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 2024.01.17 06:48:21
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-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 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 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 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 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 1.65 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 = 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 = 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 N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.433 0.416 0.436- 3 2.01 2 2.05 4 2.06
2 0.271 0.387 0.482- 12 1.44 13 1.45 1 2.05
3 0.464 0.288 0.332- 10 1.45 11 1.45 1 2.01
4 0.559 0.406 0.551- 9 1.45 8 1.45 1 2.06
5 0.625 0.513 0.174- 7 1.65
6 0.444 0.629 0.155- 16 0.99 14 1.00 15 1.03
7 0.642 0.638 0.228- 19 1.00 18 1.01 17 1.02 5 1.65
8 0.579 0.502 0.622- 20 1.10 21 1.10 22 1.11 4 1.45
9 0.574 0.301 0.610- 24 1.10 23 1.11 25 1.11 4 1.45
10 0.577 0.269 0.296- 28 1.10 27 1.10 26 1.11 3 1.45
11 0.382 0.263 0.246- 29 1.10 30 1.10 31 1.11 3 1.45
12 0.241 0.278 0.522- 34 1.09 33 1.11 32 1.11 2 1.44
13 0.212 0.475 0.539- 37 1.09 36 1.10 35 1.11 2 1.45
14 0.437 0.712 0.165- 6 1.00
15 0.364 0.599 0.151- 6 1.03
16 0.472 0.626 0.077- 6 0.99
17 0.642 0.722 0.241- 7 1.02
18 0.675 0.638 0.151- 7 1.01
19 0.707 0.617 0.276- 7 1.00
20 0.563 0.579 0.577- 8 1.10
21 0.667 0.503 0.649- 8 1.10
22 0.528 0.502 0.699- 8 1.11
23 0.662 0.294 0.638- 9 1.11
24 0.557 0.230 0.555- 9 1.10
25 0.521 0.293 0.685- 9 1.11
26 0.599 0.317 0.220- 10 1.11
27 0.590 0.180 0.276- 10 1.10
28 0.637 0.292 0.362- 10 1.10
29 0.297 0.280 0.276- 11 1.10
30 0.386 0.174 0.224- 11 1.10
31 0.395 0.311 0.169- 11 1.11
32 0.152 0.263 0.507- 12 1.11
33 0.256 0.268 0.613- 12 1.11
34 0.289 0.214 0.479- 12 1.09
35 0.225 0.473 0.631- 13 1.11
36 0.121 0.467 0.524- 13 1.10
37 0.238 0.557 0.509- 13 1.09
38 0.505 0.685 0.315-
39 0.420 0.727 0.443- 41 1.03
40 0.427 0.690 0.276-
41 0.403 0.649 0.474- 39 1.03
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 .
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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.432718400 0.415695910 0.435766550
0.270676490 0.387237660 0.481672310
0.463626090 0.287537490 0.332106110
0.558907210 0.405549100 0.551414310
0.625262580 0.513186030 0.173754500
0.443927590 0.629433330 0.154636860
0.641516280 0.638338360 0.227652800
0.579358500 0.501615830 0.622104810
0.574317610 0.300830550 0.609854310
0.577431940 0.269126690 0.295847320
0.381921660 0.262939100 0.246344410
0.241166220 0.278011800 0.522430940
0.211635600 0.475198100 0.539226910
0.436587180 0.711818280 0.165151490
0.363635770 0.598866650 0.151013040
0.472350900 0.626152240 0.076997730
0.642292640 0.722360310 0.241416950
0.675238570 0.638291770 0.150782360
0.706732930 0.617106910 0.275571650
0.562966130 0.579412820 0.577115240
0.667318750 0.502611070 0.648873530
0.527860040 0.501681560 0.698684740
0.661901440 0.293908650 0.637726910
0.556521240 0.229805550 0.555007080
0.521469430 0.292560290 0.685095940
0.599357040 0.316827800 0.219931700
0.590036790 0.180199680 0.276033790
0.636909920 0.291875470 0.361578000
0.297104340 0.280185470 0.275956490
0.386068570 0.173938800 0.223725920
0.395303140 0.311033990 0.168895630
0.151599150 0.262902780 0.507012000
0.255623000 0.267516440 0.612773650
0.288608180 0.213617540 0.479062190
0.224516890 0.473111990 0.630536150
0.121222740 0.467305960 0.524080850
0.237781780 0.556862140 0.508640330
0.505442480 0.684568470 0.315046300
0.420054430 0.727483060 0.443477700
0.427191790 0.690426520 0.275898250
0.402985040 0.649404870 0.474441860
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 = 216000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 5781
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 3 9 27 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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 = 1 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. 19.57 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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= -0.329E-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 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 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-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.15 284.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.628978 1.188596 5.382650 0.395614
Thomas-Fermi vector in A = 1.691109
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
non-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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.43271840 0.41569591 0.43576655
0.27067649 0.38723766 0.48167231
0.46362609 0.28753749 0.33210611
0.55890721 0.40554910 0.55141431
0.62526258 0.51318603 0.17375450
0.44392759 0.62943333 0.15463686
0.64151628 0.63833836 0.22765280
0.57935850 0.50161583 0.62210481
0.57431761 0.30083055 0.60985431
0.57743194 0.26912669 0.29584732
0.38192166 0.26293910 0.24634441
0.24116622 0.27801180 0.52243094
0.21163560 0.47519810 0.53922691
0.43658718 0.71181828 0.16515149
0.36363577 0.59886665 0.15101304
0.47235090 0.62615224 0.07699773
0.64229264 0.72236031 0.24141695
0.67523857 0.63829177 0.15078236
0.70673293 0.61710691 0.27557165
0.56296613 0.57941282 0.57711524
0.66731875 0.50261107 0.64887353
0.52786004 0.50168156 0.69868474
0.66190144 0.29390865 0.63772691
0.55652124 0.22980555 0.55500708
0.52146943 0.29256029 0.68509594
0.59935704 0.31682780 0.21993170
0.59003679 0.18019968 0.27603379
0.63690992 0.29187547 0.36157800
0.29710434 0.28018547 0.27595649
0.38606857 0.17393880 0.22372592
0.39530314 0.31103399 0.16889563
0.15159915 0.26290278 0.50701200
0.25562300 0.26751644 0.61277365
0.28860818 0.21361754 0.47906219
0.22451689 0.47311199 0.63053615
0.12122274 0.46730596 0.52408085
0.23778178 0.55686214 0.50864033
0.50544248 0.68456847 0.31504630
0.42005443 0.72748306 0.44347770
0.42719179 0.69042652 0.27589825
0.40298504 0.64940487 0.47444186
position of ions in cartesian coordinates (Angst):
5.19262080 4.98835092 5.22919860
3.24811788 4.64685192 5.78006772
5.56351308 3.45044988 3.98527332
6.70688652 4.86658920 6.61697172
7.50315096 6.15823236 2.08505400
5.32713108 7.55319996 1.85564232
7.69819536 7.66006032 2.73183360
6.95230200 6.01938996 7.46525772
6.89181132 3.60996660 7.31825172
6.92918328 3.22952028 3.55016784
4.58305992 3.15526920 2.95613292
2.89399464 3.33614160 6.26917128
2.53962720 5.70237720 6.47072292
5.23904616 8.54181936 1.98181788
4.36362924 7.18639980 1.81215648
5.66821080 7.51382688 0.92397276
7.70751168 8.66832372 2.89700340
8.10286284 7.65950124 1.80938832
8.48079516 7.40528292 3.30685980
6.75559356 6.95295384 6.92538288
8.00782500 6.03133284 7.78648236
6.33432048 6.02017872 8.38421688
7.94281728 3.52690380 7.65272292
6.67825488 2.75766660 6.66008496
6.25763316 3.51072348 8.22115128
7.19228448 3.80193360 2.63918040
7.08044148 2.16239616 3.31240548
7.64291904 3.50250564 4.33893600
3.56525208 3.36222564 3.31147788
4.63282284 2.08726560 2.68471104
4.74363768 3.73240788 2.02674756
1.81918980 3.15483336 6.08414400
3.06747600 3.21019728 7.35328380
3.46329816 2.56341048 5.74874628
2.69420268 5.67734388 7.56643380
1.45467288 5.60767152 6.28897020
2.85338136 6.68234568 6.10368396
6.06530976 8.21482164 3.78055560
5.04065316 8.72979672 5.32173240
5.12630148 8.28511824 3.31077900
4.83582048 7.79285844 5.69330232
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 208349. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4352. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2279
Maximum index for augmentation-charges 1798 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.6379964E+03 (-0.3058925E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7779.73852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.68988116
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.00781834
eigenvalues EBANDS = -716.58069440
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.99635006 eV
energy without entropy = 638.00416840 energy(sigma->0) = 637.99895617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.6911443E+03 (-0.6685062E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7779.73852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.68988116
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.00367906
eigenvalues EBANDS = -1407.73649404
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.14795217 eV
energy without entropy = -53.15163124 energy(sigma->0) = -53.14917853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.1639070E+03 (-0.1624434E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7779.73852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.68988116
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01270500
eigenvalues EBANDS = -1571.65253480
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.05496700 eV
energy without entropy = -217.06767200 energy(sigma->0) = -217.05920200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.9478661E+01 (-0.9450655E+01)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7779.73852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.68988116
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -1581.13008714
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.53362822 eV
energy without entropy = -226.54522434 energy(sigma->0) = -226.53749360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.2082209E+00 (-0.2081162E+00)
number of electron 97.9999998 magnetization
augmentation part 10.9171368 magnetization
Broyden mixing:
rms(total) = 0.27713E+01 rms(broyden)= 0.27690E+01
rms(prec ) = 0.35967E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7779.73852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.68988116
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -1581.33830776
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.74184912 eV
energy without entropy = -226.75344496 energy(sigma->0) = -226.74571440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.1989303E+02 (-0.1121542E+02)
number of electron 97.9999982 magnetization
augmentation part 9.9413309 magnetization
Broyden mixing:
rms(total) = 0.25204E+01 rms(broyden)= 0.25168E+01
rms(prec ) = 0.35354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7957.15110305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20459408
PAW double counting = 5005.48384391 -5051.85982764
entropy T*S EENTRO = -0.02995286
eigenvalues EBANDS = -1396.09689987
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.84881996 eV
energy without entropy = -206.81886710 energy(sigma->0) = -206.83883567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) : 0.2734249E+01 (-0.1573147E+02)
number of electron 97.9999997 magnetization
augmentation part 10.2427162 magnetization
Broyden mixing:
rms(total) = 0.13426E+01 rms(broyden)= 0.13379E+01
rms(prec ) = 0.17389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
1.2994 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -7973.41292536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.37581908
PAW double counting = 5537.08714033 -5584.64340979
entropy T*S EENTRO = -0.08282626
eigenvalues EBANDS = -1377.03889470
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.11457123 eV
energy without entropy = -204.03174496 energy(sigma->0) = -204.08696247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3394805E+01 (-0.6649393E+00)
number of electron 97.9999994 magnetization
augmentation part 10.2258013 magnetization
Broyden mixing:
rms(total) = 0.86553E+00 rms(broyden)= 0.86514E+00
rms(prec ) = 0.11714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
0.4119 0.8661 1.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8043.58661782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33386696
PAW double counting = 6644.81997571 -6695.32897841
entropy T*S EENTRO = 0.02519219
eigenvalues EBANDS = -1304.58373022
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.71976614 eV
energy without entropy = -200.74495833 energy(sigma->0) = -200.72816353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) : 0.1367551E+01 (-0.9616816E+00)
number of electron 97.9999989 magnetization
augmentation part 10.0613508 magnetization
Broyden mixing:
rms(total) = 0.59805E+00 rms(broyden)= 0.59730E+00
rms(prec ) = 0.94804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
2.0595 1.1307 0.3999 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8078.52219576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78451774
PAW double counting = 7406.54532088 -7457.31677900
entropy T*S EENTRO = -0.05604277
eigenvalues EBANDS = -1270.38756163
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.35221507 eV
energy without entropy = -199.29617230 energy(sigma->0) = -199.33353415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.5002311E+00 (-0.9494921E+00)
number of electron 97.9999984 magnetization
augmentation part 10.0811960 magnetization
Broyden mixing:
rms(total) = 0.40309E+00 rms(broyden)= 0.40164E+00
rms(prec ) = 0.51715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
2.0769 1.2250 0.4391 0.4391 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8103.22957555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75969703
PAW double counting = 7781.92152764 -7833.59569830
entropy T*S EENTRO = 0.04849748
eigenvalues EBANDS = -1245.35695769
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.85198393 eV
energy without entropy = -198.90048141 energy(sigma->0) = -198.86814976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1310178E+00 (-0.7023544E-01)
number of electron 97.9999982 magnetization
augmentation part 10.0560387 magnetization
Broyden mixing:
rms(total) = 0.30630E+00 rms(broyden)= 0.30602E+00
rms(prec ) = 0.37742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
1.9977 1.2398 0.5798 0.5798 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8108.02187285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95755488
PAW double counting = 7838.01458643 -7889.58330285
entropy T*S EENTRO = 0.04036823
eigenvalues EBANDS = -1240.72882543
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.72096612 eV
energy without entropy = -198.76133435 energy(sigma->0) = -198.73442219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.7565160E-01 (-0.6249652E-01)
number of electron 97.9999986 magnetization
augmentation part 10.1159501 magnetization
Broyden mixing:
rms(total) = 0.14605E+00 rms(broyden)= 0.14545E+00
rms(prec ) = 0.21390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.0298 1.6101 1.1361 0.7572 0.4822 0.3737 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8111.73303421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93240813
PAW double counting = 7838.46699167 -7890.01162658
entropy T*S EENTRO = 0.06124573
eigenvalues EBANDS = -1236.96182472
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.64531452 eV
energy without entropy = -198.70656025 energy(sigma->0) = -198.66572976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) : 0.6986351E-01 (-0.1174012E-01)
number of electron 97.9999985 magnetization
augmentation part 10.1050838 magnetization
Broyden mixing:
rms(total) = 0.54841E-01 rms(broyden)= 0.54734E-01
rms(prec ) = 0.10112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.0774 2.0774 1.1515 0.9025 0.6683 0.4928 0.3678 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8123.65972306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29107854
PAW double counting = 7883.11591709 -7934.49938154
entropy T*S EENTRO = 0.06073997
eigenvalues EBANDS = -1225.48460747
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57545101 eV
energy without entropy = -198.63619098 energy(sigma->0) = -198.59569767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1052439E-01 (-0.3855929E-02)
number of electron 97.9999985 magnetization
augmentation part 10.1001581 magnetization
Broyden mixing:
rms(total) = 0.32949E-01 rms(broyden)= 0.32804E-01
rms(prec ) = 0.67538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.0931 2.0931 1.2308 0.9742 0.9742 0.7109 0.4916 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8131.59426764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46265647
PAW double counting = 7877.42511044 -7928.71152441
entropy T*S EENTRO = 0.05528112
eigenvalues EBANDS = -1217.80270807
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.56492662 eV
energy without entropy = -198.62020775 energy(sigma->0) = -198.58335366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.2321537E-02 (-0.1049362E-02)
number of electron 97.9999985 magnetization
augmentation part 10.0955856 magnetization
Broyden mixing:
rms(total) = 0.19406E-01 rms(broyden)= 0.19380E-01
rms(prec ) = 0.48678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.7516 2.7516 1.3707 1.3707 0.8654 0.7171 0.7171 0.4899 0.3674 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8136.47214413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54751666
PAW double counting = 7863.66438140 -7914.91409804
entropy T*S EENTRO = 0.06051621
eigenvalues EBANDS = -1213.05394573
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.56724816 eV
energy without entropy = -198.62776437 energy(sigma->0) = -198.58742023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.3942735E-02 (-0.1111828E-02)
number of electron 97.9999985 magnetization
augmentation part 10.0952697 magnetization
Broyden mixing:
rms(total) = 0.18173E-01 rms(broyden)= 0.18168E-01
rms(prec ) = 0.29951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
3.2315 2.4939 1.5358 1.5358 0.9087 0.9087 0.7051 0.7051 0.4903 0.3673
0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8146.09455477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67096321
PAW double counting = 7829.54136181 -7880.71754963
entropy T*S EENTRO = 0.05979588
eigenvalues EBANDS = -1203.63173286
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57119089 eV
energy without entropy = -198.63098677 energy(sigma->0) = -198.59112285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.3537087E-02 (-0.4478824E-03)
number of electron 97.9999984 magnetization
augmentation part 10.0921278 magnetization
Broyden mixing:
rms(total) = 0.16270E-01 rms(broyden)= 0.16230E-01
rms(prec ) = 0.25593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
3.5928 2.4835 1.5382 1.5382 1.1312 1.1312 0.3673 0.3673 0.4911 0.7543
0.7543 0.6779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8148.99101222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71575323
PAW double counting = 7834.32195681 -7885.50889165
entropy T*S EENTRO = 0.05958124
eigenvalues EBANDS = -1200.77264085
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57472798 eV
energy without entropy = -198.63430922 energy(sigma->0) = -198.59458839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.7187923E-02 (-0.4101683E-03)
number of electron 97.9999985 magnetization
augmentation part 10.0972364 magnetization
Broyden mixing:
rms(total) = 0.99478E-02 rms(broyden)= 0.98818E-02
rms(prec ) = 0.15786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
4.5070 2.6169 1.8833 1.8833 1.3307 0.9787 0.9787 0.7586 0.7586 0.3673
0.3673 0.4913 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8151.28066079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71352615
PAW double counting = 7833.86342251 -7885.03810384
entropy T*S EENTRO = 0.05978026
eigenvalues EBANDS = -1198.50040565
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58191590 eV
energy without entropy = -198.64169616 energy(sigma->0) = -198.60184265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.3234967E-02 (-0.6306061E-04)
number of electron 97.9999985 magnetization
augmentation part 10.0971278 magnetization
Broyden mixing:
rms(total) = 0.74057E-02 rms(broyden)= 0.74043E-02
rms(prec ) = 0.11410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
5.5439 2.6950 1.9996 1.9996 1.3399 1.3399 0.3673 0.3673 0.9274 0.9274
0.4912 0.7742 0.7742 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.28107825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71345660
PAW double counting = 7833.15551940 -7884.31541920
entropy T*S EENTRO = 0.05950056
eigenvalues EBANDS = -1197.51765545
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58515087 eV
energy without entropy = -198.64465143 energy(sigma->0) = -198.60498439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.3230666E-02 (-0.1032583E-03)
number of electron 97.9999984 magnetization
augmentation part 10.0947282 magnetization
Broyden mixing:
rms(total) = 0.46013E-02 rms(broyden)= 0.45576E-02
rms(prec ) = 0.67884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
6.3205 3.0102 2.3105 1.7124 1.7124 1.2979 1.2979 0.3673 0.3673 0.4912
0.9083 0.9083 0.7765 0.7765 0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.82969032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71413656
PAW double counting = 7834.18037922 -7885.34058692
entropy T*S EENTRO = 0.06005436
eigenvalues EBANDS = -1196.97319991
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.58838154 eV
energy without entropy = -198.64843590 energy(sigma->0) = -198.60839966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.2344402E-02 (-0.3583182E-04)
number of electron 97.9999985 magnetization
augmentation part 10.0955577 magnetization
Broyden mixing:
rms(total) = 0.17127E-02 rms(broyden)= 0.17076E-02
rms(prec ) = 0.30097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
6.9543 3.4362 2.4084 2.4084 1.4983 1.4983 1.1690 1.1690 0.3673 0.3673
0.4912 0.9019 0.9019 0.7803 0.7803 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.97513555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70971698
PAW double counting = 7835.36583712 -7886.53294748
entropy T*S EENTRO = 0.05993938
eigenvalues EBANDS = -1196.81866185
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59072594 eV
energy without entropy = -198.65066532 energy(sigma->0) = -198.61070573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.1365802E-02 (-0.2126034E-04)
number of electron 97.9999984 magnetization
augmentation part 10.0952720 magnetization
Broyden mixing:
rms(total) = 0.12474E-02 rms(broyden)= 0.12423E-02
rms(prec ) = 0.19446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
7.4429 4.0720 2.5273 2.3214 1.6160 1.4286 1.2596 1.2596 1.1192 0.3673
0.3673 0.4912 0.8981 0.8981 0.7813 0.7813 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.94922950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70552121
PAW double counting = 7835.43799395 -7886.60298989
entropy T*S EENTRO = 0.05990400
eigenvalues EBANDS = -1196.84381698
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59209174 eV
energy without entropy = -198.65199574 energy(sigma->0) = -198.61205974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) :-0.3517758E-03 (-0.3715587E-05)
number of electron 97.9999985 magnetization
augmentation part 10.0954417 magnetization
Broyden mixing:
rms(total) = 0.51615E-03 rms(broyden)= 0.51307E-03
rms(prec ) = 0.87390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
7.8986 4.6623 2.5172 2.5172 1.9648 1.3936 1.3936 1.1966 1.1966 0.3673
0.3673 1.0736 0.4912 0.8777 0.8777 0.7849 0.7849 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.92263399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70454451
PAW double counting = 7835.44556035 -7886.61081641
entropy T*S EENTRO = 0.05990278
eigenvalues EBANDS = -1196.86952623
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59244352 eV
energy without entropy = -198.65234629 energy(sigma->0) = -198.61241111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.1686421E-03 (-0.1638603E-05)
number of electron 97.9999985 magnetization
augmentation part 10.0954378 magnetization
Broyden mixing:
rms(total) = 0.24282E-03 rms(broyden)= 0.24231E-03
rms(prec ) = 0.41384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
8.1500 4.9238 2.6643 2.6643 1.9321 1.6082 1.3170 1.3170 1.1539 1.1539
0.3673 0.3673 0.4912 1.0895 0.7841 0.7841 0.8615 0.8615 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.88332484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70364205
PAW double counting = 7835.29532535 -7886.46048813
entropy T*S EENTRO = 0.05986390
eigenvalues EBANDS = -1196.90815596
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59261216 eV
energy without entropy = -198.65247606 energy(sigma->0) = -198.61256679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.6078317E-04 (-0.4081817E-06)
number of electron 97.9999985 magnetization
augmentation part 10.0954376 magnetization
Broyden mixing:
rms(total) = 0.23561E-03 rms(broyden)= 0.23527E-03
rms(prec ) = 0.34833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
8.5995 5.5135 3.0077 2.6076 1.9794 1.9794 1.4846 1.4846 1.1590 1.1590
0.3673 0.3673 0.4912 1.0193 1.0193 0.6677 0.7829 0.7829 0.8733 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.87294045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70357177
PAW double counting = 7835.25335542 -7886.41869329
entropy T*S EENTRO = 0.05989423
eigenvalues EBANDS = -1196.91838609
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59267294 eV
energy without entropy = -198.65256717 energy(sigma->0) = -198.61263768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3574135E-04 (-0.2879264E-06)
number of electron 97.9999985 magnetization
augmentation part 10.0953811 magnetization
Broyden mixing:
rms(total) = 0.78043E-04 rms(broyden)= 0.77319E-04
rms(prec ) = 0.13406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
8.6949 5.8199 3.2963 2.6445 2.3402 1.7530 1.7530 1.3834 1.3834 1.1328
1.1328 0.3673 0.3673 0.4912 0.6677 0.7832 0.7832 0.8699 0.8699 0.9805
0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.86842001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70346913
PAW double counting = 7835.25704754 -7886.42286686
entropy T*S EENTRO = 0.05989437
eigenvalues EBANDS = -1196.92235833
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59270868 eV
energy without entropy = -198.65260305 energy(sigma->0) = -198.61267347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.1655108E-04 (-0.1637215E-06)
number of electron 97.9999985 magnetization
augmentation part 10.0953791 magnetization
Broyden mixing:
rms(total) = 0.66900E-04 rms(broyden)= 0.66801E-04
rms(prec ) = 0.97431E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
8.7874 5.9679 3.4339 2.7852 2.4262 1.8205 1.8205 1.5128 1.5128 0.3673
0.3673 0.4912 1.1607 1.1607 0.6677 0.7831 0.7831 1.0309 1.0309 1.0107
0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.87180655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70356945
PAW double counting = 7835.28168989 -7886.44774591
entropy T*S EENTRO = 0.05988857
eigenvalues EBANDS = -1196.91884615
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59272523 eV
energy without entropy = -198.65261381 energy(sigma->0) = -198.61268809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.6868914E-05 (-0.8571161E-07)
number of electron 97.9999985 magnetization
augmentation part 10.0953791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4055.01084561
-Hartree energ DENC = -8152.87390623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70355170
PAW double counting = 7835.27469860 -7886.44076367
entropy T*S EENTRO = 0.05989033
eigenvalues EBANDS = -1196.91672829
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.59273210 eV
energy without entropy = -198.65262243 energy(sigma->0) = -198.61269555
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6382 2 -72.0225 3 -73.0374 4 -72.0800 5 -60.2000
6 -57.2476 7 -58.3780 8 -57.6363 9 -58.1303 10 -58.4147
11 -58.4344 12 -58.0538 13 -57.5452 14 -42.0764 15 -41.2267
16 -41.6623 17 -42.9242 18 -43.8983 19 -42.2534 20 -40.2934
21 -40.4511 22 -40.3078 23 -40.8085 24 -41.0696 25 -40.6824
26 -40.9891 27 -41.2525 28 -41.2304 29 -41.2317 30 -41.2492
31 -41.0354 32 -40.7541 33 -40.6537 34 -41.0515 35 -40.2564
36 -40.3712 37 -40.1963 38 -39.0534 39 -41.1982 40 -40.1835
41 -77.4014
E-fermi : -3.4765 XC(G=0): -2.4875 alpha+bet : -1.3568
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2938 2.00000
2 -25.1901 2.00000
3 -25.1602 2.00000
4 -25.0118 2.00000
5 -24.9963 2.00000
6 -21.7977 2.00000
7 -21.0618 2.00000
8 -20.9277 2.00000
9 -20.4314 2.00000
10 -19.0330 2.00000
11 -16.8953 2.00000
12 -16.6283 2.00000
13 -16.2929 2.00000
14 -16.2352 2.00000
15 -14.6242 2.00000
16 -13.8814 2.00000
17 -13.6768 2.00000
18 -13.3947 2.00000
19 -11.8884 2.00000
20 -10.6365 2.00000
21 -10.6184 2.00000
22 -10.4607 2.00000
23 -10.3646 2.00000
24 -10.2170 2.00000
25 -10.1334 2.00000
26 -9.8193 2.00000
27 -9.7691 2.00000
28 -9.7475 2.00000
29 -9.6983 2.00000
30 -9.2344 2.00000
31 -8.7889 2.00000
32 -8.6287 2.00000
33 -8.5677 2.00000
34 -8.3049 2.00000
35 -8.2764 2.00000
36 -8.1336 2.00000
37 -8.0176 2.00000
38 -7.6854 2.00000
39 -7.4522 2.00000
40 -7.0760 2.00000
41 -6.8349 2.00000
42 -6.8042 2.00000
43 -5.7514 2.00000
44 -5.0609 2.00000
45 -4.3399 2.00000
46 -4.2110 2.00000
47 -4.0565 2.00032
48 -3.6859 2.05868
49 -3.6484 2.00744
50 -3.2090 -0.06759
51 -2.7326 -0.00000
52 -2.1566 -0.00000
53 -0.1069 -0.00000
54 0.2444 -0.00000
55 0.4695 -0.00000
56 0.6377 -0.00000
57 0.7299 -0.00000
58 0.8733 -0.00000
59 0.9894 -0.00000
60 1.1255 -0.00000
61 1.2607 -0.00000
62 1.3037 -0.00000
63 1.4268 -0.00000
64 1.5456 -0.00000
65 1.6937 -0.00000
66 1.7163 -0.00000
67 1.7906 -0.00000
68 1.8278 -0.00000
69 1.9331 0.00000
70 2.0082 0.00000
71 2.1282 0.00000
72 2.1904 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2938 2.00000
2 -25.1901 2.00000
3 -25.1602 2.00000
4 -25.0118 2.00000
5 -24.9963 2.00000
6 -21.7977 2.00000
7 -21.0619 2.00000
8 -20.9277 2.00000
9 -20.4314 2.00000
10 -19.0330 2.00000
11 -16.8953 2.00000
12 -16.6283 2.00000
13 -16.2929 2.00000
14 -16.2352 2.00000
15 -14.6242 2.00000
16 -13.8814 2.00000
17 -13.6769 2.00000
18 -13.3947 2.00000
19 -11.8884 2.00000
20 -10.6364 2.00000
21 -10.6183 2.00000
22 -10.4608 2.00000
23 -10.3647 2.00000
24 -10.2170 2.00000
25 -10.1335 2.00000
26 -9.8191 2.00000
27 -9.7693 2.00000
28 -9.7476 2.00000
29 -9.6986 2.00000
30 -9.2344 2.00000
31 -8.7889 2.00000
32 -8.6285 2.00000
33 -8.5675 2.00000
34 -8.3043 2.00000
35 -8.2765 2.00000
36 -8.1343 2.00000
37 -8.0176 2.00000
38 -7.6855 2.00000
39 -7.4522 2.00000
40 -7.0760 2.00000
41 -6.8358 2.00000
42 -6.8034 2.00000
43 -5.7515 2.00000
44 -5.0606 2.00000
45 -4.3400 2.00000
46 -4.2108 2.00000
47 -4.0565 2.00032
48 -3.6860 2.05881
49 -3.6495 2.00966
50 -3.2090 -0.06758
51 -2.7319 -0.00000
52 -2.1572 -0.00000
53 0.0578 -0.00000
54 0.2075 -0.00000
55 0.3008 -0.00000
56 0.5355 -0.00000
57 0.8080 -0.00000
58 0.8732 -0.00000
59 1.0991 -0.00000
60 1.1356 -0.00000
61 1.2069 -0.00000
62 1.2492 -0.00000
63 1.3874 -0.00000
64 1.4653 -0.00000
65 1.5936 -0.00000
66 1.7288 -0.00000
67 1.7654 -0.00000
68 1.9172 0.00000
69 2.0128 0.00000
70 2.1620 0.00000
71 2.1874 0.00000
72 2.3059 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2938 2.00000
2 -25.1902 2.00000
3 -25.1602 2.00000
4 -25.0118 2.00000
5 -24.9963 2.00000
6 -21.7977 2.00000
7 -21.0618 2.00000
8 -20.9278 2.00000
9 -20.4315 2.00000
10 -19.0330 2.00000
11 -16.8954 2.00000
12 -16.6283 2.00000
13 -16.2929 2.00000
14 -16.2351 2.00000
15 -14.6242 2.00000
16 -13.8814 2.00000
17 -13.6768 2.00000
18 -13.3946 2.00000
19 -11.8884 2.00000
20 -10.6369 2.00000
21 -10.6184 2.00000
22 -10.4608 2.00000
23 -10.3641 2.00000
24 -10.2172 2.00000
25 -10.1334 2.00000
26 -9.8193 2.00000
27 -9.7691 2.00000
28 -9.7475 2.00000
29 -9.6983 2.00000
30 -9.2344 2.00000
31 -8.7889 2.00000
32 -8.6286 2.00000
33 -8.5675 2.00000
34 -8.3049 2.00000
35 -8.2765 2.00000
36 -8.1338 2.00000
37 -8.0172 2.00000
38 -7.6854 2.00000
39 -7.4527 2.00000
40 -7.0756 2.00000
41 -6.8350 2.00000
42 -6.8046 2.00000
43 -5.7512 2.00000
44 -5.0604 2.00000
45 -4.3405 2.00000
46 -4.2112 2.00000
47 -4.0566 2.00032
48 -3.6852 2.05812
49 -3.6484 2.00761
50 -3.2086 -0.06747
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.139E+02 0.847E+02 0.207E+00 0.129E+02 -.893E+02 -.353E+01 0.105E+01 0.440E+01 0.329E+01 0.839E-05 -.547E-05 0.253E-05
0.189E+02 0.349E+02 -.797E+02 -.221E+02 -.354E+02 0.842E+02 0.305E+01 0.504E+00 -.439E+01 0.613E-05 0.205E-04 0.158E-04
-.463E+02 -.429E+01 0.706E+02 0.476E+02 0.714E+01 -.751E+02 -.136E+01 -.281E+01 0.449E+01 0.207E-04 0.308E-04 -.404E-04
-.377E+02 0.808E+02 0.287E+02 0.384E+02 -.861E+02 -.299E+02 -.832E+00 0.527E+01 0.118E+01 0.132E-04 -.282E-04 -.124E-04
-.820E+02 0.146E+02 -.190E+02 0.857E+02 -.132E+02 0.231E+02 -.376E+01 -.139E+01 -.402E+01 0.473E-04 0.148E-05 0.213E-05
0.823E+02 0.163E+02 0.248E+02 -.876E+02 -.152E+02 -.230E+02 0.530E+01 -.105E+01 -.176E+01 -.369E-04 -.242E-04 0.191E-05
0.161E+02 0.807E+02 0.427E+02 -.159E+02 -.861E+02 -.440E+02 -.172E+00 0.530E+01 0.139E+01 -.204E-04 -.416E-04 0.665E-06
0.128E+02 -.107E+02 0.853E+02 -.120E+02 0.135E+02 -.899E+02 -.742E+00 -.286E+01 0.461E+01 0.235E-05 0.166E-04 -.357E-04
0.832E+02 0.391E+02 -.416E+00 -.885E+02 -.401E+02 -.504E+00 0.527E+01 0.904E+00 0.914E+00 -.243E-04 -.265E-04 0.156E-04
0.174E+02 0.394E+02 -.809E+02 -.166E+02 -.401E+02 0.864E+02 -.831E+00 0.644E+00 -.530E+01 -.407E-04 -.215E-04 -.765E-05
0.512E+01 0.846E+02 0.925E+01 -.213E+01 -.889E+02 -.121E+02 -.292E+01 0.408E+01 0.268E+01 -.427E-04 -.384E-04 0.110E-04
0.254E+02 -.170E+02 -.853E+02 -.247E+02 0.170E+02 0.907E+02 -.740E+00 0.372E-01 -.531E+01 -.269E-04 -.230E-05 -.107E-04
0.878E+02 -.129E+02 -.296E+01 -.933E+02 0.124E+02 0.206E+01 0.532E+01 0.369E+00 0.900E+00 -.129E-04 -.696E-05 0.117E-04
0.330E+02 -.753E+02 0.100E+01 -.312E+02 0.808E+02 -.294E+01 -.170E+01 -.531E+01 0.192E+01 -.464E-04 -.113E-04 0.200E-04
-.154E+02 -.385E+02 -.474E+01 0.147E+02 0.388E+02 0.510E+01 -.176E+01 0.331E+00 -.936E+00 0.241E-04 -.880E-05 -.762E-04
-.686E+01 -.104E+03 0.154E+02 0.796E+01 0.108E+03 -.174E+02 -.123E+01 -.605E+01 0.225E+01 -.281E-04 0.383E-04 -.189E-04
0.277E+02 -.414E+02 0.474E+01 -.262E+02 0.409E+02 -.285E+01 0.211E+01 -.262E+00 0.501E+00 0.149E-04 -.117E-04 -.669E-04
0.660E+02 -.251E+03 -.772E+02 -.761E+02 0.226E+03 0.950E+02 0.102E+02 0.247E+02 -.178E+02 -.209E-03 -.248E-04 0.159E-03
-----------------------------------------------------------------------------------------------
-.451E+01 -.319E+02 0.225E+01 -.526E-12 0.284E-13 -.114E-12 0.449E+01 0.319E+02 -.226E+01 -.759E-03 -.993E-03 0.705E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19262 4.98835 5.22920 -0.302364 1.721580 0.885068
3.24812 4.64685 5.78007 -0.032657 0.234269 -0.282970
5.56351 3.45045 3.98527 0.108065 -0.255145 -0.406932
6.70689 4.86659 6.61697 0.226366 0.211446 -0.124136
7.50315 6.15823 2.08505 -2.926301 4.222746 1.662784
5.32713 7.55320 1.85564 -0.500808 -2.557767 0.646708
7.69820 7.66006 2.73183 -1.287121 -5.473546 1.670798
6.95230 6.01939 7.46526 0.095060 0.166032 0.061135
6.89181 3.60997 7.31825 -0.078834 -0.102731 -0.039150
6.92918 3.22952 3.55017 0.269354 -0.040223 -0.115639
4.58306 3.15527 2.95613 -0.180008 -0.040216 -0.239357
2.89399 3.33614 6.26917 0.009209 -0.169783 -0.005418
2.53963 5.70238 6.47072 -0.208200 0.258845 0.057369
5.23905 8.54182 1.98182 -0.088983 4.040965 0.133493
4.36363 7.18640 1.81216 -2.293302 -1.504949 0.278765
5.66821 7.51383 0.92397 2.058272 -0.910365 -4.389036
7.70751 8.66832 2.89700 -2.318900 3.393293 0.646413
8.10286 7.65950 1.80939 2.492121 -0.067924 -5.130729
8.48080 7.40528 3.30686 3.902904 -0.835075 2.313923
6.75559 6.95295 6.92538 -0.143953 0.051314 -0.054821
8.00782 6.03133 7.78648 0.145652 -0.089843 0.030457
6.33432 6.02018 8.38422 -0.072333 0.003418 0.054386
7.94282 3.52690 7.65272 0.049293 -0.019627 -0.012719
6.67825 2.75767 6.66008 0.022634 -0.108463 -0.030613
6.25763 3.51072 8.22115 -0.071638 -0.002815 0.080639
7.19228 3.80193 2.63918 -0.051813 0.030223 -0.039132
7.08044 2.16240 3.31241 -0.070135 -0.098002 0.003294
7.64292 3.50251 4.33894 -0.022023 0.024999 0.070206
3.56525 3.36223 3.31148 -0.022817 0.037861 0.076858
4.63282 2.08727 2.68471 0.070333 -0.098784 0.038120
4.74364 3.73241 2.02675 0.073685 0.026693 -0.029634
1.81919 3.15483 6.08414 -0.061854 -0.053362 -0.005184
3.06748 3.21020 7.35328 0.004209 -0.019360 0.202321
3.46330 2.56341 5.74875 0.075123 -0.276922 -0.120444
2.69420 5.67734 7.56643 -0.000522 0.007955 0.116028
1.45467 5.60767 6.28897 -0.119999 -0.097502 -0.000191
2.85338 6.68235 6.10368 0.145880 0.202491 -0.021925
6.06531 8.21482 3.78056 -2.484294 0.585559 -0.577911
5.04065 8.72980 5.32173 -0.134642 -2.312087 0.322230
5.12630 8.28512 3.31078 3.634275 -0.747914 2.384744
4.83582 7.79286 5.69330 0.091068 0.662715 -0.109797
-----------------------------------------------------------------------------------
total drift: -0.024386 0.017517 -0.001040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.5927321016 eV
energy without entropy= -198.6526224320 energy(sigma->0) = -198.61269555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 0.3 %
volume of typ 3: 1.0 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.951 0.928 10.044 11.923
2 0.961 2.151 0.022 3.134
3 0.975 2.127 0.022 3.124
4 0.961 2.141 0.022 3.124
5 0.859 0.877 0.009 1.745
6 0.696 1.532 0.028 2.255
7 0.700 1.565 0.034 2.298
8 0.671 1.485 0.035 2.191
9 0.671 1.478 0.036 2.185
10 0.671 1.488 0.035 2.194
11 0.671 1.488 0.035 2.193
12 0.672 1.486 0.037 2.194
13 0.671 1.490 0.036 2.197
14 0.189 0.004 0.000 0.193
15 0.177 0.003 0.000 0.180
16 0.187 0.003 0.000 0.191
17 0.172 0.003 0.000 0.175
18 0.176 0.004 0.000 0.180
19 0.188 0.003 0.000 0.191
20 0.164 0.002 0.000 0.166
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.167 0.002 0.000 0.169
25 0.166 0.002 0.000 0.168
26 0.163 0.002 0.000 0.166
27 0.165 0.002 0.000 0.167
28 0.165 0.002 0.000 0.168
29 0.165 0.002 0.000 0.168
30 0.165 0.002 0.000 0.167
31 0.165 0.002 0.000 0.167
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.169
34 0.168 0.002 0.000 0.170
35 0.166 0.002 0.000 0.168
36 0.166 0.002 0.000 0.168
37 0.164 0.002 0.000 0.167
38 0.125 0.001 0.000 0.125
39 0.143 0.004 0.000 0.148
40 0.117 0.001 0.000 0.118
41 1.272 2.755 0.006 4.034
--------------------------------------------------
tot 15.85 23.05 10.40 49.31
total amount of memory used by VASP MPI-rank0 208349. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4352. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 172.378
User time (sec): 134.869
System time (sec): 37.509
Elapsed time (sec): 173.223
Maximum memory used (kb): 712312.
Average memory used (kb): N/A
Minor page faults: 173240
Major page faults: 0
Voluntary context switches: 19594