 0.56694311
0.27965298 0.65350229 0.40679978
0.47525287 0.46685659 0.47657936
0.54758900 0.58736607 0.62063710
0.53056943 0.65198516 0.37856074
0.49814618 0.78040554 0.40494775
0.45976162 0.74578409 0.29716172
0.57506625 0.77103640 0.31552644
0.50290682 0.60832259 0.24117968
0.55599646 0.51991141 0.29638850
0.61730013 0.61166250 0.26538263
0.58722982 0.70966790 0.59298279
0.63137453 0.67453864 0.69710087
0.51758002 0.71039165 0.69171162
0.56162773 0.50470613 0.73681392
0.47991155 0.47287732 0.65707988
0.45343907 0.56291804 0.73523789
0.60149226 0.42438357 0.41555595
0.54894715 0.34458404 0.48499658
0.59930149 0.43981012 0.53293176
0.43843104 0.39505791 0.35478543
0.34576594 0.44975940 0.40020560
0.38078104 0.35243595 0.44787078
0.22230480 0.63777535 0.57723186
0.32633932 0.60964081 0.62878270
0.27703410 0.53477732 0.55151628
0.26515860 0.58518979 0.38446053
0.31344551 0.68922493 0.35269215
0.21531399 0.68763110 0.41912982
0.64135055 0.65938781 0.45260344
0.70428101 0.60439450 0.55688886
0.34781313 0.72245069 0.51085430
0.70661288 0.66056704 0.46253453
position of ions in cartesian coordinates (Angst):
7.02112170 8.94940455 7.26178920
5.02709145 9.79559730 7.37268210
7.72839855 11.11718865 5.19744420
8.28464160 8.90974080 4.41393105
8.56477155 10.13164215 9.81803955
7.61233890 7.97428455 10.37840370
8.37700665 6.27171240 7.14897255
6.10914900 6.23277975 6.27708465
4.31251860 9.08656440 8.50414665
4.19479470 9.80253435 6.10199670
7.12879305 7.00284885 7.14869040
8.21383500 8.81049105 9.30955650
7.95854145 9.77977740 5.67841110
7.47219270 11.70608310 6.07421625
6.89642430 11.18676135 4.45742580
8.62599375 11.56554600 4.73289660
7.54360230 9.12483885 3.61769520
8.33994690 7.79867115 4.44582750
9.25950195 9.17493750 3.98073945
8.80844730 10.64501850 8.89474185
9.47061795 10.11807960 10.45651305
7.76370030 10.65587475 10.37567430
8.42441595 7.57059195 11.05220880
7.19867325 7.09315980 9.85619820
6.80158605 8.44377060 11.02856835
9.02238390 6.36575355 6.23333925
8.23420725 5.16876060 7.27494870
8.98952235 6.59715180 7.99397640
6.57646560 5.92586865 5.32178145
5.18648910 6.74639100 6.00308400
5.71171560 5.28653925 6.71806170
3.33457200 9.56663025 8.65847790
4.89508980 9.14461215 9.43174050
4.15551150 8.02165980 8.27274420
3.97737900 8.77784685 5.76690795
4.70168265 10.33837395 5.29038225
3.22970985 10.31446650 6.28694730
9.62025825 9.89081715 6.78905160
10.56421515 9.06591750 8.35333290
5.21719695 10.83676035 7.66281450
10.59919320 9.90850560 6.93801795
--------------------------------------------------------------------------------------------------------
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 319271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5293. 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 2770
Maximum index for augmentation-charges 2178 (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 : 387
total energy-change (2. order) : 0.5825368E+03 (-0.2782255E+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 = 7270.72632436
-Hartree energ DENC = -10923.67650762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.43755163
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.02681374
eigenvalues EBANDS = -832.96675473
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.53675913 eV
energy without entropy = 582.56357286 energy(sigma->0) = 582.54569704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5996369E+03 (-0.5739555E+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 = 7270.72632436
-Hartree energ DENC = -10923.67650762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.43755163
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01194200
eigenvalues EBANDS = -1432.64238761
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.10011802 eV
energy without entropy = -17.11206002 energy(sigma->0) = -17.10409868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2001771E+03 (-0.1981879E+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 = 7270.72632436
-Hartree energ DENC = -10923.67650762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.43755163
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01232374
eigenvalues EBANDS = -1632.81991187
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27726054 eV
energy without entropy = -217.28958428 energy(sigma->0) = -217.28136845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1669900E+02 (-0.1660369E+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 = 7270.72632436
-Hartree energ DENC = -10923.67650762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.43755163
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01303828
eigenvalues EBANDS = -1649.51962270
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.97625684 eV
energy without entropy = -233.98929511 energy(sigma->0) = -233.98060293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.5238556E+00 (-0.5233839E+00)
number of electron 98.0000015 magnetization -0.0445242
augmentation part 10.8575657 magnetization -0.0212340
Broyden mixing:
rms(total) = 0.25642E+01 rms(broyden)= 0.25621E+01
rms(prec ) = 0.30390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -10923.67650762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.43755163
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01288088
eigenvalues EBANDS = -1650.04332090
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.50011243 eV
energy without entropy = -234.51299331 energy(sigma->0) = -234.50440605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.2080189E+02 (-0.4547631E+01)
number of electron 98.0000026 magnetization -0.0471859
augmentation part 10.1967674 magnetization 0.0014369
Broyden mixing:
rms(total) = 0.13247E+01 rms(broyden)= 0.13236E+01
rms(prec ) = 0.14786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11103.18416065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56898249
PAW double counting = 5066.36715569 -5113.85557782
entropy T*S EENTRO = 0.02680005
eigenvalues EBANDS = -1460.35772099
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.69822658 eV
energy without entropy = -213.72502662 energy(sigma->0) = -213.70715993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.2672424E+01 (-0.9560107E+00)
number of electron 98.0000019 magnetization -0.0587363
augmentation part 10.1904100 magnetization 0.0177949
Broyden mixing:
rms(total) = 0.72027E+00 rms(broyden)= 0.72000E+00
rms(prec ) = 0.79879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
0.9084 1.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11175.43739612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76155577
PAW double counting = 6375.15837909 -6424.70782094
entropy T*S EENTRO = 0.02550360
eigenvalues EBANDS = -1387.56231869
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.02580262 eV
energy without entropy = -211.05130622 energy(sigma->0) = -211.03430382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.8742097E+00 (-0.1260750E+00)
number of electron 98.0000021 magnetization -0.0725970
augmentation part 10.1128195 magnetization 0.0058246
Broyden mixing:
rms(total) = 0.33684E+00 rms(broyden)= 0.33667E+00
rms(prec ) = 0.38402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.3019 1.2952 0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11226.30777432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74951385
PAW double counting = 7327.94089708 -7379.53169696
entropy T*S EENTRO = 0.02466640
eigenvalues EBANDS = -1336.76349359
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.15159288 eV
energy without entropy = -210.17625928 energy(sigma->0) = -210.15981502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.2811763E+00 (-0.4702240E-01)
number of electron 98.0000021 magnetization -0.0754874
augmentation part 10.1098479 magnetization -0.0006601
Broyden mixing:
rms(total) = 0.79609E-01 rms(broyden)= 0.79463E-01
rms(prec ) = 0.12949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.3057 1.3522 0.7632 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11261.42851932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49497356
PAW double counting = 7972.72735912 -8025.39858826
entropy T*S EENTRO = 0.02354103
eigenvalues EBANDS = -1302.02547733
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.87041654 eV
energy without entropy = -209.89395757 energy(sigma->0) = -209.87826355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.3558174E-01 (-0.6599362E-02)
number of electron 98.0000021 magnetization -0.0874732
augmentation part 10.1148613 magnetization 0.0065109
Broyden mixing:
rms(total) = 0.45666E-01 rms(broyden)= 0.45637E-01
rms(prec ) = 0.92821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.2436 1.4755 0.9091 0.9091 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11270.58109500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68735573
PAW double counting = 7989.79695327 -8042.43975031
entropy T*S EENTRO = 0.02606594
eigenvalues EBANDS = -1293.06065909
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83483480 eV
energy without entropy = -209.86090074 energy(sigma->0) = -209.84352345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.2276648E-01 (-0.4656330E-02)
number of electron 98.0000021 magnetization -0.0893425
augmentation part 10.1132159 magnetization -0.0082429
Broyden mixing:
rms(total) = 0.46277E-01 rms(broyden)= 0.46191E-01
rms(prec ) = 0.79213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.1497 1.7008 0.9318 0.8230 0.7333 0.7333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11283.60964875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88884696
PAW double counting = 7965.17726529 -8017.67256793
entropy T*S EENTRO = 0.02463476
eigenvalues EBANDS = -1280.35689330
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.81206832 eV
energy without entropy = -209.83670308 energy(sigma->0) = -209.82027990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.6656753E-02 (-0.3281153E-02)
number of electron 98.0000021 magnetization -0.1018097
augmentation part 10.1126703 magnetization -0.0036682
Broyden mixing:
rms(total) = 0.34586E-01 rms(broyden)= 0.34454E-01
rms(prec ) = 0.63061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.3372 2.3372 1.0931 1.0931 0.7469 0.6356 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11289.73490727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96202085
PAW double counting = 7951.16707804 -8003.61668575
entropy T*S EENTRO = 0.02704360
eigenvalues EBANDS = -1274.34625570
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.80541157 eV
energy without entropy = -209.83245516 energy(sigma->0) = -209.81442610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.9668080E-02 (-0.1725913E-02)
number of electron 98.0000021 magnetization -0.1124983
augmentation part 10.1138829 magnetization -0.0022035
Broyden mixing:
rms(total) = 0.19438E-01 rms(broyden)= 0.19425E-01
rms(prec ) = 0.35719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.6258 2.6258 1.1851 1.1851 0.7630 0.7630 0.6639 0.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11304.51269100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18394138
PAW double counting = 7938.93496999 -7991.29693355
entropy T*S EENTRO = 0.02672268
eigenvalues EBANDS = -1259.86804764
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.79574349 eV
energy without entropy = -209.82246616 energy(sigma->0) = -209.80465105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2827257E-02 (-0.8230260E-03)
number of electron 98.0000021 magnetization -0.1217736
augmentation part 10.1133963 magnetization -0.0111498
Broyden mixing:
rms(total) = 0.12124E-01 rms(broyden)= 0.12083E-01
rms(prec ) = 0.22300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
3.3299 2.4890 1.4241 1.3552 0.6718 0.6718 0.9213 0.7948 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11311.99687364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27214187
PAW double counting = 7928.39431607 -7980.69742340
entropy T*S EENTRO = 0.02619366
eigenvalues EBANDS = -1252.53321996
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.79857074 eV
energy without entropy = -209.82476440 energy(sigma->0) = -209.80730196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.9214323E-02 (-0.2544633E-03)
number of electron 98.0000021 magnetization -0.1283922
augmentation part 10.1132030 magnetization -0.0145485
Broyden mixing:
rms(total) = 0.78883E-02 rms(broyden)= 0.78843E-02
rms(prec ) = 0.13930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
4.2564 2.4981 2.1315 1.2016 0.9470 0.9470 0.6578 0.6578 0.7573 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11316.52778290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29407500
PAW double counting = 7921.81555680 -7974.08254985
entropy T*S EENTRO = 0.02640484
eigenvalues EBANDS = -1248.06978362
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.80778507 eV
energy without entropy = -209.83418990 energy(sigma->0) = -209.81658668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.8116640E-02 (-0.1097428E-03)
number of electron 98.0000021 magnetization -0.1301493
augmentation part 10.1130561 magnetization -0.0176035
Broyden mixing:
rms(total) = 0.59271E-02 rms(broyden)= 0.59248E-02
rms(prec ) = 0.95564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
4.9335 2.5636 2.2509 1.2531 0.6599 0.6599 0.9707 0.9707 0.9579 0.8008
0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11319.18753226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29958504
PAW double counting = 7921.00549142 -7973.25887125
entropy T*S EENTRO = 0.02626863
eigenvalues EBANDS = -1245.43713795
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.81590171 eV
energy without entropy = -209.84217033 energy(sigma->0) = -209.82465792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7587651E-02 (-0.7373024E-04)
number of electron 98.0000021 magnetization -0.1306157
augmentation part 10.1129622 magnetization -0.0179037
Broyden mixing:
rms(total) = 0.31041E-02 rms(broyden)= 0.31014E-02
rms(prec ) = 0.56773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
5.8588 2.7588 2.2783 1.6522 1.0573 0.9797 0.9797 0.6535 0.6535 0.8514
0.7382 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.10399265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28683978
PAW double counting = 7923.22870863 -7975.48987455
entropy T*S EENTRO = 0.02634950
eigenvalues EBANDS = -1244.50781473
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.82348936 eV
energy without entropy = -209.84983886 energy(sigma->0) = -209.83227252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.4846732E-02 (-0.3749372E-04)
number of electron 98.0000021 magnetization -0.1302743
augmentation part 10.1129774 magnetization -0.0168027
Broyden mixing:
rms(total) = 0.20357E-02 rms(broyden)= 0.20329E-02
rms(prec ) = 0.36365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
6.4440 2.9851 2.2674 1.9325 1.0825 1.0825 0.6517 0.6517 0.8871 0.8871
0.7791 0.7791 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.51141641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27545794
PAW double counting = 7925.12277621 -7977.39176700
entropy T*S EENTRO = 0.02641937
eigenvalues EBANDS = -1244.08610086
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.82833609 eV
energy without entropy = -209.85475546 energy(sigma->0) = -209.83714255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.2773627E-02 (-0.2106658E-04)
number of electron 98.0000021 magnetization -0.1296705
augmentation part 10.1129632 magnetization -0.0162489
Broyden mixing:
rms(total) = 0.15411E-02 rms(broyden)= 0.15390E-02
rms(prec ) = 0.25648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
6.8212 3.2618 2.2071 2.2071 1.1751 1.1751 0.9511 0.9511 0.6536 0.6536
0.8854 0.7785 0.7054 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.60789989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26920104
PAW double counting = 7926.00441351 -7978.27829427
entropy T*S EENTRO = 0.02641560
eigenvalues EBANDS = -1243.98124037
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83110972 eV
energy without entropy = -209.85752531 energy(sigma->0) = -209.83991492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1577152E-02 (-0.9280739E-05)
number of electron 98.0000021 magnetization -0.1290165
augmentation part 10.1129408 magnetization -0.0156718
Broyden mixing:
rms(total) = 0.11268E-02 rms(broyden)= 0.11266E-02
rms(prec ) = 0.18012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
7.3399 3.6479 2.3083 2.3083 1.6948 1.1931 0.8852 0.8852 0.9490 0.9490
0.6544 0.6544 0.7826 0.6800 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.64187936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26622081
PAW double counting = 7926.13700504 -7978.41268492
entropy T*S EENTRO = 0.02641944
eigenvalues EBANDS = -1243.94406254
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83268687 eV
energy without entropy = -209.85910631 energy(sigma->0) = -209.84149335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.1077187E-02 (-0.8896280E-05)
number of electron 98.0000021 magnetization -0.1286755
augmentation part 10.1129010 magnetization -0.0155078
Broyden mixing:
rms(total) = 0.55063E-03 rms(broyden)= 0.54851E-03
rms(prec ) = 0.96602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
7.6326 4.1231 2.4441 2.4441 1.7206 1.1308 1.0776 1.0776 0.9272 0.9272
0.6540 0.6540 0.7756 0.7756 0.6552 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.69361951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26548110
PAW double counting = 7925.91431138 -7978.18995684
entropy T*S EENTRO = 0.02639579
eigenvalues EBANDS = -1243.89267064
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83376405 eV
energy without entropy = -209.86015985 energy(sigma->0) = -209.84256265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.4243808E-03 (-0.2295719E-05)
number of electron 98.0000021 magnetization -0.1283717
augmentation part 10.1128850 magnetization -0.0154090
Broyden mixing:
rms(total) = 0.45598E-03 rms(broyden)= 0.45453E-03
rms(prec ) = 0.74004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
7.8332 4.7344 2.5406 2.5406 1.5189 1.5189 1.3864 0.9129 0.9129 0.9564
0.9564 0.6537 0.6537 0.8151 0.7176 0.6523 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.72442477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26563281
PAW double counting = 7925.75177210 -7978.02651109
entropy T*S EENTRO = 0.02636893
eigenvalues EBANDS = -1243.86332108
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83418844 eV
energy without entropy = -209.86055737 energy(sigma->0) = -209.84297808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2736891E-03 (-0.1546692E-05)
number of electron 98.0000021 magnetization -0.1282854
augmentation part 10.1128561 magnetization -0.0152107
Broyden mixing:
rms(total) = 0.23840E-03 rms(broyden)= 0.23795E-03
rms(prec ) = 0.41724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
8.0192 5.1423 2.6190 2.6190 1.8483 1.5826 1.2300 1.0605 1.0605 0.9248
0.9248 0.6537 0.6537 0.7596 0.7441 0.7441 0.6239 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.74190759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26563153
PAW double counting = 7925.55063871 -7977.82462480
entropy T*S EENTRO = 0.02638251
eigenvalues EBANDS = -1243.84687714
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83446212 eV
energy without entropy = -209.86084464 energy(sigma->0) = -209.84325630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1182191E-03 (-0.6488811E-06)
number of electron 98.0000021 magnetization -0.1283074
augmentation part 10.1128455 magnetization -0.0151407
Broyden mixing:
rms(total) = 0.19320E-03 rms(broyden)= 0.19271E-03
rms(prec ) = 0.31179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
8.1223 5.4318 2.8055 2.6480 2.0559 1.6366 1.2325 1.2325 0.9152 0.9152
0.6536 0.6536 0.9708 0.9708 0.8430 0.7589 0.7154 0.6332 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.74758893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26550882
PAW double counting = 7925.45641547 -7977.73008175
entropy T*S EENTRO = 0.02639391
eigenvalues EBANDS = -1243.84152253
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83458034 eV
energy without entropy = -209.86097425 energy(sigma->0) = -209.84337831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7023112E-04 (-0.4114830E-06)
number of electron 98.0000021 magnetization -0.1283074
augmentation part 10.1128455 magnetization -0.0151407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7270.72632436
-Hartree energ DENC = -11320.75201834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26535235
PAW double counting = 7925.45874320 -7977.73265482
entropy T*S EENTRO = 0.02638585
eigenvalues EBANDS = -1243.83675347
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.83465057 eV
energy without entropy = -209.86103643 energy(sigma->0) = -209.84344586
--------------------------------------------------------------------------------------------------------
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)
1-110.7723 2 -58.6677 3 -58.6600 4 -58.6547 5 -58.2835
6 -58.4276 7 -58.3474 8 -58.7144 9 -58.2216 10 -58.2991
11 -72.4761 12 -72.4751 13 -72.6913 14 -41.6939 15 -41.2282
16 -41.2177 17 -41.2982 18 -41.4434 19 -41.2121 20 -41.2989
21 -41.0533 22 -41.0905 23 -41.0256 24 -41.0446 25 -41.0064
26 -40.7631 27 -40.9920 28 -41.0438 29 -41.2899 30 -41.7752
31 -41.2473 32 -41.4637 33 -41.5595 34 -41.5040 35 -41.5791
36 -41.5705 37 -41.5138 38 -42.2349 39 -41.2953 40 -41.7720
41 -78.7923
E-fermi : -4.1853 XC(G=0): -1.3030 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4931 1.00000
2 -25.3590 1.00000
3 -25.2683 1.00000
4 -25.2404 1.00000
5 -25.1166 1.00000
6 -21.9277 1.00000
7 -21.3666 1.00000
8 -21.1340 1.00000
9 -20.9509 1.00000
10 -19.3941 1.00000
11 -16.7802 1.00000
12 -16.7289 1.00000
13 -16.7222 1.00000
14 -16.6199 1.00000
15 -15.0922 1.00000
16 -14.5317 1.00000
17 -14.0164 1.00000
18 -13.8988 1.00000
19 -12.1133 1.00000
20 -11.1203 1.00000
21 -10.8608 1.00000
22 -10.7563 1.00000
23 -10.5394 1.00000
24 -10.3841 1.00000
25 -10.3328 1.00000
26 -10.1624 1.00000
27 -10.0907 1.00000
28 -9.9698 1.00000
29 -9.8481 1.00000
30 -9.6899 1.00000
31 -9.1936 1.00000
32 -9.0015 1.00000
33 -8.8475 1.00000
34 -8.8061 1.00000
35 -8.7433 1.00000
36 -8.6832 1.00000
37 -8.3611 1.00000
38 -8.2271 1.00000
39 -8.1375 1.00000
40 -8.0234 1.00000
41 -7.7801 1.00000
42 -7.5653 1.00000
43 -7.1555 1.00000
44 -6.5796 1.00000
45 -6.4698 1.00000
46 -5.0689 1.00000
47 -4.8451 1.00002
48 -4.3630 1.00933
49 -4.3082 0.92645
50 -2.3974 -0.00000
51 -1.6924 -0.00000
52 -0.4879 -0.00000
53 -0.0254 -0.00000
54 0.0780 -0.00000
55 0.0957 -0.00000
56 0.3127 -0.00000
57 0.4715 -0.00000
58 0.5784 -0.00000
59 0.6450 -0.00000
60 0.7254 -0.00000
61 0.7787 -0.00000
62 0.8438 -0.00000
63 0.8855 -0.00000
64 1.0500 -0.00000
65 1.1394 0.00000
66 1.2208 0.00000
67 1.2273 0.00000
68 1.2720 0.00000
69 1.3527 0.00000
70 1.3843 0.00000
71 1.4154 0.00000
72 1.5019 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4932 1.00000
2 -25.3589 1.00000
3 -25.2683 1.00000
4 -25.2404 1.00000
5 -25.1161 1.00000
6 -21.9342 1.00000
7 -21.3816 1.00000
8 -21.1684 1.00000
9 -20.9733 1.00000
10 -19.3962 1.00000
11 -16.7811 1.00000
12 -16.7310 1.00000
13 -16.7235 1.00000
14 -16.6266 1.00000
15 -15.0971 1.00000
16 -14.5384 1.00000
17 -14.0262 1.00000
18 -13.9210 1.00000
19 -12.1174 1.00000
20 -11.1222 1.00000
21 -10.8642 1.00000
22 -10.7610 1.00000
23 -10.5486 1.00000
24 -10.3949 1.00000
25 -10.3426 1.00000
26 -10.1869 1.00000
27 -10.0982 1.00000
28 -9.9790 1.00000
29 -9.8558 1.00000
30 -9.6924 1.00000
31 -9.1946 1.00000
32 -9.0033 1.00000
33 -8.8504 1.00000
34 -8.8083 1.00000
35 -8.7554 1.00000
36 -8.6876 1.00000
37 -8.3630 1.00000
38 -8.2282 1.00000
39 -8.1384 1.00000
40 -8.0247 1.00000
41 -7.7862 1.00000
42 -7.5693 1.00000
43 -7.1592 1.00000
44 -6.5984 1.00000
45 -6.4800 1.00000
46 -5.0735 1.00000
47 -4.8880 1.00000
48 -4.4199 1.03501
49 -4.3943 1.02919
50 -2.3948 -0.00000
51 -1.7171 -0.00000
52 -0.4889 -0.00000
53 -0.0282 -0.00000
54 0.0772 -0.00000
55 0.0943 -0.00000
56 0.3127 -0.00000
57 0.4699 -0.00000
58 0.5756 -0.00000
59 0.6434 -0.00000
60 0.7219 -0.00000
61 0.7656 -0.00000
62 0.8415 -0.00000
63 0.8785 -0.00000
64 1.0468 -0.00000
65 1.1361 -0.00000
66 1.2159 0.00000
67 1.2257 0.00000
68 1.2662 0.00000
69 1.3485 0.00000
70 1.3792 0.00000
71 1.4064 0.00000
72 1.4948 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
-24.883 -0.028 0.054 -0.037 -0.002 7.489 0.013 -0.025
-0.028 -24.851 -0.024 -0.039 0.031 0.013 7.473 0.011
0.054 -0.024 -24.864 -0.006 0.022 -0.025 0.011 7.478
-0.037 -0.039 -0.006 -24.891 -0.018 0.018 0.019 0.003
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7.489 0.013 -0.025 0.018 0.001 2.455 -0.006 0.010
0.013 7.473 0.011 0.019 -0.015 -0.006 2.458 -0.004
-0.025 0.011 7.478 0.003 -0.010 0.010 -0.004 2.454
0.018 0.019 0.003 7.491 0.009 -0.006 -0.008 -0.003
0.001 -0.015 -0.010 0.009 7.486 -0.000 0.006 0.005
-0.003 -0.001 -0.003 -0.002 -0.002 0.007 0.008 -0.008
0.009 0.005 0.003 0.005 0.005 -0.013 -0.013 0.011
0.009 0.004 -0.002 -0.000 -0.004 -0.003 -0.005 0.002
-0.000 0.005 0.004 0.010 0.000 0.000 -0.004 -0.008
0.005 -0.000 -0.005 0.004 0.009 -0.005 0.000 -0.001
0.014 0.005 -0.003 -0.000 -0.005 -0.004 -0.008 0.003
-0.000 0.008 0.007 0.016 0.000 0.000 -0.006 -0.014
0.008 -0.000 -0.007 0.006 0.014 -0.009 0.000 -0.002
pseudopotential strength for first ion, spin component: 2
-24.884 -0.028 0.054 -0.037 -0.002 7.489 0.013 -0.025
-0.028 -24.852 -0.024 -0.039 0.031 0.013 7.473 0.011
0.054 -0.024 -24.864 -0.006 0.022 -0.025 0.011 7.479
-0.037 -0.039 -0.006 -24.891 -0.018 0.018 0.019 0.003
-0.002 0.031 0.022 -0.018 -24.876 0.001 -0.015 -0.010
7.489 0.013 -0.025 0.018 0.001 2.455 -0.006 0.010
0.013 7.473 0.011 0.019 -0.015 -0.006 2.458 -0.004
-0.025 0.011 7.479 0.003 -0.010 0.010 -0.004 2.454
0.018 0.019 0.003 7.491 0.009 -0.006 -0.008 -0.003
0.001 -0.015 -0.010 0.009 7.486 -0.000 0.006 0.005
-0.003 -0.001 -0.003 -0.002 -0.002 0.007 0.008 -0.008
0.009 0.005 0.003 0.005 0.005 -0.013 -0.013 0.011
0.009 0.004 -0.002 -0.000 -0.004 -0.003 -0.005 0.002
-0.000 0.005 0.004 0.010 0.000 0.000 -0.004 -0.008
0.005 -0.000 -0.005 0.004 0.009 -0.005 0.000 -0.001
0.014 0.005 -0.003 -0.000 -0.005 -0.004 -0.009 0.003
-0.000 0.008 0.007 0.016 0.000 0.000 -0.006 -0.014
0.008 -0.000 -0.007 0.006 0.014 -0.009 0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
2.005 -0.001 0.001 0.000 -0.000 0.017 -0.005 0.006 -0.002 -0.002 -0.004 -0.006 -0.053 -0.036 0.080 0.033
-0.001 2.003 -0.000 0.001 -0.001 -0.005 0.015 -0.004 0.005 -0.002 0.001 -0.006 -0.074 0.048 -0.038 0.042
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0.000 0.001 -0.001 2.003 -0.001 -0.002 0.005 -0.003 0.013 -0.002 -0.006 -0.006 -0.037 0.041 -0.033 0.022
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0.006 -0.004 0.018 -0.003 0.007 0.031 -0.035 0.107 0.002 0.023 -0.046 -0.005 0.305 -0.086 0.276 -0.096
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-0.004 0.001 -0.007 -0.006 -0.007 -0.039 -0.023 -0.046 -0.036 -0.036 1.747 0.091 -0.166 -0.248 -0.191 0.100
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-0.036 0.048 -0.032 0.041 0.022 -0.113 0.141 -0.086 0.302 0.079 -0.248 -0.054 -0.500 3.229 -0.638 0.205
0.080 -0.038 0.133 -0.033 -0.136 0.245 -0.138 0.276 -0.094 -0.162 -0.191 0.022 -0.352 -0.638 3.364 0.083
0.033 0.042 -0.060 0.022 -0.123 -0.013 0.057 -0.096 0.040 -0.178 0.100 0.019 -1.472 0.205 0.083 0.502
0.022 -0.027 0.015 -0.026 -0.013 0.042 -0.049 0.029 -0.097 -0.017 0.124 0.019 0.205 -0.955 0.230 -0.076
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total augmentation occupancy for first ion, spin component: 2
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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 2699.42911 1850.66928 2720.62163 79.62695 -335.52586 57.00602
Hartree 4091.31689 3162.83696 4066.61375 85.58270 -277.49575 49.00274
E(xc) -381.76550 -381.58264 -381.76537 -0.04189 -0.10873 0.03930
Local -7851.32893 -6067.72160 -7857.87802 -163.25908 611.27145 -99.94999
n-local -109.61240 -99.28368 -104.78397 -2.42666 -3.29979 -1.25425
augment 190.97859 190.49815 192.02315 0.39002 0.61798 0.22030
Kinetic 1342.73675 1330.24917 1335.90504 0.86180 5.23461 -7.80124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0962824 -2.1851637 -17.1145901 0.7338539 0.6939224 -2.7371326
in kB -2.8940224 -1.0373392 -8.1246247 0.3483746 0.3294183 -1.2993694
external PRESSURE = -4.0186621 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.348E+02 -.449E+00 -.881E+01 0.000E+00 0.142E-12 0.249E-12 -.348E+02 0.461E+00 0.881E+01 -.374E-02 -.250E-02 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.02112 8.94940 7.26179 0.269805 0.474841 1.708980
5.02709 9.79560 7.37268 -0.204905 0.235993 0.259273
7.72840 11.11719 5.19744 -0.253520 0.275393 0.229092
8.28464 8.90974 4.41393 -0.187931 0.404063 0.548999
8.56477 10.13164 9.81804 0.156284 -0.090004 -0.408879
7.61234 7.97428 10.37840 0.223840 -0.481236 -0.572278
8.37701 6.27171 7.14897 0.753852 -0.513213 -0.023068
6.10915 6.23278 6.27708 0.906907 0.037772 0.368406
4.31252 9.08656 8.50415 -0.067982 -0.013408 0.191634
4.19479 9.80253 6.10200 0.195635 -0.035152 -0.200503
7.12879 7.00285 7.14869 -1.962358 -3.296595 -1.613801
8.21384 8.81049 9.30956 -0.877151 0.135763 0.015548
7.95854 9.77978 5.67841 1.256061 -1.770028 -2.768153
7.47219 11.70608 6.07422 -0.164393 0.687935 0.149324
6.89642 11.18676 4.45743 0.113349 -0.007575 0.122881
8.62599 11.56555 4.73290 0.029585 -0.066564 0.046193
7.54360 9.12484 3.61770 -0.116907 0.132613 0.237366
8.33995 7.79867 4.44583 -0.309169 0.405945 0.976719
9.25950 9.17494 3.98074 0.191854 0.431672 0.269944
8.80845 10.64502 8.89474 0.385661 1.079906 0.036063
9.47062 10.11808 10.45651 -0.129855 -0.094854 0.052971
7.76370 10.65587 10.37567 -0.083770 0.002836 -0.045785
8.42442 7.57059 11.05221 -0.444988 0.473951 -0.286847
7.19867 7.09316 9.85620 -0.189294 -0.018444 0.316771
6.80159 8.44377 11.02857 0.693387 -0.113121 -0.622635
9.02238 6.36575 6.23334 -0.387464 0.131798 0.162347
8.23421 5.16876 7.27495 -0.260534 0.449592 0.057533
8.98952 6.59715 7.99398 0.189361 0.135634 0.151031
6.57647 5.92587 5.32178 0.065157 0.102690 -0.007232
5.18649 6.74639 6.00308 -0.024271 0.803900 0.137342
5.71172 5.28654 6.71806 0.611747 0.285677 0.420068
3.33457 9.56663 8.65848 -0.147814 -0.119209 0.181801
4.89509 9.14461 9.43174 -0.115852 -0.032246 0.197798
4.15551 8.02166 8.27274 -0.105718 0.013029 0.058891
3.97738 8.77785 5.76691 -0.084532 0.028174 -0.102091
4.70168 10.33837 5.29038 -0.022257 -0.007329 -0.165520
3.22971 10.31447 6.28695 0.102633 -0.102532 0.001089
9.62026 9.89082 6.78905 0.061586 -0.171036 -0.226294
10.56422 9.06592 8.35333 -0.396386 2.107356 -3.789861
5.21720 10.83676 7.66281 0.032297 0.177147 0.102877
10.59919 9.90851 6.93802 0.298050 -2.081135 3.832008
-----------------------------------------------------------------------------------
total drift: -0.019905 0.009431 -0.007464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -209.8346505747 eV
energy without entropy= -209.8610364253 energy(sigma->0) = -209.84344586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.936 1.055 10.060 12.052
2 0.666 1.440 0.027 2.134
3 0.671 1.484 0.037 2.192
4 0.664 1.435 0.028 2.128
5 0.674 1.483 0.036 2.193
6 0.667 1.443 0.031 2.142
7 0.667 1.473 0.036 2.175
8 0.665 1.443 0.030 2.138
9 0.673 1.506 0.027 2.206
10 0.672 1.500 0.027 2.198
11 0.957 2.139 0.019 3.115
12 0.988 2.042 0.020 3.050
13 0.959 2.119 0.018 3.097
14 0.170 0.002 0.000 0.172
15 0.164 0.002 0.000 0.166
16 0.165 0.002 0.000 0.167
17 0.165 0.002 0.000 0.167
18 0.161 0.002 0.000 0.164
19 0.166 0.002 0.000 0.168
20 0.170 0.002 0.000 0.173
21 0.165 0.002 0.000 0.167
22 0.166 0.002 0.000 0.168
23 0.160 0.002 0.000 0.162
24 0.164 0.002 0.000 0.167
25 0.158 0.002 0.000 0.160
26 0.163 0.002 0.000 0.165
27 0.163 0.002 0.000 0.165
28 0.167 0.002 0.000 0.169
29 0.165 0.002 0.000 0.167
30 0.168 0.002 0.000 0.170
31 0.163 0.002 0.000 0.165
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 0.152 0.006 0.000 0.158
39 0.086 0.000 0.000 0.087
40 0.167 0.002 0.000 0.169
41 1.285 2.734 0.008 4.028
--------------------------------------------------
tot 15.50 23.35 10.41 49.26
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 -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 0.001
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 -0.010 0.000 -0.011
12 -0.002 -0.040 0.000 -0.042
13 -0.000 -0.007 0.000 -0.007
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 -0.000 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 0.000 -0.000 -0.000 0.000
40 0.000 -0.000 -0.000 0.000
41 0.000 -0.003 0.000 -0.003
--------------------------------------------------
tot -0.01 -0.06 -0.00 -0.07
total amount of memory used by VASP MPI-rank0 319271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5293. 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): 349.843
User time (sec): 320.053
System time (sec): 29.790
Elapsed time (sec): 350.692
Maximum memory used (kb): 960244.
Average memory used (kb): N/A
Minor page faults: 323704
Major page faults: 0
Voluntary context switches: 8544