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 22:47:20
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 0.481 0.623 0.449- 13 1.93 11 1.94 2 2.16
2 0.351 0.680 0.475- 40 1.09 9 1.51 10 1.52 1 2.16
3 0.497 0.730 0.284- 14 1.08 15 1.10 16 1.10 13 1.41
4 0.543 0.571 0.259- 19 1.05 17 1.07 18 1.07 13 1.63
5 0.573 0.650 0.700- 21 1.08 20 1.10 22 1.11 12 1.44
6 0.505 0.499 0.714- 23 1.10 24 1.13 25 1.21 12 1.44
7 0.574 0.440 0.474- 26 1.07 28 1.09 27 1.11 11 1.53
8 0.407 0.428 0.431- 31 1.03 29 1.06 30 1.07 11 1.72
9 0.318 0.648 0.564- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.281 0.667 0.403- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.489 0.496 0.473- 7 1.53 8 1.72 1 1.94
12 0.580 0.555 0.693- 39 0.99 6 1.44 5 1.44
13 0.495 0.645 0.323- 3 1.41 4 1.63 1 1.93
14 0.466 0.773 0.333- 3 1.08
15 0.457 0.723 0.224- 3 1.10
16 0.565 0.755 0.267- 3 1.10
17 0.588 0.612 0.221- 4 1.07
18 0.514 0.530 0.209- 4 1.07
19 0.588 0.528 0.290- 4 1.05
20 0.568 0.675 0.631- 5 1.10
21 0.636 0.666 0.730- 5 1.08
22 0.518 0.675 0.743- 5 1.11
23 0.533 0.438 0.744- 6 1.10
24 0.470 0.478 0.651- 6 1.13
25 0.448 0.529 0.761- 6 1.21
26 0.627 0.479 0.446- 7 1.07
27 0.572 0.376 0.435- 7 1.11
28 0.591 0.422 0.543- 7 1.09
29 0.434 0.366 0.450- 8 1.06
30 0.398 0.421 0.361- 8 1.07
31 0.345 0.429 0.459- 8 1.03
32 0.257 0.685 0.580- 9 1.10
33 0.369 0.660 0.615- 9 1.10
34 0.304 0.576 0.563- 9 1.10
35 0.261 0.597 0.398- 10 1.10
36 0.305 0.690 0.338- 10 1.10
37 0.221 0.707 0.421- 10 1.11
38 0.624 0.672 0.501- 41 0.93
39 0.644 0.540 0.694- 12 0.99
40 0.368 0.750 0.478- 2 1.09
41 0.645 0.677 0.443- 38 0.93
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)
0.481416090 0.622797780 0.449495190
0.351350160 0.679554360 0.474976590
0.497399530 0.730430640 0.284180960
0.543037970 0.571436740 0.259379380
0.572515150 0.650219800 0.699922230
0.505205300 0.499188520 0.713975270
0.574420740 0.439527380 0.473884940
0.407261820 0.428375190 0.430795550
0.318304370 0.647678710 0.564230270
0.280895230 0.667172280 0.403108690
0.489445800 0.495785010 0.473247910
0.580181610 0.554743280 0.692787680
0.495143420 0.644686570 0.323247960
0.466483250 0.772983250 0.332910820
0.456914140 0.723138780 0.223784450
0.564525140 0.755254800 0.266887140
0.588124240 0.611826550 0.221447520
0.513668730 0.530092910 0.208820950
0.587965630 0.527708330 0.290462160
0.567793910 0.675239850 0.631241260
0.636091100 0.665505030 0.729751830
0.517926930 0.674856960 0.742821150
0.532797760 0.438468690 0.744490980
0.469708790 0.478006020 0.651314540
0.447616130 0.529443810 0.761258080
0.627103940 0.478863230 0.446137860
0.571837570 0.376042070 0.435353640
0.590675170 0.421745140 0.542548490
0.433708240 0.365770580 0.449858540
0.397882410 0.420860710 0.360584450
0.344800580 0.428981400 0.459165980
0.256886870 0.684578000 0.579833630
0.368922380 0.660001930 0.615428070
0.304424190 0.575538930 0.562861900
0.261284690 0.596653760 0.398015710
0.304590710 0.690351840 0.338000880
0.220908890 0.707102750 0.420630120
0.623763330 0.672008340 0.500552910
0.644448830 0.540013450 0.693853220
0.368080100 0.750401110 0.478214080
0.644735640 0.677229170 0.442501140
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)
0.48141609 0.62279778 0.44949519
0.35135016 0.67955436 0.47497659
0.49739953 0.73043064 0.28418096
0.54303797 0.57143674 0.25937938
0.57251515 0.65021980 0.69992223
0.50520530 0.49918852 0.71397527
0.57442074 0.43952738 0.47388494
0.40726182 0.42837519 0.43079555
0.31830437 0.64767871 0.56423027
0.28089523 0.66717228 0.40310869
0.48944580 0.49578501 0.47324791
0.58018161 0.55474328 0.69278768
0.49514342 0.64468657 0.32324796
0.46648325 0.77298325 0.33291082
0.45691414 0.72313878 0.22378445
0.56452514 0.75525480 0.26688714
0.58812424 0.61182655 0.22144752
0.51366873 0.53009291 0.20882095
0.58796563 0.52770833 0.29046216
0.56779391 0.67523985 0.63124126
0.63609110 0.66550503 0.72975183
0.51792693 0.67485696 0.74282115
0.53279776 0.43846869 0.74449098
0.46970879 0.47800602 0.65131454
0.44761613 0.52944381 0.76125808
0.62710394 0.47886323 0.44613786
0.57183757 0.37604207 0.43535364
0.59067517 0.42174514 0.54254849
0.43370824 0.36577058 0.44985854
0.39788241 0.42086071 0.36058445
0.34480058 0.42898140 0.45916598
0.25688687 0.68457800 0.57983363
0.36892238 0.66000193 0.61542807
0.30442419 0.57553893 0.56286190
0.26128469 0.59665376 0.39801571
0.30459071 0.69035184 0.33800088
0.22090889 0.70710275 0.42063012
0.62376333 0.67200834 0.50055291
0.64444883 0.54001345 0.69385322
0.36808010 0.75040111 0.47821408
0.64473564 0.67722917 0.44250114
position of ions in cartesian coordinates (Angst):
7.22124135 9.34196670 6.74242785
5.27025240 10.19331540 7.12464885
7.46099295 10.95645960 4.26271440
8.14556955 8.57155110 3.89069070
8.58772725 9.75329700 10.49883345
7.57807950 7.48782780 10.70962905
8.61631110 6.59291070 7.10827410
6.10892730 6.42562785 6.46193325
4.77456555 9.71518065 8.46345405
4.21342845 10.00758420 6.04663035
7.34168700 7.43677515 7.09871865
8.70272415 8.32114920 10.39181520
7.42715130 9.67029855 4.84871940
6.99724875 11.59474875 4.99366230
6.85371210 10.84708170 3.35676675
8.46787710 11.32882200 4.00330710
8.82186360 9.17739825 3.32171280
7.70503095 7.95139365 3.13231425
8.81948445 7.91562495 4.35693240
8.51690865 10.12859775 9.46861890
9.54136650 9.98257545 10.94627745
7.76890395 10.12285440 11.14231725
7.99196640 6.57703035 11.16736470
7.04563185 7.17009030 9.76971810
6.71424195 7.94165715 11.41887120
9.40655910 7.18294845 6.69206790
8.57756355 5.64063105 6.53030460
8.86012755 6.32617710 8.13822735
6.50562360 5.48655870 6.74787810
5.96823615 6.31291065 5.40876675
5.17200870 6.43472100 6.88748970
3.85330305 10.26867000 8.69750445
5.53383570 9.90002895 9.23142105
4.56636285 8.63308395 8.44292850
3.91927035 8.94980640 5.97023565
4.56886065 10.35527760 5.07001320
3.31363335 10.60654125 6.30945180
9.35644995 10.08012510 7.50829365
9.66673245 8.10020175 10.40779830
5.52120150 11.25601665 7.17321120
9.67103460 10.15843755 6.63751710
--------------------------------------------------------------------------------------------------------
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 319262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5284. 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 2764
Maximum index for augmentation-charges 2200 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.5653448E+03 (-0.2822477E+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 = 6901.79530877
-Hartree energ DENC = -10533.50042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.03466678
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00212783
eigenvalues EBANDS = -872.02983546
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 565.34480572 eV
energy without entropy = 565.34267789 energy(sigma->0) = 565.34409644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5872967E+03 (-0.5610856E+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 = 6901.79530877
-Hartree energ DENC = -10533.50042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.03466678
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00246923
eigenvalues EBANDS = -1459.32689950
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.95191693 eV
energy without entropy = -21.95438615 energy(sigma->0) = -21.95274000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.1979497E+03 (-0.1960940E+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 = 6901.79530877
-Hartree energ DENC = -10533.50042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.03466678
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00781008
eigenvalues EBANDS = -1657.28189143
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.90156800 eV
energy without entropy = -219.90937808 energy(sigma->0) = -219.90417136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1564643E+02 (-0.1560107E+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 = 6901.79530877
-Hartree energ DENC = -10533.50042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.03466678
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03559662
eigenvalues EBANDS = -1672.95610804
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.54799807 eV
energy without entropy = -235.58359469 energy(sigma->0) = -235.55986361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.4165308E+00 (-0.4160956E+00)
number of electron 97.9999979 magnetization -0.0474750
augmentation part 10.9730182 magnetization -0.0184938
Broyden mixing:
rms(total) = 0.26588E+01 rms(broyden)= 0.26561E+01
rms(prec ) = 0.31418E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10533.50042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.03466678
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03573312
eigenvalues EBANDS = -1673.37277533
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.96452886 eV
energy without entropy = -236.00026198 energy(sigma->0) = -235.97643990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.2246845E+02 (-0.4993003E+01)
number of electron 97.9999986 magnetization -0.0361699
augmentation part 10.2968002 magnetization -0.0319668
Broyden mixing:
rms(total) = 0.13725E+01 rms(broyden)= 0.13714E+01
rms(prec ) = 0.15374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10718.84960891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71985793
PAW double counting = 5114.16877371 -5161.83529118
entropy T*S EENTRO = 0.02553071
eigenvalues EBANDS = -1476.53061753
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.49607618 eV
energy without entropy = -213.52160689 energy(sigma->0) = -213.50458642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.2739425E+01 (-0.1647015E+01)
number of electron 97.9999981 magnetization -0.0211501
augmentation part 10.2612024 magnetization -0.0402394
Broyden mixing:
rms(total) = 0.79154E+00 rms(broyden)= 0.79047E+00
rms(prec ) = 0.88941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
0.8140 1.5506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10803.37531618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29938241
PAW double counting = 6547.66845528 -6597.94795880
entropy T*S EENTRO = 0.01248956
eigenvalues EBANDS = -1391.21898271
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.75665135 eV
energy without entropy = -210.76914091 energy(sigma->0) = -210.76081454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1009915E+01 (-0.3343309E+00)
number of electron 97.9999983 magnetization 0.0030778
augmentation part 10.1793641 magnetization -0.0312807
Broyden mixing:
rms(total) = 0.44303E+00 rms(broyden)= 0.44232E+00
rms(prec ) = 0.50116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
2.2052 1.2304 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10847.58036995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00480603
PAW double counting = 7382.21517453 -7434.37944632
entropy T*S EENTRO = 0.01236950
eigenvalues EBANDS = -1346.82454953
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.74673667 eV
energy without entropy = -209.75910617 energy(sigma->0) = -209.75085984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.4531219E+00 (-0.9633510E-01)
number of electron 97.9999982 magnetization 0.0262685
augmentation part 10.1857651 magnetization -0.0482505
Broyden mixing:
rms(total) = 0.86163E-01 rms(broyden)= 0.85787E-01
rms(prec ) = 0.14504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.2567 1.3311 0.9595 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10887.60144783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02577033
PAW double counting = 8133.82919461 -8187.30488650
entropy T*S EENTRO = 0.02536261
eigenvalues EBANDS = -1307.07288708
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.29361478 eV
energy without entropy = -209.31897738 energy(sigma->0) = -209.30206898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.5253691E-01 (-0.1929567E-01)
number of electron 97.9999982 magnetization 0.0222550
augmentation part 10.1749132 magnetization 0.0191422
Broyden mixing:
rms(total) = 0.93185E-01 rms(broyden)= 0.92997E-01
rms(prec ) = 0.13409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.2635 1.3617 0.8955 0.6305 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10903.35881408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47739286
PAW double counting = 8216.97566963 -8270.45447444
entropy T*S EENTRO = 0.02306080
eigenvalues EBANDS = -1291.70919172
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.24107786 eV
energy without entropy = -209.26413866 energy(sigma->0) = -209.24876480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1528819E-01 (-0.9031603E-02)
number of electron 97.9999982 magnetization 0.0275013
augmentation part 10.1817406 magnetization -0.0182778
Broyden mixing:
rms(total) = 0.58137E-01 rms(broyden)= 0.57813E-01
rms(prec ) = 0.10549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
2.1383 1.6460 0.9378 0.9378 0.6109 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10907.72817304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54787349
PAW double counting = 8218.58971055 -8272.05393395
entropy T*S EENTRO = 0.02529087
eigenvalues EBANDS = -1287.41183667
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.22578967 eV
energy without entropy = -209.25108054 energy(sigma->0) = -209.23421996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.2706968E-01 (-0.6707817E-02)
number of electron 97.9999983 magnetization 0.0246697
augmentation part 10.1794257 magnetization 0.0195461
Broyden mixing:
rms(total) = 0.35231E-01 rms(broyden)= 0.34872E-01
rms(prec ) = 0.67872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.2768 2.2768 1.0630 1.0630 0.6944 0.6944 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10921.28710430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71766661
PAW double counting = 8185.96255748 -8239.25498022
entropy T*S EENTRO = 0.02396360
eigenvalues EBANDS = -1274.16610224
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.19871999 eV
energy without entropy = -209.22268359 energy(sigma->0) = -209.20670786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.9513695E-02 (-0.2681821E-02)
number of electron 97.9999982 magnetization 0.0152465
augmentation part 10.1823753 magnetization 0.0221196
Broyden mixing:
rms(total) = 0.32073E-01 rms(broyden)= 0.31980E-01
rms(prec ) = 0.53191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.3904 2.3904 1.1429 0.9810 0.9810 0.6242 0.5570 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10933.77599152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90041617
PAW double counting = 8166.07664006 -8219.24663835
entropy T*S EENTRO = 0.02378096
eigenvalues EBANDS = -1261.97269270
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.18920629 eV
energy without entropy = -209.21298726 energy(sigma->0) = -209.19713328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.9355811E-03 (-0.2611915E-02)
number of electron 97.9999983 magnetization 0.0108308
augmentation part 10.1765800 magnetization -0.0084724
Broyden mixing:
rms(total) = 0.37610E-01 rms(broyden)= 0.37411E-01
rms(prec ) = 0.53646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.5332 2.5332 1.3241 1.3241 0.8792 0.8792 0.6428 0.4437 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10940.58316507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98648558
PAW double counting = 8154.70004677 -8207.81640511
entropy T*S EENTRO = 0.02512275
eigenvalues EBANDS = -1255.30750587
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.19014188 eV
energy without entropy = -209.21526462 energy(sigma->0) = -209.19851612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5263755E-02 (-0.1310093E-02)
number of electron 97.9999983 magnetization 0.0199832
augmentation part 10.1773533 magnetization -0.0255766
Broyden mixing:
rms(total) = 0.26687E-01 rms(broyden)= 0.26605E-01
rms(prec ) = 0.35972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.5401 2.5401 1.3276 1.3276 0.8739 0.8739 0.6427 0.4254 0.3004 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10947.97518256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07084604
PAW double counting = 8151.31992876 -8204.40807010
entropy T*S EENTRO = 0.02541165
eigenvalues EBANDS = -1248.03361850
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.19540563 eV
energy without entropy = -209.22081728 energy(sigma->0) = -209.20387618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.5219517E-02 (-0.5975152E-03)
number of electron 97.9999983 magnetization 0.0412017
augmentation part 10.1795451 magnetization -0.0119330
Broyden mixing:
rms(total) = 0.12048E-01 rms(broyden)= 0.11894E-01
rms(prec ) = 0.18423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.8006 2.8006 1.7511 1.7511 1.2030 0.9843 0.9843 0.7470 0.6545 0.4859
0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10950.64176045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08364102
PAW double counting = 8146.89531675 -8199.96166092
entropy T*S EENTRO = 0.02581785
eigenvalues EBANDS = -1245.40725848
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.20062515 eV
energy without entropy = -209.22644300 energy(sigma->0) = -209.20923110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.6670620E-02 (-0.4364242E-03)
number of electron 97.9999983 magnetization 0.0433588
augmentation part 10.1792452 magnetization -0.0023898
Broyden mixing:
rms(total) = 0.12283E-01 rms(broyden)= 0.12265E-01
rms(prec ) = 0.15404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
4.2937 2.4829 2.0361 1.2694 1.0187 1.0187 0.9376 0.7475 0.7475 0.6479
0.4893 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10953.70530079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09324274
PAW double counting = 8145.09825600 -8198.14084318
entropy T*S EENTRO = 0.02539101
eigenvalues EBANDS = -1242.38332062
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.20729577 eV
energy without entropy = -209.23268678 energy(sigma->0) = -209.21575944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.3634596E-02 (-0.6853963E-04)
number of electron 97.9999983 magnetization 0.0404828
augmentation part 10.1796549 magnetization 0.0071225
Broyden mixing:
rms(total) = 0.12526E-01 rms(broyden)= 0.12484E-01
rms(prec ) = 0.14867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
4.5227 2.4671 2.1019 0.9848 0.9848 1.2795 0.9297 0.9297 0.8996 0.6467
0.6028 0.5099 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10954.30819865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09280422
PAW double counting = 8145.36570025 -8198.41087319
entropy T*S EENTRO = 0.02502559
eigenvalues EBANDS = -1241.78066766
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.21093036 eV
energy without entropy = -209.23595595 energy(sigma->0) = -209.21927222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7437966E-02 (-0.1397870E-03)
number of electron 97.9999982 magnetization 0.0375341
augmentation part 10.1802814 magnetization 0.0167103
Broyden mixing:
rms(total) = 0.13824E-01 rms(broyden)= 0.13773E-01
rms(prec ) = 0.17738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
5.0073 2.4690 2.1866 1.1897 1.1897 1.2951 0.9737 0.9737 0.9001 0.6768
0.6768 0.6446 0.3421 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10954.79706382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08333188
PAW double counting = 8146.42917414 -8199.48273242
entropy T*S EENTRO = 0.02520012
eigenvalues EBANDS = -1241.28155731
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.21836833 eV
energy without entropy = -209.24356845 energy(sigma->0) = -209.22676837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.5511264E-02 (-0.1495264E-03)
number of electron 97.9999983 magnetization 0.0403425
augmentation part 10.1793734 magnetization 0.0174688
Broyden mixing:
rms(total) = 0.70069E-02 rms(broyden)= 0.69749E-02
rms(prec ) = 0.83019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
5.7705 2.6502 2.1426 1.5910 1.0643 1.0643 1.1086 1.1086 0.8730 0.8730
0.7964 0.6741 0.6179 0.4936 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.43634979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07546121
PAW double counting = 8147.79580406 -8200.85502762
entropy T*S EENTRO = 0.02560704
eigenvalues EBANDS = -1240.63465357
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.22387959 eV
energy without entropy = -209.24948664 energy(sigma->0) = -209.23241527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.2902462E-02 (-0.3454389E-04)
number of electron 97.9999983 magnetization 0.0428096
augmentation part 10.1791404 magnetization 0.0153662
Broyden mixing:
rms(total) = 0.36183E-02 rms(broyden)= 0.35899E-02
rms(prec ) = 0.45472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
6.3520 2.8524 2.1399 2.1399 1.1170 1.1170 1.2072 1.2072 0.9257 0.9257
0.7528 0.7528 0.3421 0.4906 0.6460 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.75105320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07086751
PAW double counting = 8148.23671434 -8201.29801650
entropy T*S EENTRO = 0.02582300
eigenvalues EBANDS = -1240.31639628
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.22678205 eV
energy without entropy = -209.25260505 energy(sigma->0) = -209.23538972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.2885751E-02 (-0.3596125E-04)
number of electron 97.9999983 magnetization 0.0412615
augmentation part 10.1791573 magnetization 0.0138061
Broyden mixing:
rms(total) = 0.15818E-02 rms(broyden)= 0.15639E-02
rms(prec ) = 0.23092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
7.2021 3.4042 2.2910 2.0922 1.1258 1.1258 1.3203 1.3203 0.9692 0.9692
0.3421 0.8832 0.7472 0.7472 0.4913 0.6455 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.90103781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06550827
PAW double counting = 8149.23415144 -8202.30103428
entropy T*S EENTRO = 0.02582439
eigenvalues EBANDS = -1240.15835890
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.22966780 eV
energy without entropy = -209.25549220 energy(sigma->0) = -209.23827594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1424128E-02 (-0.8852399E-05)
number of electron 97.9999983 magnetization 0.0393068
augmentation part 10.1790218 magnetization 0.0105850
Broyden mixing:
rms(total) = 0.14163E-02 rms(broyden)= 0.14071E-02
rms(prec ) = 0.18428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
7.5832 3.6883 2.2580 1.8647 1.8647 1.1202 1.1202 1.1968 1.1968 0.9684
0.9684 0.3421 0.7699 0.7699 0.4913 0.6867 0.6508 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.97281941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06391655
PAW double counting = 8149.57992614 -8202.64810676
entropy T*S EENTRO = 0.02587905
eigenvalues EBANDS = -1240.08516659
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.23109193 eV
energy without entropy = -209.25697098 energy(sigma->0) = -209.23971828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7607051E-03 (-0.6169647E-05)
number of electron 97.9999983 magnetization 0.0390979
augmentation part 10.1789705 magnetization 0.0091747
Broyden mixing:
rms(total) = 0.13356E-02 rms(broyden)= 0.13332E-02
rms(prec ) = 0.17308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
7.7088 4.0074 2.1994 2.1994 1.9401 1.1153 1.1153 1.4261 1.1639 0.9997
0.9997 0.3421 0.9197 0.7725 0.7725 0.4912 0.6470 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.97052886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06256679
PAW double counting = 8148.99943065 -8202.06541639
entropy T*S EENTRO = 0.02590502
eigenvalues EBANDS = -1240.08908892
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.23185264 eV
energy without entropy = -209.25775765 energy(sigma->0) = -209.24048764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.4687864E-03 (-0.3871389E-05)
number of electron 97.9999983 magnetization 0.0393086
augmentation part 10.1789705 magnetization 0.0092113
Broyden mixing:
rms(total) = 0.88144E-03 rms(broyden)= 0.88054E-03
rms(prec ) = 0.11985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
7.6938 4.4967 2.4575 2.4575 1.8155 1.8155 1.1139 1.1139 1.0942 1.0942
1.0014 1.0014 0.3421 0.7629 0.7629 0.7826 0.4913 0.6624 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.95532145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06167555
PAW double counting = 8148.86016590 -8201.92531745
entropy T*S EENTRO = 0.02588020
eigenvalues EBANDS = -1240.10468324
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.23232142 eV
energy without entropy = -209.25820162 energy(sigma->0) = -209.24094816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1741758E-03 (-0.1729940E-05)
number of electron 97.9999983 magnetization 0.0388911
augmentation part 10.1790426 magnetization 0.0104831
Broyden mixing:
rms(total) = 0.51686E-03 rms(broyden)= 0.50604E-03
rms(prec ) = 0.61640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
7.9256 5.0492 2.5364 2.5364 1.8509 1.8509 1.1130 1.1130 1.2572 1.2572
0.9533 0.9533 0.3421 0.8271 0.8271 0.4913 0.7324 0.7324 0.6312 0.6312
0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.94607447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06128619
PAW double counting = 8148.91124089 -8201.97645756
entropy T*S EENTRO = 0.02583389
eigenvalues EBANDS = -1240.11360361
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.23249560 eV
energy without entropy = -209.25832949 energy(sigma->0) = -209.24110690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.7879179E-04 (-0.6624464E-06)
number of electron 97.9999983 magnetization 0.0388911
augmentation part 10.1790426 magnetization 0.0104831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6901.79530877
-Hartree energ DENC = -10955.95365448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06132828
PAW double counting = 8148.92314237 -8201.98850977
entropy T*S EENTRO = 0.02583586
eigenvalues EBANDS = -1240.10599573
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.23257439 eV
energy without entropy = -209.25841025 energy(sigma->0) = -209.24118634
--------------------------------------------------------------------------------------------------------
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)
1-110.5960 2 -58.8069 3 -58.2857 4 -58.2073 5 -58.4852
6 -58.5264 7 -58.3946 8 -58.6966 9 -58.2732 10 -58.2734
11 -72.5256 12 -72.3584 13 -72.2525 14 -41.5999 15 -41.0867
16 -40.8846 17 -41.2250 18 -41.5380 19 -41.5507 20 -41.2602
21 -41.5943 22 -41.4584 23 -41.2100 24 -40.4939 25 -40.6616
26 -41.2834 27 -41.2947 28 -41.0759 29 -41.8558 30 -41.8795
31 -42.3596 32 -41.5492 33 -41.6246 34 -41.5389 35 -41.5100
36 -41.4468 37 -41.5175 38 -42.8983 39 -43.2057 40 -41.8592
41 -77.6755
E-fermi : -3.7235 XC(G=0): -1.3002 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3612 1.00000
2 -25.2416 1.00000
3 -25.1241 1.00000
4 -25.0041 1.00000
5 -24.9812 1.00000
6 -21.9170 1.00000
7 -21.5705 1.00000
8 -20.9409 1.00000
9 -20.1745 1.00000
10 -19.4690 1.00000
11 -16.9691 1.00000
12 -16.9017 1.00000
13 -16.7725 1.00000
14 -16.7141 1.00000
15 -15.2561 1.00000
16 -14.8114 1.00000
17 -14.4637 1.00000
18 -14.0114 1.00000
19 -11.8208 1.00000
20 -11.6838 1.00000
21 -11.0798 1.00000
22 -10.7256 1.00000
23 -10.6346 1.00000
24 -10.3975 1.00000
25 -10.2411 1.00000
26 -10.1637 1.00000
27 -10.0118 1.00000
28 -9.8096 1.00000
29 -9.7064 1.00000
30 -9.4642 1.00000
31 -9.2800 1.00000
32 -9.1765 1.00000
33 -8.9994 1.00000
34 -8.8389 1.00000
35 -8.7504 1.00000
36 -8.7119 1.00000
37 -8.3174 1.00000
38 -8.1932 1.00000
39 -8.1696 1.00000
40 -8.1076 1.00000
41 -8.0280 1.00000
42 -7.8943 1.00000
43 -7.4112 1.00000
44 -6.2558 1.00000
45 -5.6936 1.00000
46 -4.5898 1.00000
47 -4.4435 1.00000
48 -3.9792 1.03505
49 -3.8788 0.98374
50 -2.7289 -0.00000
51 -0.4068 -0.00000
52 -0.0506 -0.00000
53 0.0293 -0.00000
54 0.1060 -0.00000
55 0.2207 -0.00000
56 0.3087 -0.00000
57 0.4140 -0.00000
58 0.5747 -0.00000
59 0.6245 -0.00000
60 0.7443 -0.00000
61 0.7930 -0.00000
62 0.9161 -0.00000
63 0.9804 -0.00000
64 1.1179 -0.00000
65 1.1520 -0.00000
66 1.1960 -0.00000
67 1.2274 -0.00000
68 1.2891 -0.00000
69 1.3321 -0.00000
70 1.4125 -0.00000
71 1.4304 -0.00000
72 1.4892 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3609 1.00000
2 -25.2419 1.00000
3 -25.1258 1.00000
4 -25.0050 1.00000
5 -24.9820 1.00000
6 -21.9431 1.00000
7 -21.5426 1.00000
8 -20.9005 1.00000
9 -20.1740 1.00000
10 -19.4692 1.00000
11 -16.9739 1.00000
12 -16.9023 1.00000
13 -16.7721 1.00000
14 -16.7108 1.00000
15 -15.2540 1.00000
16 -14.8232 1.00000
17 -14.4450 1.00000
18 -14.0077 1.00000
19 -11.8177 1.00000
20 -11.6928 1.00000
21 -11.0784 1.00000
22 -10.7237 1.00000
23 -10.6324 1.00000
24 -10.4107 1.00000
25 -10.2477 1.00000
26 -10.1519 1.00000
27 -9.9995 1.00000
28 -9.8051 1.00000
29 -9.7050 1.00000
30 -9.4568 1.00000
31 -9.2796 1.00000
32 -9.1768 1.00000
33 -9.0012 1.00000
34 -8.8453 1.00000
35 -8.7555 1.00000
36 -8.7051 1.00000
37 -8.3160 1.00000
38 -8.1857 1.00000
39 -8.1668 1.00000
40 -8.1068 1.00000
41 -8.0264 1.00000
42 -7.8975 1.00000
43 -7.4057 1.00000
44 -6.2506 1.00000
45 -5.6503 1.00000
46 -4.5920 1.00000
47 -4.4329 1.00000
48 -3.9502 1.03401
49 -3.8566 0.94720
50 -2.7154 -0.00000
51 -0.4078 -0.00000
52 -0.0560 -0.00000
53 0.0235 -0.00000
54 0.1060 -0.00000
55 0.2224 -0.00000
56 0.3034 -0.00000
57 0.4165 -0.00000
58 0.5771 -0.00000
59 0.6210 -0.00000
60 0.7294 -0.00000
61 0.7831 -0.00000
62 0.9293 -0.00000
63 0.9942 -0.00000
64 1.1003 -0.00000
65 1.1490 -0.00000
66 1.1840 -0.00000
67 1.2277 -0.00000
68 1.2853 -0.00000
69 1.3474 -0.00000
70 1.4104 -0.00000
71 1.4151 -0.00000
72 1.5026 -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
-24.737 -0.055 0.047 -0.035 0.001 7.410 0.026 -0.022
-0.055 -24.717 -0.027 -0.037 0.035 0.026 7.401 0.013
0.047 -0.027 -24.720 -0.027 0.013 -0.022 0.013 7.403
-0.035 -0.037 -0.027 -24.742 -0.053 0.017 0.018 0.013
0.001 0.035 0.013 -0.053 -24.728 -0.000 -0.017 -0.006
7.410 0.026 -0.022 0.017 -0.000 2.488 -0.011 0.011
0.026 7.401 0.013 0.018 -0.017 -0.011 2.493 -0.005
-0.022 0.013 7.403 0.013 -0.006 0.011 -0.005 2.492
0.017 0.018 0.013 7.413 0.025 -0.007 -0.009 -0.006
-0.000 -0.017 -0.006 0.025 7.407 -0.000 0.008 0.004
-0.003 -0.002 0.000 -0.003 -0.002 0.002 0.004 0.001
0.009 0.007 -0.000 0.010 0.004 -0.005 -0.007 -0.001
0.004 0.015 -0.001 -0.000 -0.002 -0.008 -0.006 0.004
-0.000 0.003 0.017 0.004 -0.000 0.000 -0.005 -0.008
0.003 -0.000 -0.002 0.015 0.004 -0.008 0.000 0.005
0.007 0.024 -0.002 -0.000 -0.002 -0.013 -0.010 0.007
-0.000 0.005 0.025 0.007 -0.000 0.000 -0.008 -0.012
0.005 -0.000 -0.003 0.023 0.006 -0.014 0.000 0.008
pseudopotential strength for first ion, spin component: 2
-24.737 -0.055 0.047 -0.035 0.001 7.411 0.026 -0.022
-0.055 -24.717 -0.027 -0.037 0.035 0.026 7.402 0.013
0.047 -0.027 -24.720 -0.027 0.013 -0.022 0.013 7.403
-0.035 -0.037 -0.027 -24.742 -0.053 0.017 0.018 0.013
0.001 0.035 0.013 -0.053 -24.728 -0.000 -0.017 -0.006
7.411 0.026 -0.022 0.017 -0.000 2.488 -0.011 0.011
0.026 7.402 0.013 0.018 -0.017 -0.011 2.493 -0.005
-0.022 0.013 7.403 0.013 -0.006 0.011 -0.005 2.492
0.017 0.018 0.013 7.413 0.025 -0.007 -0.009 -0.006
-0.000 -0.017 -0.006 0.025 7.407 -0.000 0.008 0.004
-0.003 -0.002 -0.000 -0.003 -0.002 0.002 0.004 0.001
0.009 0.007 -0.000 0.010 0.004 -0.005 -0.007 -0.001
0.004 0.015 -0.001 -0.000 -0.002 -0.008 -0.006 0.004
-0.000 0.003 0.017 0.004 -0.000 0.000 -0.005 -0.008
0.003 -0.000 -0.002 0.015 0.004 -0.008 0.000 0.005
0.007 0.024 -0.002 -0.000 -0.002 -0.012 -0.010 0.007
-0.000 0.005 0.025 0.007 -0.000 0.000 -0.008 -0.012
0.005 -0.000 -0.003 0.023 0.006 -0.014 0.000 0.008
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 1816.02701 1538.66628 3547.09567 -318.88651 -627.62019 -43.54588
Hartree 3222.21816 2851.60028 4882.20783 -251.66387 -520.30708 23.44143
E(xc) -383.75563 -383.57586 -384.06688 -0.14316 -0.18442 -0.36206
Local -6091.78645 -5442.20849 -9501.74988 569.42073 1145.58924 10.50234
n-local -110.11627 -103.14031 -113.60772 -3.03400 -1.39615 -2.95415
augment 191.11504 190.66787 191.37024 0.62329 0.27508 1.02724
Kinetic 1335.96352 1337.11931 1373.33352 3.27082 -5.16162 13.61350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1854079 1.2782795 6.7319790 -0.4127084 -8.8051383 1.7224206
in kB -3.8857704 0.6068238 3.1957997 -0.1959206 -4.1799683 0.8176662
external PRESSURE = -0.0277156 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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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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.601E+01 -.221E+01 -.293E+02 -.114E-12 -.398E-12 0.156E-12 -.601E+01 0.222E+01 0.292E+02 0.199E-02 -.171E-01 0.438E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.22124 9.34197 6.74243 1.679046 1.180706 -0.374632
5.27025 10.19332 7.12465 -0.306527 0.550806 0.274362
7.46099 10.95646 4.26271 -0.149126 -0.492375 -0.582257
8.14557 8.57155 3.89069 -0.298454 3.018119 1.124828
8.58773 9.75330 10.49883 0.188277 -0.774165 -0.379141
7.57808 7.48783 10.70963 -0.892056 -0.497267 0.108882
8.61631 6.59291 7.10827 -1.333998 0.523163 0.076224
6.10893 6.42563 6.46193 3.795877 1.196996 0.903105
4.77457 9.71518 8.46345 0.069638 -0.005410 0.243938
4.21343 10.00758 6.04663 0.222799 -0.083405 -0.235237
7.34169 7.43678 7.09872 -1.659330 -5.098438 -1.162949
8.70272 8.32115 10.39182 -1.878015 1.108960 0.388474
7.42715 9.67030 4.84872 0.831323 -3.846348 -3.853697
6.99725 11.59475 4.99366 -0.361181 1.098039 0.132499
6.85371 10.84708 3.35677 -0.152714 0.843799 -0.461675
8.46788 11.32882 4.00331 0.086496 0.056155 0.106504
8.82186 9.17740 3.32171 0.680170 0.761468 -0.616778
7.70503 7.95139 3.13231 -1.888727 -0.139527 -0.279793
8.81948 7.91562 4.35693 0.822571 -0.961077 1.726546
8.51691 10.12860 9.46862 -0.195555 1.045360 -0.085994
9.54137 9.98258 10.94628 0.474041 1.367917 0.135429
7.76890 10.12285 11.14232 0.041869 -0.174531 -0.149501
7.99197 6.57703 11.16736 -0.449529 -0.199517 0.227741
7.04563 7.17009 9.76972 0.011335 0.113459 0.472432
6.71424 7.94166 11.41887 2.074960 -0.552348 -1.112060
9.40656 7.18295 6.69207 0.922505 0.506927 -0.243859
8.57756 5.64063 6.53030 -0.391934 0.536415 0.044196
8.86013 6.32618 8.13823 0.109363 -0.038479 0.327645
6.50562 5.48656 6.74788 0.544735 -1.253690 0.528230
5.96824 6.31291 5.40877 0.389996 0.874717 -1.362146
5.17201 6.43472 6.88749 -2.301741 1.011780 1.557997
3.85330 10.26867 8.69750 -0.122625 -0.138518 0.290043
5.53384 9.90003 9.23142 -0.144325 -0.001874 0.337494
4.56636 8.63308 8.44293 -0.097602 0.085444 0.116962
3.91927 8.94981 5.97024 -0.094846 0.052066 -0.122056
4.56886 10.35528 5.07001 -0.060848 -0.079466 -0.151046
3.31363 10.60654 6.30945 0.202881 -0.189589 0.019346
9.35645 10.08013 7.50829 0.313077 0.166090 3.362181
9.66673 8.10020 10.40780 0.613076 -1.434299 0.462527
5.52120 11.25602 7.17321 -0.021798 0.339151 0.150844
9.67103 10.15844 6.63752 -1.273104 -0.477212 -1.945608
-----------------------------------------------------------------------------------
total drift: 0.009805 -0.004614 -0.014047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -209.2325743918 eV
energy without entropy= -209.2584102498 energy(sigma->0) = -209.24118634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.959 1.076 10.062 12.097
2 0.669 1.440 0.028 2.137
3 0.676 1.506 0.040 2.222
4 0.669 1.479 0.029 2.176
5 0.673 1.494 0.037 2.205
6 0.659 1.440 0.035 2.134
7 0.669 1.463 0.031 2.163
8 0.677 1.471 0.027 2.175
9 0.674 1.509 0.028 2.211
10 0.672 1.497 0.026 2.195
11 0.968 2.046 0.012 3.026
12 0.936 2.274 0.027 3.237
13 0.968 2.127 0.019 3.114
14 0.172 0.002 0.000 0.175
15 0.168 0.002 0.000 0.170
16 0.165 0.002 0.000 0.167
17 0.172 0.002 0.000 0.175
18 0.169 0.002 0.000 0.172
19 0.175 0.003 0.000 0.178
20 0.168 0.002 0.000 0.171
21 0.172 0.002 0.000 0.174
22 0.164 0.002 0.000 0.166
23 0.166 0.002 0.000 0.169
24 0.162 0.002 0.000 0.164
25 0.147 0.001 0.000 0.148
26 0.171 0.002 0.000 0.174
27 0.163 0.002 0.000 0.165
28 0.168 0.002 0.000 0.171
29 0.175 0.003 0.000 0.178
30 0.171 0.002 0.000 0.173
31 0.180 0.003 0.000 0.183
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.169
34 0.165 0.002 0.000 0.167
35 0.165 0.002 0.000 0.167
36 0.165 0.002 0.000 0.167
37 0.162 0.002 0.000 0.164
38 0.175 0.007 0.001 0.183
39 0.170 0.005 0.000 0.175
40 0.168 0.002 0.000 0.170
41 1.282 2.798 0.011 4.091
--------------------------------------------------
tot 15.68 23.69 10.41 49.78
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.004 0.001 -0.005
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.001 0.000 -0.001
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 -0.001 -0.000 -0.001
12 -0.001 -0.020 0.000 -0.021
13 0.001 0.037 -0.000 0.038
14 0.000 -0.000 0.000 0.000
15 0.001 0.000 0.000 0.001
16 0.001 -0.000 0.000 0.001
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 -0.001 -0.000 -0.000 -0.001
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 -0.001 -0.000 -0.000 -0.001
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 0.000 -0.000 -0.000 0.000
40 0.000 -0.000 -0.000 0.000
41 0.000 0.014 0.000 0.014
--------------------------------------------------
tot -0.00 0.02 0.00 0.02
total amount of memory used by VASP MPI-rank0 319262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5284. 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): 383.556
User time (sec): 349.330
System time (sec): 34.226
Elapsed time (sec): 384.794
Maximum memory used (kb): 962304.
Average memory used (kb): N/A
Minor page faults: 315515
Major page faults: 0
Voluntary context switches: 11090