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 22:47:25
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 0.485 0.628 0.422- 11 2.02 13 2.02 41 2.03 2 2.20
2 0.362 0.696 0.462- 40 1.10 9 1.52 10 1.53 1 2.20
3 0.487 0.715 0.242- 14 1.09 15 1.10 16 1.11 13 1.43
4 0.541 0.565 0.240- 19 1.11 17 1.13 18 1.13 13 1.46
5 0.572 0.624 0.732- 21 1.09 20 1.10 22 1.11 12 1.44
6 0.497 0.480 0.729- 23 1.11 24 1.11 25 1.12 12 1.46
7 0.577 0.455 0.470- 26 1.10 28 1.12 27 1.12 11 1.44
8 0.421 0.438 0.444- 31 1.11 29 1.12 30 1.14 11 1.46
9 0.341 0.677 0.560- 33 1.10 34 1.10 32 1.10 2 1.52
10 0.282 0.677 0.402- 36 1.10 35 1.10 37 1.11 2 1.53
11 0.492 0.501 0.465- 7 1.44 8 1.46 1 2.02
12 0.581 0.529 0.733- 39 1.01 5 1.44 6 1.46
13 0.488 0.631 0.287- 3 1.43 4 1.46 1 2.02
14 0.447 0.762 0.280- 3 1.09
15 0.457 0.706 0.176- 3 1.10
16 0.554 0.745 0.233- 3 1.11
17 0.611 0.588 0.227- 4 1.13
18 0.515 0.544 0.173- 4 1.13
19 0.548 0.501 0.277- 4 1.11
20 0.557 0.645 0.663- 5 1.10
21 0.637 0.651 0.751- 5 1.09
22 0.520 0.651 0.777- 5 1.11
23 0.512 0.409 0.742- 6 1.11
24 0.472 0.484 0.660- 6 1.11
25 0.443 0.503 0.775- 6 1.12
26 0.632 0.504 0.471- 7 1.10
27 0.591 0.409 0.413- 7 1.12
28 0.584 0.414 0.532- 7 1.12
29 0.420 0.382 0.494- 8 1.12
30 0.424 0.403 0.377- 8 1.14
31 0.352 0.466 0.445- 8 1.11
32 0.282 0.717 0.580- 9 1.10
33 0.397 0.694 0.603- 9 1.10
34 0.325 0.606 0.570- 9 1.10
35 0.260 0.608 0.408- 10 1.10
36 0.298 0.690 0.332- 10 1.10
37 0.225 0.720 0.421- 10 1.11
38 0.613 0.681 0.513- 41 0.97
39 0.622 0.509 0.782- 12 1.01
40 0.380 0.767 0.455- 2 1.10
41 0.604 0.685 0.449- 38 0.97 1 2.03
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)
0.484874540 0.627731660 0.421683820
0.361937580 0.696243810 0.462465890
0.487422070 0.715051540 0.242470570
0.541364340 0.564889100 0.240175510
0.571555720 0.624068300 0.731895680
0.496891270 0.479535080 0.729477870
0.577095880 0.455465450 0.470319180
0.420882720 0.437698620 0.444205850
0.340601650 0.677149970 0.559731380
0.282345730 0.677365050 0.401928570
0.492162470 0.500502150 0.465118560
0.580797510 0.528639290 0.732657490
0.487722710 0.630838740 0.287047180
0.446874830 0.762449970 0.280377410
0.456836940 0.706155730 0.176132750
0.554425920 0.745185660 0.232598000
0.611483820 0.588497930 0.226620670
0.515072230 0.544333960 0.172681930
0.548219990 0.501118320 0.276989550
0.556717770 0.645112620 0.663225170
0.636661440 0.650703090 0.751266220
0.519967210 0.651347000 0.777331580
0.512371850 0.408622100 0.742445230
0.472144110 0.483580890 0.659908180
0.442928900 0.502865900 0.775317310
0.632210710 0.503997870 0.471333520
0.591109970 0.408903240 0.413452670
0.584392620 0.414389290 0.531935270
0.420291520 0.382117900 0.494127780
0.424124120 0.402761810 0.377143740
0.352136850 0.465783160 0.445451950
0.282389600 0.716979120 0.580446580
0.396840300 0.694072830 0.603434020
0.324844820 0.606265580 0.570357920
0.260373300 0.607609720 0.407836860
0.297610310 0.690302750 0.331536510
0.225329740 0.720288620 0.420760740
0.612504780 0.680923040 0.513202040
0.622069190 0.509354560 0.782274200
0.380464420 0.766767340 0.455302460
0.604195080 0.684594870 0.449296360
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)
0.48487454 0.62773166 0.42168382
0.36193758 0.69624381 0.46246589
0.48742207 0.71505154 0.24247057
0.54136434 0.56488910 0.24017551
0.57155572 0.62406830 0.73189568
0.49689127 0.47953508 0.72947787
0.57709588 0.45546545 0.47031918
0.42088272 0.43769862 0.44420585
0.34060165 0.67714997 0.55973138
0.28234573 0.67736505 0.40192857
0.49216247 0.50050215 0.46511856
0.58079751 0.52863929 0.73265749
0.48772271 0.63083874 0.28704718
0.44687483 0.76244997 0.28037741
0.45683694 0.70615573 0.17613275
0.55442592 0.74518566 0.23259800
0.61148382 0.58849793 0.22662067
0.51507223 0.54433396 0.17268193
0.54821999 0.50111832 0.27698955
0.55671777 0.64511262 0.66322517
0.63666144 0.65070309 0.75126622
0.51996721 0.65134700 0.77733158
0.51237185 0.40862210 0.74244523
0.47214411 0.48358089 0.65990818
0.44292890 0.50286590 0.77531731
0.63221071 0.50399787 0.47133352
0.59110997 0.40890324 0.41345267
0.58439262 0.41438929 0.53193527
0.42029152 0.38211790 0.49412778
0.42412412 0.40276181 0.37714374
0.35213685 0.46578316 0.44545195
0.28238960 0.71697912 0.58044658
0.39684030 0.69407283 0.60343402
0.32484482 0.60626558 0.57035792
0.26037330 0.60760972 0.40783686
0.29761031 0.69030275 0.33153651
0.22532974 0.72028862 0.42076074
0.61250478 0.68092304 0.51320204
0.62206919 0.50935456 0.78227420
0.38046442 0.76676734 0.45530246
0.60419508 0.68459487 0.44929636
position of ions in cartesian coordinates (Angst):
7.27311810 9.41597490 6.32525730
5.42906370 10.44365715 6.93698835
7.31133105 10.72577310 3.63705855
8.12046510 8.47333650 3.60263265
8.57333580 9.36102450 10.97843520
7.45336905 7.19302620 10.94216805
8.65643820 6.83198175 7.05478770
6.31324080 6.56547930 6.66308775
5.10902475 10.15724955 8.39597070
4.23518595 10.16047575 6.02892855
7.38243705 7.50753225 6.97677840
8.71196265 7.92958935 10.98986235
7.31584065 9.46258110 4.30570770
6.70312245 11.43674955 4.20566115
6.85255410 10.59233595 2.64199125
8.31638880 11.17778490 3.48897000
9.17225730 8.82746895 3.39931005
7.72608345 8.16500940 2.59022895
8.22329985 7.51677480 4.15484325
8.35076655 9.67668930 9.94837755
9.54992160 9.76054635 11.26899330
7.79950815 9.77020500 11.65997370
7.68557775 6.12933150 11.13667845
7.08216165 7.25371335 9.89862270
6.64393350 7.54298850 11.62975965
9.48316065 7.55996805 7.07000280
8.86664955 6.13354860 6.20179005
8.76588930 6.21583935 7.97902905
6.30437280 5.73176850 7.41191670
6.36186180 6.04142715 5.65715610
5.28205275 6.98674740 6.68177925
4.23584400 10.75468680 8.70669870
5.95260450 10.41109245 9.05151030
4.87267230 9.09398370 8.55536880
3.90559950 9.11414580 6.11755290
4.46415465 10.35454125 4.97304765
3.37994610 10.80432930 6.31141110
9.18757170 10.21384560 7.69803060
9.33103785 7.64031840 11.73411300
5.70696630 11.50151010 6.82953690
9.06292620 10.26892305 6.73944540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 319267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization -0.0500000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2769
Maximum index for augmentation-charges 2187 (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 : 360
total energy-change (2. order) : 0.6989596E+03 (-0.2665651E+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 = 6742.72144761
-Hartree energ DENC = -10375.72549940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40834835
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.00781367
eigenvalues EBANDS = -737.47983085
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.95961127 eV
energy without entropy = 698.96742493 energy(sigma->0) = 698.96221582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6777092E+03 (-0.6483063E+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 = 6742.72144761
-Hartree energ DENC = -10375.72549940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40834835
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01199059
eigenvalues EBANDS = -1415.20879791
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.25044847 eV
energy without entropy = 21.23845788 energy(sigma->0) = 21.24645161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2407696E+03 (-0.2393110E+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 = 6742.72144761
-Hartree energ DENC = -10375.72549940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40834835
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01314125
eigenvalues EBANDS = -1655.97951898
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.51912194 eV
energy without entropy = -219.53226319 energy(sigma->0) = -219.52350236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1996580E+02 (-0.1988844E+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 = 6742.72144761
-Hartree energ DENC = -10375.72549940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40834835
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02251490
eigenvalues EBANDS = -1675.95469711
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.48492642 eV
energy without entropy = -239.50744132 energy(sigma->0) = -239.49243138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4890970E+00 (-0.4888262E+00)
number of electron 98.0000066 magnetization -0.0413519
augmentation part 10.9722097 magnetization -0.0294824
Broyden mixing:
rms(total) = 0.25944E+01 rms(broyden)= 0.25921E+01
rms(prec ) = 0.30648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10375.72549940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40834835
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02264306
eigenvalues EBANDS = -1676.44392231
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.97402346 eV
energy without entropy = -239.99666652 energy(sigma->0) = -239.98157115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) : 0.2157792E+02 (-0.4642292E+01)
number of electron 98.0000063 magnetization -0.0301754
augmentation part 10.3859462 magnetization -0.0255699
Broyden mixing:
rms(total) = 0.12808E+01 rms(broyden)= 0.12804E+01
rms(prec ) = 0.14341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10564.25059714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.85743813
PAW double counting = 5147.77557566 -5195.47818302
entropy T*S EENTRO = 0.01492498
eigenvalues EBANDS = -1477.04667714
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.39610060 eV
energy without entropy = -218.41102558 energy(sigma->0) = -218.40107560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2920129E+01 (-0.9757564E+00)
number of electron 98.0000064 magnetization -0.0227134
augmentation part 10.2557595 magnetization -0.0102019
Broyden mixing:
rms(total) = 0.69174E+00 rms(broyden)= 0.69156E+00
rms(prec ) = 0.75524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
1.2499 1.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10661.69447681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46037295
PAW double counting = 6763.73808659 -6813.92367409
entropy T*S EENTRO = 0.02785020
eigenvalues EBANDS = -1379.81554833
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.47597158 eV
energy without entropy = -215.50382177 energy(sigma->0) = -215.48525498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.8210080E+00 (-0.1721475E+00)
number of electron 98.0000063 magnetization -0.0150326
augmentation part 10.2579934 magnetization -0.0169009
Broyden mixing:
rms(total) = 0.17410E+00 rms(broyden)= 0.17400E+00
rms(prec ) = 0.22765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
2.2804 1.0416 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10712.16752970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57952480
PAW double counting = 7987.83174962 -8040.39213915
entropy T*S EENTRO = 0.01518668
eigenvalues EBANDS = -1329.25317376
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.65496359 eV
energy without entropy = -214.67015027 energy(sigma->0) = -214.66002582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1479499E+00 (-0.3263769E-01)
number of electron 98.0000064 magnetization -0.0076685
augmentation part 10.2409551 magnetization -0.0211515
Broyden mixing:
rms(total) = 0.70342E-01 rms(broyden)= 0.70199E-01
rms(prec ) = 0.11655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
2.2679 1.3353 0.9846 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10737.41300585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68187666
PAW double counting = 8284.74339732 -8337.52567556
entropy T*S EENTRO = 0.02812955
eigenvalues EBANDS = -1304.75315377
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.50701373 eV
energy without entropy = -214.53514328 energy(sigma->0) = -214.51639025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.2496203E-01 (-0.8551465E-02)
number of electron 98.0000064 magnetization 0.0004670
augmentation part 10.2358629 magnetization -0.0119628
Broyden mixing:
rms(total) = 0.52744E-01 rms(broyden)= 0.52630E-01
rms(prec ) = 0.95477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.0700 1.8589 1.0231 1.0231 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10746.81825008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88232992
PAW double counting = 8291.46134788 -8344.19937356
entropy T*S EENTRO = 0.02866142
eigenvalues EBANDS = -1295.56818521
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48205170 eV
energy without entropy = -214.51071313 energy(sigma->0) = -214.49160551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.1614691E-01 (-0.8127213E-02)
number of electron 98.0000064 magnetization 0.0116634
augmentation part 10.2363468 magnetization -0.0109279
Broyden mixing:
rms(total) = 0.36189E-01 rms(broyden)= 0.36092E-01
rms(prec ) = 0.70171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.0392 2.0392 1.0616 1.0616 0.8886 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10756.83679598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00427758
PAW double counting = 8264.60043461 -8317.27945538
entropy T*S EENTRO = 0.02743786
eigenvalues EBANDS = -1285.71322140
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.46590479 eV
energy without entropy = -214.49334265 energy(sigma->0) = -214.47505074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1323788E-01 (-0.2223630E-02)
number of electron 98.0000064 magnetization 0.0316179
augmentation part 10.2376129 magnetization -0.0141262
Broyden mixing:
rms(total) = 0.20817E-01 rms(broyden)= 0.20788E-01
rms(prec ) = 0.45842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.3081 2.3081 1.1529 1.1529 0.8780 0.8780 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10768.13004348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19225187
PAW double counting = 8250.24024711 -8302.86816074
entropy T*S EENTRO = 0.03179236
eigenvalues EBANDS = -1274.65017195
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.45266691 eV
energy without entropy = -214.48445926 energy(sigma->0) = -214.46326436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3476537E-02 (-0.1717772E-02)
number of electron 98.0000064 magnetization 0.0536818
augmentation part 10.2376436 magnetization -0.0200256
Broyden mixing:
rms(total) = 0.18548E-01 rms(broyden)= 0.18482E-01
rms(prec ) = 0.31698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.6982 2.6982 1.2312 1.2312 1.1258 1.1258 0.6636 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10779.82174179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35881741
PAW double counting = 8228.73586520 -8281.26699477
entropy T*S EENTRO = 0.03205862
eigenvalues EBANDS = -1263.21861297
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.44919037 eV
energy without entropy = -214.48124899 energy(sigma->0) = -214.45987658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.9906957E-04 (-0.9750627E-03)
number of electron 98.0000064 magnetization 0.0815826
augmentation part 10.2363672 magnetization -0.0267270
Broyden mixing:
rms(total) = 0.20282E-01 rms(broyden)= 0.20160E-01
rms(prec ) = 0.28914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
2.7120 2.7120 1.2839 1.2839 1.1168 1.1168 0.6638 0.5185 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10785.87130539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41722121
PAW double counting = 8215.79530545 -8268.26318520
entropy T*S EENTRO = 0.03257295
eigenvalues EBANDS = -1257.29111824
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.44909130 eV
energy without entropy = -214.48166425 energy(sigma->0) = -214.45994895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.2602802E-02 (-0.3517683E-03)
number of electron 98.0000064 magnetization 0.0978623
augmentation part 10.2361941 magnetization -0.0129453
Broyden mixing:
rms(total) = 0.17220E-01 rms(broyden)= 0.17203E-01
rms(prec ) = 0.23518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
3.6032 2.5416 1.6195 1.6195 0.9954 0.9954 0.7720 0.7720 0.6343 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10789.27505683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44436482
PAW double counting = 8216.22829711 -8268.67215286
entropy T*S EENTRO = 0.03220940
eigenvalues EBANDS = -1253.94077366
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.45169410 eV
energy without entropy = -214.48390350 energy(sigma->0) = -214.46243057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3863884E-02 (-0.4156976E-03)
number of electron 98.0000064 magnetization 0.1066009
augmentation part 10.2362433 magnetization 0.0088786
Broyden mixing:
rms(total) = 0.15705E-01 rms(broyden)= 0.15672E-01
rms(prec ) = 0.18147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
3.9572 2.5359 1.8804 1.5510 1.0224 1.0224 0.9522 0.6345 0.5404 0.6503
0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10791.19823494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45852601
PAW double counting = 8218.42789918 -8270.86666590
entropy T*S EENTRO = 0.03261660
eigenvalues EBANDS = -1252.04111685
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.45555799 eV
energy without entropy = -214.48817459 energy(sigma->0) = -214.46643019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.7750471E-02 (-0.8214766E-04)
number of electron 98.0000064 magnetization 0.1143126
augmentation part 10.2361344 magnetization 0.0133795
Broyden mixing:
rms(total) = 0.81334E-02 rms(broyden)= 0.81291E-02
rms(prec ) = 0.10607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
4.6774 2.5782 2.2372 1.3892 1.0482 1.0482 1.0302 0.7764 0.7764 0.7485
0.5364 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10792.23592835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45207717
PAW double counting = 8219.79837480 -8272.23695184
entropy T*S EENTRO = 0.03298542
eigenvalues EBANDS = -1251.00528358
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.46330846 eV
energy without entropy = -214.49629388 energy(sigma->0) = -214.47430360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7891928E-02 (-0.1099752E-03)
number of electron 98.0000064 magnetization 0.1150747
augmentation part 10.2362912 magnetization 0.0144695
Broyden mixing:
rms(total) = 0.50495E-02 rms(broyden)= 0.50459E-02
rms(prec ) = 0.69642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
5.1133 2.6301 2.0851 1.3766 1.3766 1.1039 1.1039 0.7618 0.7618 0.9613
0.7666 0.5364 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.14056540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44356930
PAW double counting = 8220.55733011 -8273.00152651
entropy T*S EENTRO = 0.03286227
eigenvalues EBANDS = -1250.09428807
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.47120038 eV
energy without entropy = -214.50406265 energy(sigma->0) = -214.48215447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.4808548E-02 (-0.6465073E-04)
number of electron 98.0000064 magnetization 0.1156529
augmentation part 10.2361948 magnetization 0.0162967
Broyden mixing:
rms(total) = 0.34865E-02 rms(broyden)= 0.34816E-02
rms(prec ) = 0.49231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
5.6900 2.6771 2.1727 1.5346 0.7670 0.7670 1.3151 1.1035 1.1035 0.8967
0.8967 0.7762 0.5396 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.41144753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43220822
PAW double counting = 8220.99920313 -8273.45149505
entropy T*S EENTRO = 0.03313631
eigenvalues EBANDS = -1249.80903193
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.47600893 eV
energy without entropy = -214.50914524 energy(sigma->0) = -214.48705437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.2862452E-02 (-0.2132926E-04)
number of electron 98.0000064 magnetization 0.1150465
augmentation part 10.2361858 magnetization 0.0154826
Broyden mixing:
rms(total) = 0.29208E-02 rms(broyden)= 0.29194E-02
rms(prec ) = 0.37755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
6.1767 2.7982 2.2156 1.6499 1.3839 1.3839 0.7850 0.7850 1.0118 1.0118
1.0265 0.7201 0.7201 0.5360 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.67245085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42676336
PAW double counting = 8221.77951256 -8274.23535520
entropy T*S EENTRO = 0.03325219
eigenvalues EBANDS = -1249.54201137
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.47887138 eV
energy without entropy = -214.51212357 energy(sigma->0) = -214.48995545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2201424E-02 (-0.1989242E-04)
number of electron 98.0000064 magnetization 0.1149678
augmentation part 10.2361474 magnetization 0.0137515
Broyden mixing:
rms(total) = 0.21702E-02 rms(broyden)= 0.21684E-02
rms(prec ) = 0.26666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
7.0314 3.2730 2.2880 1.8573 1.8573 1.3661 0.7611 0.7611 1.0754 1.0754
0.9227 0.9227 0.8380 0.5375 0.6177 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.81648345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42283464
PAW double counting = 8222.13384226 -8274.59105587
entropy T*S EENTRO = 0.03326424
eigenvalues EBANDS = -1249.39489255
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48107281 eV
energy without entropy = -214.51433705 energy(sigma->0) = -214.49216089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.1133026E-02 (-0.1037199E-04)
number of electron 98.0000064 magnetization 0.1148583
augmentation part 10.2361574 magnetization 0.0136563
Broyden mixing:
rms(total) = 0.10306E-02 rms(broyden)= 0.10297E-02
rms(prec ) = 0.14603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
7.3476 3.4873 2.1752 1.7898 1.5578 1.5578 1.2222 1.2222 0.7652 0.7652
0.9693 0.9693 0.7884 0.7884 0.5373 0.6634 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.87213870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42044679
PAW double counting = 8222.07300095 -8274.53028581
entropy T*S EENTRO = 0.03318314
eigenvalues EBANDS = -1249.33783013
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48220583 eV
energy without entropy = -214.51538898 energy(sigma->0) = -214.49326688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.7024305E-03 (-0.4821464E-05)
number of electron 98.0000064 magnetization 0.1144640
augmentation part 10.2361510 magnetization 0.0135244
Broyden mixing:
rms(total) = 0.71041E-03 rms(broyden)= 0.70981E-03
rms(prec ) = 0.10276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
7.6400 3.8157 2.2931 2.2931 1.8837 1.8837 0.7652 0.7652 1.2357 1.0528
1.0528 0.9924 0.9924 0.8087 0.5374 0.7212 0.6111 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.87364803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41920780
PAW double counting = 8221.79698203 -8274.25386575
entropy T*S EENTRO = 0.03314064
eigenvalues EBANDS = -1249.33614287
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48290827 eV
energy without entropy = -214.51604890 energy(sigma->0) = -214.49395514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.5251936E-03 (-0.4516553E-05)
number of electron 98.0000064 magnetization 0.1141305
augmentation part 10.2361220 magnetization 0.0128520
Broyden mixing:
rms(total) = 0.35237E-03 rms(broyden)= 0.34978E-03
rms(prec ) = 0.53907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
7.9912 4.6268 2.4541 2.4541 1.9781 1.9781 1.2578 1.2578 0.7647 0.7647
0.9932 0.9932 0.9915 0.9915 0.8155 0.5375 0.7023 0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.87113522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41860906
PAW double counting = 8221.57699023 -8274.03319944
entropy T*S EENTRO = 0.03311430
eigenvalues EBANDS = -1249.33923032
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48343346 eV
energy without entropy = -214.51654776 energy(sigma->0) = -214.49447156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1349542E-03 (-0.1400276E-05)
number of electron 98.0000064 magnetization 0.1137684
augmentation part 10.2360967 magnetization 0.0125536
Broyden mixing:
rms(total) = 0.39976E-03 rms(broyden)= 0.39967E-03
rms(prec ) = 0.48467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
8.0514 5.0123 2.5160 2.5160 1.9005 1.9005 1.3209 1.3209 0.7649 0.7649
1.0134 1.0134 0.9469 0.9288 0.9288 0.5374 0.7331 0.6309 0.6339 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.87302526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41866974
PAW double counting = 8221.57983394 -8274.03591014
entropy T*S EENTRO = 0.03309371
eigenvalues EBANDS = -1249.33764833
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48356841 eV
energy without entropy = -214.51666212 energy(sigma->0) = -214.49459965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.5506190E-04 (-0.4535469E-06)
number of electron 98.0000064 magnetization 0.1137684
augmentation part 10.2360967 magnetization 0.0125536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6742.72144761
-Hartree energ DENC = -10793.87648014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41864942
PAW double counting = 8221.58966494 -8274.04586717
entropy T*S EENTRO = 0.03310055
eigenvalues EBANDS = -1249.33410899
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.48362347 eV
energy without entropy = -214.51672402 energy(sigma->0) = -214.49465699
--------------------------------------------------------------------------------------------------------
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)
1-110.5335 2 -58.5646 3 -58.4154 4 -58.4119 5 -58.3734
6 -58.2496 7 -58.3183 8 -58.5951 9 -58.1199 10 -58.1153
11 -72.4477 12 -72.2757 13 -72.3047 14 -41.4474 15 -41.0909
16 -40.9436 17 -40.7510 18 -40.8711 19 -41.1781 20 -41.2154
21 -41.3742 22 -41.0118 23 -41.1391 24 -40.8205 25 -40.8630
26 -41.0942 27 -40.8341 28 -40.7822 29 -41.0284 30 -40.8700
31 -41.3520 32 -41.3514 33 -41.4379 34 -41.3588 35 -41.3797
36 -41.3401 37 -41.3438 38 -43.6563 39 -42.6500 40 -41.5931
41 -79.2704
E-fermi : -4.0713 XC(G=0): -1.3217 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4144 1.00000
2 -25.2290 1.00000
3 -25.0413 1.00000
4 -24.9751 1.00000
5 -24.9414 1.00000
6 -22.9075 1.00000
7 -21.8003 1.00000
8 -21.5121 1.00000
9 -21.2996 1.00000
10 -19.1624 1.00000
11 -16.7346 1.00000
12 -16.7323 1.00000
13 -16.6577 1.00000
14 -16.5932 1.00000
15 -14.7529 1.00000
16 -14.6427 1.00000
17 -14.1740 1.00000
18 -13.8394 1.00000
19 -12.1137 1.00000
20 -11.4640 1.00000
21 -10.9882 1.00000
22 -10.6652 1.00000
23 -10.5900 1.00000
24 -10.4310 1.00000
25 -10.2942 1.00000
26 -10.2092 1.00000
27 -10.1683 1.00000
28 -10.1454 1.00000
29 -10.0084 1.00000
30 -9.9394 1.00000
31 -9.5516 1.00000
32 -9.0110 1.00000
33 -8.8076 1.00000
34 -8.7233 1.00000
35 -8.6233 1.00000
36 -8.5082 1.00000
37 -8.2329 1.00000
38 -8.1608 1.00000
39 -8.1517 1.00000
40 -8.0523 1.00000
41 -7.9848 1.00000
42 -7.9271 1.00000
43 -7.3008 1.00000
44 -7.0541 1.00000
45 -6.4665 1.00000
46 -5.8121 1.00000
47 -4.4799 1.00694
48 -4.3397 1.03366
49 -4.2572 1.01617
50 -1.1121 -0.00000
51 -0.3511 -0.00000
52 -0.0833 -0.00000
53 0.1209 -0.00000
54 0.1743 -0.00000
55 0.3125 -0.00000
56 0.4453 -0.00000
57 0.4875 -0.00000
58 0.6506 -0.00000
59 0.7230 -0.00000
60 0.7715 -0.00000
61 0.9163 -0.00000
62 0.9304 -0.00000
63 1.0392 -0.00000
64 1.0700 -0.00000
65 1.1712 -0.00000
66 1.2314 -0.00000
67 1.2624 0.00000
68 1.2821 0.00000
69 1.3571 0.00000
70 1.3925 0.00000
71 1.4632 0.00000
72 1.5566 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4131 1.00000
2 -25.2270 1.00000
3 -25.0412 1.00000
4 -24.9751 1.00000
5 -24.9406 1.00000
6 -22.9038 1.00000
7 -21.7980 1.00000
8 -21.4807 1.00000
9 -21.2749 1.00000
10 -19.1625 1.00000
11 -16.7338 1.00000
12 -16.7253 1.00000
13 -16.6558 1.00000
14 -16.5929 1.00000
15 -14.7517 1.00000
16 -14.6312 1.00000
17 -14.1558 1.00000
18 -13.8367 1.00000
19 -12.1069 1.00000
20 -11.4631 1.00000
21 -10.9839 1.00000
22 -10.6608 1.00000
23 -10.5808 1.00000
24 -10.4238 1.00000
25 -10.2844 1.00000
26 -10.2053 1.00000
27 -10.1621 1.00000
28 -10.1396 1.00000
29 -9.9853 1.00000
30 -9.9306 1.00000
31 -9.5512 1.00000
32 -9.0109 1.00000
33 -8.8066 1.00000
34 -8.7213 1.00000
35 -8.6124 1.00000
36 -8.4988 1.00000
37 -8.2319 1.00000
38 -8.1599 1.00000
39 -8.1478 1.00000
40 -8.0519 1.00000
41 -7.9844 1.00000
42 -7.9266 1.00000
43 -7.2865 1.00000
44 -7.0492 1.00000
45 -6.4639 1.00000
46 -5.8089 1.00000
47 -4.4406 1.01272
48 -4.2853 1.03096
49 -4.1826 0.89955
50 -1.1066 -0.00000
51 -0.3462 -0.00000
52 -0.0794 -0.00000
53 0.1249 -0.00000
54 0.1769 -0.00000
55 0.3181 -0.00000
56 0.4516 -0.00000
57 0.4927 -0.00000
58 0.6556 -0.00000
59 0.7280 -0.00000
60 0.7769 -0.00000
61 0.9174 -0.00000
62 0.9384 -0.00000
63 1.0443 -0.00000
64 1.0811 -0.00000
65 1.1799 -0.00000
66 1.2420 -0.00000
67 1.2696 0.00000
68 1.2902 0.00000
69 1.3615 0.00000
70 1.4055 0.00000
71 1.4669 0.00000
72 1.5587 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
-24.680 -0.017 0.021 -0.001 0.001 7.377 0.008 -0.010
-0.017 -24.697 -0.010 -0.014 0.015 0.008 7.386 0.005
0.021 -0.010 -24.677 -0.011 -0.007 -0.010 0.005 7.377
-0.001 -0.014 -0.011 -24.682 -0.016 0.001 0.007 0.005
0.001 0.015 -0.007 -0.016 -24.670 -0.000 -0.007 0.004
7.377 0.008 -0.010 0.001 -0.000 2.503 -0.004 0.005
0.008 7.386 0.005 0.007 -0.007 -0.004 2.500 -0.001
-0.010 0.005 7.377 0.005 0.004 0.005 -0.001 2.502
0.001 0.007 0.005 7.378 0.008 -0.001 -0.004 -0.002
-0.000 -0.007 0.004 0.008 7.373 -0.000 0.002 -0.001
-0.002 -0.001 -0.000 -0.001 -0.000 -0.001 0.002 0.001
0.005 0.002 0.001 0.004 -0.000 -0.001 -0.003 -0.002
0.005 0.005 -0.000 -0.000 0.000 -0.002 -0.003 0.002
-0.000 0.000 0.005 0.005 -0.000 0.000 -0.001 0.001
0.001 -0.000 -0.003 0.005 0.004 -0.005 0.000 0.001
0.007 0.008 -0.000 -0.000 0.001 -0.003 -0.006 0.003
-0.000 0.001 0.006 0.007 -0.000 0.001 -0.002 0.002
0.003 -0.000 -0.004 0.008 0.007 -0.009 0.001 0.002
pseudopotential strength for first ion, spin component: 2
-24.679 -0.017 0.021 -0.001 0.001 7.377 0.008 -0.010
-0.017 -24.696 -0.011 -0.014 0.015 0.008 7.385 0.005
0.021 -0.011 -24.677 -0.011 -0.007 -0.010 0.005 7.377
-0.001 -0.014 -0.011 -24.681 -0.016 0.001 0.006 0.005
0.001 0.015 -0.007 -0.016 -24.670 -0.000 -0.007 0.004
7.377 0.008 -0.010 0.001 -0.000 2.503 -0.004 0.005
0.008 7.385 0.005 0.006 -0.007 -0.004 2.501 -0.001
-0.010 0.005 7.377 0.005 0.004 0.005 -0.001 2.503
0.001 0.006 0.005 7.378 0.008 -0.001 -0.004 -0.002
-0.000 -0.007 0.004 0.008 7.373 -0.000 0.002 -0.001
-0.002 -0.001 -0.000 -0.001 -0.000 -0.001 0.002 0.001
0.005 0.002 0.001 0.004 -0.000 -0.000 -0.003 -0.002
0.005 0.005 -0.000 -0.000 0.000 -0.002 -0.003 0.002
-0.000 0.000 0.005 0.005 -0.000 0.000 -0.001 0.001
0.001 -0.000 -0.003 0.005 0.004 -0.005 0.000 0.001
0.007 0.008 -0.000 -0.000 0.001 -0.003 -0.006 0.003
-0.000 0.001 0.006 0.007 -0.000 0.001 -0.002 0.002
0.003 -0.000 -0.004 0.008 0.007 -0.009 0.001 0.002
total augmentation occupancy for first ion, spin component: 1
2.004 0.000 0.001 0.000 0.000 0.017 0.000 0.001 0.004 0.002 -0.005 -0.002 -0.028 -0.009 0.137 0.014
0.000 2.004 0.000 -0.001 0.001 0.000 0.016 -0.000 -0.001 0.007 -0.001 -0.003 0.073 -0.003 -0.010 -0.043
0.001 0.000 2.006 -0.000 0.001 0.001 -0.000 0.029 -0.001 0.001 0.002 0.000 0.014 -0.217 0.021 -0.006
0.000 -0.001 -0.000 2.004 -0.000 0.004 -0.001 -0.001 0.013 -0.000 -0.003 -0.002 -0.010 -0.031 0.052 0.006
0.000 0.001 0.001 -0.000 2.004 0.002 0.007 0.001 -0.000 0.022 -0.002 -0.000 0.161 -0.009 -0.038 -0.097
0.017 0.000 0.001 0.004 0.002 0.081 0.001 0.001 0.032 0.004 -0.030 0.005 0.068 -0.010 0.375 -0.026
0.000 0.016 -0.000 -0.001 0.007 0.001 0.066 -0.015 0.008 0.041 -0.017 -0.005 0.275 -0.045 -0.027 -0.088
0.001 -0.000 0.029 -0.001 0.001 0.001 -0.015 0.152 -0.002 0.000 -0.005 0.003 0.043 -0.571 -0.046 -0.010
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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 1235.21914 1446.12755 4061.36864 -444.91694 -580.37935 126.73003
Hartree 2638.60003 2770.03086 5385.28885 -406.16962 -492.27629 76.85461
E(xc) -383.97700 -383.79033 -384.22133 -0.05216 -0.20850 0.20547
Local -4937.80541 -5268.09215-10511.36515 851.86908 1064.07824 -187.63703
n-local -109.46007 -107.66249 -115.07372 -0.90325 -1.59844 0.44535
augment 192.05959 191.88814 191.77094 0.40322 0.29599 -0.24839
Kinetic 1346.63159 1336.34026 1357.66934 -0.44175 8.28709 -15.55728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5829192 -3.0089548 -2.4132228 -0.2114068 -1.8012677 0.7927620
in kB -3.1250382 -1.4284086 -1.1456032 -0.1003588 -0.8550964 0.3763393
external PRESSURE = -1.8996833 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.535E+01 0.725E+01 -.332E+02 0.341E-12 0.171E-12 0.186E-12 -.536E+01 -.724E+01 0.332E+02 0.120E-02 0.635E-03 0.676E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27312 9.41597 6.32526 -0.196169 0.353907 -0.057692
5.42906 10.44366 6.93699 0.050414 0.115036 0.053275
7.31133 10.72577 3.63706 -0.123486 0.303521 -0.303532
8.12047 8.47334 3.60263 0.640772 -0.433627 -0.481997
8.57334 9.36102 10.97844 0.304144 -0.067027 -0.063060
7.45337 7.19303 10.94217 0.427495 -0.265234 -0.380538
8.65644 6.83198 7.05479 0.814702 -0.318953 0.053165
6.31324 6.56548 6.66309 -0.646504 -0.688098 -0.072742
5.10902 10.15725 8.39597 0.070988 -0.003811 0.090247
4.23519 10.16048 6.02893 0.092192 -0.061617 -0.122504
7.38244 7.50753 6.97678 -0.503850 -0.929801 -0.157478
8.71196 7.92959 10.98986 -0.337130 -0.301080 -0.105222
7.31584 9.46258 4.30571 0.350083 -1.052260 -0.674620
6.70312 11.43675 4.20566 -0.127434 0.282872 -0.025257
6.85255 10.59234 2.64199 -0.035709 0.229212 -0.182370
8.31639 11.17778 3.48897 0.007072 -0.056677 0.028870
9.17226 8.82747 3.39931 -0.418347 -0.061585 0.151214
7.72608 8.16501 2.59023 -0.146888 0.467554 0.519607
8.22330 7.51677 4.15484 -0.156473 0.333778 0.111790
8.35077 9.67669 9.94838 -0.129117 0.320468 -0.068623
9.54992 9.76055 11.26899 0.055103 0.426733 -0.055244
7.79951 9.77021 11.65997 -0.075737 0.026927 0.019866
7.68558 6.12933 11.13668 -0.260030 0.151200 0.046208
7.08216 7.25371 9.89862 -0.178394 -0.015117 0.215260
6.64393 7.54299 11.62976 0.274221 -0.031344 -0.027613
9.48316 7.55997 7.07000 -0.024071 0.011581 0.036123
8.86665 6.13355 6.20179 -0.217509 0.266828 0.116899
8.76589 6.21584 7.97903 -0.217068 0.177217 -0.133909
6.30437 5.73177 7.41192 0.054537 0.320312 -0.166920
6.36186 6.04143 5.65716 0.383252 0.445584 0.442137
5.28205 6.98675 6.68178 0.469134 0.254839 0.163877
4.23584 10.75469 8.70670 -0.024691 -0.032103 0.097327
5.95260 10.41109 9.05151 -0.020489 0.024029 0.148839
4.87267 9.09398 8.55537 -0.033969 0.016097 0.043388
3.90560 9.11415 6.11755 -0.044364 -0.000329 -0.038787
4.46415 10.35454 4.97305 -0.036186 -0.034560 -0.075264
3.37995 10.80433 6.31141 0.089719 -0.063743 0.023444
9.18757 10.21385 7.69803 0.300710 0.106958 0.414119
9.33104 7.64032 11.73411 -0.068762 -0.237353 0.421801
5.70697 11.50151 6.82954 0.039854 0.139078 0.025786
9.06293 10.26892 6.73945 -0.402010 -0.119412 -0.029874
-----------------------------------------------------------------------------------
total drift: -0.008225 0.005642 -0.018331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.4836234747 eV
energy without entropy= -214.5167240216 energy(sigma->0) = -214.49465699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.919 1.060 10.085 12.064
2 0.664 1.429 0.026 2.119
3 0.672 1.489 0.038 2.198
4 0.665 1.456 0.034 2.156
5 0.671 1.489 0.037 2.196
6 0.668 1.470 0.034 2.171
7 0.667 1.472 0.036 2.176
8 0.664 1.452 0.034 2.151
9 0.672 1.501 0.027 2.200
10 0.671 1.497 0.026 2.194
11 0.955 2.160 0.021 3.136
12 0.959 2.214 0.028 3.202
13 0.960 2.167 0.022 3.149
14 0.168 0.002 0.000 0.170
15 0.166 0.002 0.000 0.168
16 0.164 0.002 0.000 0.167
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.164 0.002 0.000 0.166
20 0.168 0.002 0.000 0.170
21 0.168 0.002 0.000 0.170
22 0.165 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.164 0.002 0.000 0.167
25 0.163 0.002 0.000 0.165
26 0.165 0.002 0.000 0.167
27 0.163 0.002 0.000 0.165
28 0.163 0.002 0.000 0.165
29 0.163 0.002 0.000 0.165
30 0.160 0.002 0.000 0.162
31 0.163 0.002 0.000 0.166
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.168
34 0.165 0.002 0.000 0.167
35 0.165 0.002 0.000 0.167
36 0.165 0.002 0.000 0.167
37 0.163 0.002 0.000 0.166
38 0.159 0.006 0.000 0.165
39 0.168 0.004 0.000 0.173
40 0.166 0.002 0.000 0.169
41 1.265 2.856 0.010 4.130
--------------------------------------------------
tot 15.51 23.77 10.46 49.75
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.000 0.001 0.000
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 -0.000
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 -0.000 -0.000 0.000 -0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.008 -0.000 0.009
12 0.000 0.002 -0.000 0.002
13 0.001 0.039 -0.000 0.040
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 0.001 -0.000 0.000 0.001
18 0.001 -0.000 0.000 0.001
19 -0.000 -0.000 0.000 -0.000
20 0.000 0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 -0.000 0.000 0.000 -0.000
24 0.000 0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 -0.000 0.000
35 -0.000 0.000 0.000 -0.000
36 0.000 0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 -0.000 -0.000 0.000
41 0.000 0.001 0.000 0.001
--------------------------------------------------
tot 0.01 0.05 0.00 0.06
total amount of memory used by VASP MPI-rank0 319267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 372.551
User time (sec): 341.269
System time (sec): 31.282
Elapsed time (sec): 373.968
Maximum memory used (kb): 962108.
Average memory used (kb): N/A
Minor page faults: 318316
Major page faults: 0
Voluntary context switches: 9584