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 06:48:18
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 0.454 0.414 0.399- 3 2.05 4 2.08 2 2.08 5 2.51
2 0.289 0.399 0.450- 12 1.45 13 1.45 1 2.08
3 0.478 0.264 0.321- 11 1.45 10 1.45 1 2.05
4 0.574 0.410 0.524- 9 1.45 8 1.45 1 2.08
5 0.500 0.561 0.258- 40 1.01 6 1.46 7 1.47 1 2.51
6 0.403 0.616 0.211- 14 1.03 16 1.04 15 1.07 5 1.46
7 0.605 0.621 0.270- 17 1.03 18 1.04 19 1.06 5 1.47
8 0.589 0.509 0.592- 20 1.10 21 1.11 22 1.11 4 1.45
9 0.585 0.308 0.589- 24 1.10 23 1.11 25 1.11 4 1.45
10 0.592 0.240 0.286- 28 1.10 27 1.11 26 1.11 3 1.45
11 0.398 0.234 0.236- 29 1.10 30 1.11 31 1.11 3 1.45
12 0.255 0.296 0.503- 34 1.10 32 1.11 33 1.11 2 1.45
13 0.237 0.495 0.502- 37 1.10 36 1.11 35 1.11 2 1.45
14 0.382 0.678 0.266- 6 1.03
15 0.328 0.568 0.196- 6 1.07
16 0.422 0.654 0.136- 6 1.04
17 0.595 0.683 0.328- 7 1.03
18 0.628 0.662 0.196- 7 1.04
19 0.678 0.579 0.295- 7 1.06
20 0.576 0.585 0.543- 8 1.10
21 0.675 0.511 0.625- 8 1.11
22 0.532 0.512 0.664- 8 1.11
23 0.670 0.302 0.622- 9 1.11
24 0.568 0.234 0.537- 9 1.10
25 0.527 0.305 0.662- 9 1.11
26 0.616 0.282 0.207- 10 1.11
27 0.602 0.150 0.272- 10 1.11
28 0.652 0.265 0.350- 10 1.10
29 0.313 0.255 0.263- 11 1.10
30 0.401 0.143 0.220- 11 1.11
31 0.412 0.276 0.155- 11 1.11
32 0.165 0.283 0.491- 12 1.11
33 0.272 0.294 0.594- 12 1.11
34 0.299 0.225 0.465- 12 1.10
35 0.252 0.500 0.593- 13 1.11
36 0.145 0.491 0.490- 13 1.11
37 0.266 0.573 0.464- 13 1.10
38 0.463 0.792 0.397- 41 1.11
39 0.401 0.800 0.523- 41 0.97
40 0.516 0.512 0.191- 5 1.01
41 0.422 0.747 0.467- 39 0.97 38 1.11
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)
0.453681250 0.413688400 0.399357380
0.288911780 0.398987350 0.450009540
0.478377350 0.264017930 0.321270550
0.573665000 0.409526010 0.523841040
0.500149480 0.560516990 0.257724040
0.402524740 0.615520070 0.211138230
0.605445570 0.621348310 0.269663630
0.589261780 0.508609480 0.591674070
0.584506330 0.308134330 0.588978980
0.591713590 0.240110020 0.286008350
0.397701580 0.234182230 0.236058920
0.255228520 0.295752570 0.502859390
0.236559990 0.494841040 0.501763580
0.382355380 0.678213800 0.265630180
0.328063510 0.568285080 0.195734720
0.422194740 0.654369790 0.136157570
0.595337500 0.683471840 0.327951790
0.627751680 0.661780590 0.196350800
0.678319350 0.578520180 0.295323560
0.576424700 0.584970070 0.542811730
0.675181370 0.511002380 0.625021800
0.532223280 0.512178100 0.664496340
0.670308500 0.301505960 0.622296690
0.568472930 0.234214300 0.537274940
0.527210040 0.304892410 0.661625820
0.615568440 0.282015810 0.206923170
0.602116480 0.149583440 0.271866210
0.652023140 0.265376680 0.350248110
0.312557460 0.254777770 0.262961230
0.400737390 0.143497060 0.219797840
0.412439040 0.276032930 0.154767130
0.164514650 0.283279150 0.491499730
0.271616010 0.294129160 0.593836850
0.298519670 0.224535070 0.465422070
0.252325380 0.499999260 0.592800430
0.145122680 0.490846540 0.490452060
0.265643050 0.572848410 0.464021610
0.463283920 0.791911220 0.397083570
0.400865220 0.800105750 0.523031540
0.516076500 0.512362190 0.190807240
0.422167470 0.746597360 0.466797170
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)
0.45368125 0.41368840 0.39935738
0.28891178 0.39898735 0.45000954
0.47837735 0.26401793 0.32127055
0.57366500 0.40952601 0.52384104
0.50014948 0.56051699 0.25772404
0.40252474 0.61552007 0.21113823
0.60544557 0.62134831 0.26966363
0.58926178 0.50860948 0.59167407
0.58450633 0.30813433 0.58897898
0.59171359 0.24011002 0.28600835
0.39770158 0.23418223 0.23605892
0.25522852 0.29575257 0.50285939
0.23655999 0.49484104 0.50176358
0.38235538 0.67821380 0.26563018
0.32806351 0.56828508 0.19573472
0.42219474 0.65436979 0.13615757
0.59533750 0.68347184 0.32795179
0.62775168 0.66178059 0.19635080
0.67831935 0.57852018 0.29532356
0.57642470 0.58497007 0.54281173
0.67518137 0.51100238 0.62502180
0.53222328 0.51217810 0.66449634
0.67030850 0.30150596 0.62229669
0.56847293 0.23421430 0.53727494
0.52721004 0.30489241 0.66162582
0.61556844 0.28201581 0.20692317
0.60211648 0.14958344 0.27186621
0.65202314 0.26537668 0.35024811
0.31255746 0.25477777 0.26296123
0.40073739 0.14349706 0.21979784
0.41243904 0.27603293 0.15476713
0.16451465 0.28327915 0.49149973
0.27161601 0.29412916 0.59383685
0.29851967 0.22453507 0.46542207
0.25232538 0.49999926 0.59280043
0.14512268 0.49084654 0.49045206
0.26564305 0.57284841 0.46402161
0.46328392 0.79191122 0.39708357
0.40086522 0.80010575 0.52303154
0.51607650 0.51236219 0.19080724
0.42216747 0.74659736 0.46679717
position of ions in cartesian coordinates (Angst):
5.44417500 4.96426080 4.79228856
3.46694136 4.78784820 5.40011448
5.74052820 3.16821516 3.85524660
6.88398000 4.91431212 6.28609248
6.00179376 6.72620388 3.09268848
4.83029688 7.38624084 2.53365876
7.26534684 7.45617972 3.23596356
7.07114136 6.10331376 7.10008884
7.01407596 3.69761196 7.06774776
7.10056308 2.88132024 3.43210020
4.77241896 2.81018676 2.83270704
3.06274224 3.54903084 6.03431268
2.83871988 5.93809248 6.02116296
4.58826456 8.13856560 3.18756216
3.93676212 6.81942096 2.34881664
5.06633688 7.85243748 1.63389084
7.14405000 8.20166208 3.93542148
7.53302016 7.94136708 2.35620960
8.13983220 6.94224216 3.54388272
6.91709640 7.01964084 6.51374076
8.10217644 6.13202856 7.50026160
6.38667936 6.14613720 7.97395608
8.04370200 3.61807152 7.46756028
6.82167516 2.81057160 6.44729928
6.32652048 3.65870892 7.93950984
7.38682128 3.38418972 2.48307804
7.22539776 1.79500128 3.26239452
7.82427768 3.18452016 4.20297732
3.75068952 3.05733324 3.15553476
4.80884868 1.72196472 2.63757408
4.94926848 3.31239516 1.85720556
1.97417580 3.39934980 5.89799676
3.25939212 3.52954992 7.12604220
3.58223604 2.69442084 5.58506484
3.02790456 5.99999112 7.11360516
1.74147216 5.89015848 5.88542472
3.18771660 6.87418092 5.56825932
5.55940704 9.50293464 4.76500284
4.81038264 9.60126900 6.27637848
6.19291800 6.14834628 2.28968688
5.06600964 8.95916832 5.60156604
--------------------------------------------------------------------------------------------------------
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 208358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4361. 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 2289
Maximum index for augmentation-charges 1812 (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 : 1413
total energy-change (2. order) : 0.6064267E+03 (-0.3127453E+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 = 4491.58350074
-Hartree energ DENC = -8190.64892324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96487341
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01840059
eigenvalues EBANDS = -776.11385260
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.42666088 eV
energy without entropy = 606.40826029 energy(sigma->0) = 606.42052735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.6820328E+03 (-0.6615027E+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 = 4491.58350074
-Hartree energ DENC = -8190.64892324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96487341
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.00396544
eigenvalues EBANDS = -1458.13218032
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.60610199 eV
energy without entropy = -75.61006743 energy(sigma->0) = -75.60742380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.1550845E+03 (-0.1540507E+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 = 4491.58350074
-Hartree energ DENC = -8190.64892324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96487341
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01847948
eigenvalues EBANDS = -1613.23122685
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.69063447 eV
energy without entropy = -230.70911395 energy(sigma->0) = -230.69679430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.8878364E+01 (-0.8854929E+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 = 4491.58350074
-Hartree energ DENC = -8190.64892324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96487341
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01959504
eigenvalues EBANDS = -1622.11070679
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.56899886 eV
energy without entropy = -239.58859390 energy(sigma->0) = -239.57553054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.1875409E+00 (-0.1874522E+00)
number of electron 97.9999983 magnetization
augmentation part 11.0192145 magnetization
Broyden mixing:
rms(total) = 0.26651E+01 rms(broyden)= 0.26628E+01
rms(prec ) = 0.34020E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8190.64892324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.96487341
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01973716
eigenvalues EBANDS = -1622.29838979
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.75653974 eV
energy without entropy = -239.77627690 energy(sigma->0) = -239.76311879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) : 0.2321038E+02 (-0.5193034E+01)
number of electron 97.9999989 magnetization
augmentation part 10.4137505 magnetization
Broyden mixing:
rms(total) = 0.12962E+01 rms(broyden)= 0.12958E+01
rms(prec ) = 0.15377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
1.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8379.24932315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58131345
PAW double counting = 5132.44390713 -5179.51291063
entropy T*S EENTRO = 0.02011936
eigenvalues EBANDS = -1422.00244403
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.54615729 eV
energy without entropy = -216.56627664 energy(sigma->0) = -216.55286374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3062328E+01 (-0.1095442E+01)
number of electron 97.9999988 magnetization
augmentation part 10.2635061 magnetization
Broyden mixing:
rms(total) = 0.70865E+00 rms(broyden)= 0.70844E+00
rms(prec ) = 0.80946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
1.2634 1.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8479.04142905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33268734
PAW double counting = 6763.02213355 -6812.74406315
entropy T*S EENTRO = 0.02367650
eigenvalues EBANDS = -1322.25001542
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.48382965 eV
energy without entropy = -213.50750615 energy(sigma->0) = -213.49172182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) : 0.9167412E+00 (-0.1192515E+00)
number of electron 97.9999988 magnetization
augmentation part 10.2666011 magnetization
Broyden mixing:
rms(total) = 0.15666E+00 rms(broyden)= 0.15661E+00
rms(prec ) = 0.23969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.3045 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8531.02080338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38293432
PAW double counting = 8034.47233621 -8086.73905086
entropy T*S EENTRO = 0.02495316
eigenvalues EBANDS = -1269.86063852
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.56708847 eV
energy without entropy = -212.59204164 energy(sigma->0) = -212.57540619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) : 0.1568211E+00 (-0.2258694E-01)
number of electron 97.9999988 magnetization
augmentation part 10.2523968 magnetization
Broyden mixing:
rms(total) = 0.61801E-01 rms(broyden)= 0.61765E-01
rms(prec ) = 0.13244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
2.1503 1.7285 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8558.61264109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62051492
PAW double counting = 8352.74234000 -8405.05815676
entropy T*S EENTRO = 0.02501146
eigenvalues EBANDS = -1243.30051645
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.41026733 eV
energy without entropy = -212.43527879 energy(sigma->0) = -212.41860449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.3464633E-01 (-0.6965510E-02)
number of electron 97.9999988 magnetization
augmentation part 10.2466374 magnetization
Broyden mixing:
rms(total) = 0.38148E-01 rms(broyden)= 0.38124E-01
rms(prec ) = 0.89382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.0750 2.0750 0.9880 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8572.97548518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84385991
PAW double counting = 8311.70779131 -8363.75025801
entropy T*S EENTRO = 0.02546554
eigenvalues EBANDS = -1229.40017517
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.37562100 eV
energy without entropy = -212.40108654 energy(sigma->0) = -212.38410952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) : 0.1206032E-01 (-0.2394551E-02)
number of electron 97.9999989 magnetization
augmentation part 10.2534472 magnetization
Broyden mixing:
rms(total) = 0.32795E-01 rms(broyden)= 0.32735E-01
rms(prec ) = 0.66188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.3689 2.3689 1.2097 1.2097 0.9623 0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8585.65894625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05726598
PAW double counting = 8293.99102388 -8345.99745317
entropy T*S EENTRO = 0.02354743
eigenvalues EBANDS = -1216.95217913
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.36356068 eV
energy without entropy = -212.38710811 energy(sigma->0) = -212.37140982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) : 0.1582507E-02 (-0.1293429E-02)
number of electron 97.9999988 magnetization
augmentation part 10.2535219 magnetization
Broyden mixing:
rms(total) = 0.23242E-01 rms(broyden)= 0.23172E-01
rms(prec ) = 0.44587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.6822 2.6822 1.2631 1.0582 1.0387 1.0387 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8594.07012709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19044981
PAW double counting = 8270.60042353 -8322.48382086
entropy T*S EENTRO = 0.02580277
eigenvalues EBANDS = -1208.79788692
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.36197817 eV
energy without entropy = -212.38778094 energy(sigma->0) = -212.37057910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.1398670E-03 (-0.8026229E-03)
number of electron 97.9999988 magnetization
augmentation part 10.2507536 magnetization
Broyden mixing:
rms(total) = 0.15626E-01 rms(broyden)= 0.15622E-01
rms(prec ) = 0.29726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
3.6362 2.5980 1.8891 1.3657 1.0030 1.0155 1.0155 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8600.44672811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28328498
PAW double counting = 8252.67113448 -8304.43854800
entropy T*S EENTRO = 0.02544527
eigenvalues EBANDS = -1202.62988725
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.36211804 eV
energy without entropy = -212.38756331 energy(sigma->0) = -212.37059980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.7577032E-02 (-0.7271767E-03)
number of electron 97.9999989 magnetization
augmentation part 10.2491455 magnetization
Broyden mixing:
rms(total) = 0.20124E-01 rms(broyden)= 0.20061E-01
rms(prec ) = 0.30488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
4.7510 2.4967 2.2725 1.3258 1.0109 1.0109 1.0395 0.6700 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8605.49518079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31412271
PAW double counting = 8248.10956064 -8299.82877097
entropy T*S EENTRO = 0.02378735
eigenvalues EBANDS = -1197.66639460
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.36969507 eV
energy without entropy = -212.39348242 energy(sigma->0) = -212.37762419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3793412E-02 (-0.2219253E-03)
number of electron 97.9999988 magnetization
augmentation part 10.2496278 magnetization
Broyden mixing:
rms(total) = 0.66824E-02 rms(broyden)= 0.65791E-02
rms(prec ) = 0.12713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
5.1318 2.6711 2.3881 1.3465 1.0853 1.0853 1.0297 1.0297 0.6858 0.6858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8606.59796007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31014067
PAW double counting = 8250.98451517 -8302.71629281
entropy T*S EENTRO = 0.02538509
eigenvalues EBANDS = -1196.55245712
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.37348849 eV
energy without entropy = -212.39887357 energy(sigma->0) = -212.38195018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.6543691E-02 (-0.9779949E-04)
number of electron 97.9999988 magnetization
augmentation part 10.2506918 magnetization
Broyden mixing:
rms(total) = 0.46389E-02 rms(broyden)= 0.46297E-02
rms(prec ) = 0.83611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
5.9219 2.8091 2.3241 1.8893 1.2698 1.0399 1.0399 1.0132 1.0132 0.6624
0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.19478579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29219679
PAW double counting = 8255.32425371 -8307.07966422
entropy T*S EENTRO = 0.02467876
eigenvalues EBANDS = -1195.91989202
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38003218 eV
energy without entropy = -212.40471094 energy(sigma->0) = -212.38825843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) :-0.4375510E-02 (-0.5245694E-04)
number of electron 97.9999988 magnetization
augmentation part 10.2506846 magnetization
Broyden mixing:
rms(total) = 0.23458E-02 rms(broyden)= 0.23418E-02
rms(prec ) = 0.44608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
6.6179 3.4265 2.3746 2.3746 1.0758 1.0758 1.1948 1.1948 0.9808 0.9808
0.6693 0.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.46330956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28209237
PAW double counting = 8256.08409640 -8307.84612250
entropy T*S EENTRO = 0.02492706
eigenvalues EBANDS = -1195.63927206
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38440769 eV
energy without entropy = -212.40933475 energy(sigma->0) = -212.39271671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.2826107E-02 (-0.4773037E-04)
number of electron 97.9999988 magnetization
augmentation part 10.2502373 magnetization
Broyden mixing:
rms(total) = 0.15016E-02 rms(broyden)= 0.15008E-02
rms(prec ) = 0.23678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
7.0637 4.1387 2.2559 2.1146 2.1146 1.2541 1.0809 1.0809 1.0202 1.0202
0.8295 0.6683 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.63272350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27932283
PAW double counting = 8257.03420718 -8308.79926331
entropy T*S EENTRO = 0.02489209
eigenvalues EBANDS = -1195.46684967
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38723379 eV
energy without entropy = -212.41212588 energy(sigma->0) = -212.39553116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.8327593E-03 (-0.9480121E-05)
number of electron 97.9999988 magnetization
augmentation part 10.2500430 magnetization
Broyden mixing:
rms(total) = 0.14785E-02 rms(broyden)= 0.14758E-02
rms(prec ) = 0.21474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0960
8.0712 4.9636 2.6109 2.6109 2.0267 1.2969 1.2969 1.1042 1.1042 1.0171
1.0171 0.8929 0.6661 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.68732170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28116984
PAW double counting = 8256.48571289 -8308.24787484
entropy T*S EENTRO = 0.02501823
eigenvalues EBANDS = -1195.41795156
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38806655 eV
energy without entropy = -212.41308478 energy(sigma->0) = -212.39640596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) :-0.4366415E-03 (-0.5828841E-05)
number of electron 97.9999988 magnetization
augmentation part 10.2502077 magnetization
Broyden mixing:
rms(total) = 0.43021E-03 rms(broyden)= 0.42763E-03
rms(prec ) = 0.66017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
8.2741 5.3039 2.6444 2.6444 1.8655 1.8655 1.1120 1.1120 0.6663 0.6663
1.1203 1.0526 1.0526 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.64017806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27941071
PAW double counting = 8255.34681591 -8307.10506815
entropy T*S EENTRO = 0.02493271
eigenvalues EBANDS = -1195.46759690
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38850319 eV
energy without entropy = -212.41343590 energy(sigma->0) = -212.39681410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.8855009E-04 (-0.7628371E-06)
number of electron 97.9999988 magnetization
augmentation part 10.2501897 magnetization
Broyden mixing:
rms(total) = 0.28255E-03 rms(broyden)= 0.28189E-03
rms(prec ) = 0.44009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1039
8.4682 5.6511 3.0219 2.4927 2.0441 2.0441 1.1248 1.1248 0.6661 0.6661
1.1435 1.1435 1.1701 1.0300 1.0300 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.66757793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28030598
PAW double counting = 8255.63334686 -8307.39158813
entropy T*S EENTRO = 0.02492568
eigenvalues EBANDS = -1195.44118480
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38859174 eV
energy without entropy = -212.41351742 energy(sigma->0) = -212.39690030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.7106745E-04 (-0.4950018E-06)
number of electron 97.9999988 magnetization
augmentation part 10.2501686 magnetization
Broyden mixing:
rms(total) = 0.17295E-03 rms(broyden)= 0.17289E-03
rms(prec ) = 0.25916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1174
8.7158 5.8528 3.3545 2.4357 2.4357 1.7989 1.7989 1.1197 1.1197 0.6663
0.6663 1.1103 1.1103 1.0261 1.0261 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.67264009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28032659
PAW double counting = 8255.68828151 -8307.44707079
entropy T*S EENTRO = 0.02492387
eigenvalues EBANDS = -1195.43566449
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38866281 eV
energy without entropy = -212.41358668 energy(sigma->0) = -212.39697077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.3113082E-04 (-0.2489062E-06)
number of electron 97.9999988 magnetization
augmentation part 10.2501645 magnetization
Broyden mixing:
rms(total) = 0.13172E-03 rms(broyden)= 0.13171E-03
rms(prec ) = 0.18862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1482
8.8732 6.0343 3.8430 2.6358 2.4886 1.8866 1.6532 1.3086 1.3086 1.1157
1.1157 1.2282 0.6662 0.6662 0.9978 0.9978 1.0026 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.67923814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28037779
PAW double counting = 8255.72156599 -8307.48064125
entropy T*S EENTRO = 0.02492323
eigenvalues EBANDS = -1195.42886215
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38869394 eV
energy without entropy = -212.41361717 energy(sigma->0) = -212.39700169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1194226E-04 (-0.1425711E-06)
number of electron 97.9999988 magnetization
augmentation part 10.2501728 magnetization
Broyden mixing:
rms(total) = 0.67629E-04 rms(broyden)= 0.67570E-04
rms(prec ) = 0.98820E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1623
8.9387 6.1307 4.2823 2.7604 2.5311 2.1029 2.1029 1.5981 1.1247 1.1247
1.1658 1.1658 0.6662 0.6662 1.0125 1.0125 0.8824 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.67862864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28020772
PAW double counting = 8255.73146019 -8307.49052849
entropy T*S EENTRO = 0.02492661
eigenvalues EBANDS = -1195.42932385
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38870588 eV
energy without entropy = -212.41363249 energy(sigma->0) = -212.39701475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.1496482E-05 (-0.4670719E-07)
number of electron 97.9999988 magnetization
augmentation part 10.2501728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4491.58350074
-Hartree energ DENC = -8607.67680765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28013538
PAW double counting = 8255.74893846 -8307.50799676
entropy T*S EENTRO = 0.02493551
eigenvalues EBANDS = -1195.43109291
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.38870738 eV
energy without entropy = -212.41364289 energy(sigma->0) = -212.39701922
--------------------------------------------------------------------------------------------------------
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)
1-109.7612 2 -71.7483 3 -71.4709 4 -71.6985 5 -57.5632
6 -57.1342 7 -57.2404 8 -57.7732 9 -57.8029 10 -57.7166
11 -57.7229 12 -57.8178 13 -57.7821 14 -41.1419 15 -40.9487
16 -41.2653 17 -41.3131 18 -41.3741 19 -41.0963 20 -40.6280
21 -40.4821 22 -40.3948 23 -40.5203 24 -40.6638 25 -40.4223
26 -40.2935 27 -40.4458 28 -40.5927 29 -40.6026 30 -40.4468
31 -40.3058 32 -40.5449 33 -40.4483 34 -40.7004 35 -40.4078
36 -40.4853 37 -40.6523 38 -42.8418 39 -43.9926 40 -41.4827
41 -79.9036
E-fermi : -3.2693 XC(G=0): -2.4223 alpha+bet : -1.3568
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4084 2.00000
2 -24.3388 2.00000
3 -24.2041 2.00000
4 -24.1934 2.00000
5 -24.1287 2.00000
6 -23.9753 2.00000
7 -20.9534 2.00000
8 -20.6621 2.00000
9 -20.5222 2.00000
10 -19.0485 2.00000
11 -16.5093 2.00000
12 -16.1698 2.00000
13 -16.1379 2.00000
14 -16.0142 2.00000
15 -14.0237 2.00000
16 -13.5553 2.00000
17 -13.4685 2.00000
18 -13.3960 2.00000
19 -12.0343 2.00000
20 -11.4036 2.00000
21 -10.4430 2.00000
22 -10.1739 2.00000
23 -10.0510 2.00000
24 -9.9333 2.00000
25 -9.6927 2.00000
26 -9.6276 2.00000
27 -9.5749 2.00000
28 -9.5476 2.00000
29 -9.3982 2.00000
30 -9.3730 2.00000
31 -9.0406 2.00000
32 -8.6762 2.00000
33 -8.4035 2.00000
34 -8.1865 2.00000
35 -8.1222 2.00000
36 -8.0708 2.00000
37 -8.0682 2.00000
38 -8.0123 2.00000
39 -7.6298 2.00000
40 -7.5642 2.00000
41 -7.4320 2.00000
42 -6.5858 2.00000
43 -6.3936 2.00000
44 -6.3154 2.00000
45 -6.1062 2.00000
46 -5.1523 2.00000
47 -4.0970 2.00000
48 -3.4800 2.05966
49 -3.4150 1.93876
50 -0.7933 -0.00000
51 -0.5783 -0.00000
52 0.2096 -0.00000
53 0.6138 -0.00000
54 0.7545 -0.00000
55 0.7800 -0.00000
56 0.9013 -0.00000
57 1.1454 -0.00000
58 1.2928 -0.00000
59 1.4157 -0.00000
60 1.4895 -0.00000
61 1.6060 -0.00000
62 1.6737 -0.00000
63 1.7042 -0.00000
64 1.7284 -0.00000
65 1.8013 -0.00000
66 1.8843 -0.00000
67 1.9703 -0.00000
68 2.0217 -0.00000
69 2.1158 0.00000
70 2.3911 0.00000
71 2.4422 0.00000
72 2.5098 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4084 2.00000
2 -24.3388 2.00000
3 -24.2041 2.00000
4 -24.1934 2.00000
5 -24.1287 2.00000
6 -23.9754 2.00000
7 -20.9534 2.00000
8 -20.6621 2.00000
9 -20.5223 2.00000
10 -19.0485 2.00000
11 -16.5093 2.00000
12 -16.1699 2.00000
13 -16.1380 2.00000
14 -16.0141 2.00000
15 -14.0237 2.00000
16 -13.5554 2.00000
17 -13.4685 2.00000
18 -13.3960 2.00000
19 -12.0343 2.00000
20 -11.4036 2.00000
21 -10.4431 2.00000
22 -10.1740 2.00000
23 -10.0507 2.00000
24 -9.9333 2.00000
25 -9.6927 2.00000
26 -9.6278 2.00000
27 -9.5751 2.00000
28 -9.5477 2.00000
29 -9.3982 2.00000
30 -9.3730 2.00000
31 -9.0406 2.00000
32 -8.6763 2.00000
33 -8.4035 2.00000
34 -8.1861 2.00000
35 -8.1220 2.00000
36 -8.0709 2.00000
37 -8.0685 2.00000
38 -8.0123 2.00000
39 -7.6298 2.00000
40 -7.5642 2.00000
41 -7.4320 2.00000
42 -6.5866 2.00000
43 -6.3937 2.00000
44 -6.3152 2.00000
45 -6.1061 2.00000
46 -5.1518 2.00000
47 -4.0969 2.00000
48 -3.4801 2.05974
49 -3.4161 1.94221
50 -0.7913 -0.00000
51 -0.5490 -0.00000
52 0.2783 -0.00000
53 0.3821 -0.00000
54 0.7289 -0.00000
55 0.8861 -0.00000
56 1.0659 -0.00000
57 1.1550 -0.00000
58 1.2117 -0.00000
59 1.3174 -0.00000
60 1.4245 -0.00000
61 1.4395 -0.00000
62 1.5516 -0.00000
63 1.6099 -0.00000
64 1.8973 -0.00000
65 1.9380 -0.00000
66 1.9713 -0.00000
67 2.0300 -0.00000
68 2.1694 0.00000
69 2.2322 0.00000
70 2.3144 0.00000
71 2.3503 0.00000
72 2.5192 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4084 2.00000
2 -24.3388 2.00000
3 -24.2041 2.00000
4 -24.1934 2.00000
5 -24.1287 2.00000
6 -23.9753 2.00000
7 -20.9534 2.00000
8 -20.6621 2.00000
9 -20.5223 2.00000
10 -19.0486 2.00000
11 -16.5093 2.00000
12 -16.1698 2.00000
13 -16.1380 2.00000
14 -16.0142 2.00000
15 -14.0237 2.00000
16 -13.5553 2.00000
17 -13.4685 2.00000
18 -13.3961 2.00000
19 -12.0343 2.00000
20 -11.4036 2.00000
21 -10.4432 2.00000
22 -10.1739 2.00000
23 -10.0511 2.00000
24 -9.9330 2.00000
25 -9.6930 2.00000
26 -9.6276 2.00000
27 -9.5751 2.00000
28 -9.5478 2.00000
29 -9.3982 2.00000
30 -9.3731 2.00000
31 -9.0405 2.00000
32 -8.6760 2.00000
33 -8.4011 2.00000
34 -8.1865 2.00000
35 -8.1230 2.00000
36 -8.0708 2.00000
37 -8.0683 2.00000
38 -8.0125 2.00000
39 -7.6300 2.00000
40 -7.5657 2.00000
41 -7.4321 2.00000
42 -6.5858 2.00000
43 -6.3925 2.00000
44 -6.3145 2.00000
45 -6.1082 2.00000
46 -5.1520 2.00000
47 -4.0973 2.00000
48 -3.4817 2.06082
49 -3.4152 1.93957
50 -0.7845 -0.00000
51 -0.5307 -0.00000
52 0.1021 -0.00000
53 0.7028 -0.00000
54 0.7934 -0.00000
55 0.8293 -0.00000
56 0.9183 -0.00000
57 1.0784 -0.00000
58 1.1107 -0.00000
59 1.2865 -0.00000
60 1.4397 -0.00000
61 1.4846 -0.00000
62 1.5722 -0.00000
63 1.6899 -0.00000
64 1.9032 -0.00000
65 1.9739 -0.00000
66 2.0419 -0.00000
67 2.0897 0.00000
68 2.1870 0.00000
69 2.2209 0.00000
70 2.3195 0.00000
71 2.3471 0.00000
72 2.4054 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4084 2.00000
2 -24.3388 2.00000
3 -24.2041 2.00000
4 -24.1934 2.00000
5 -24.1287 2.00000
6 -23.9753 2.00000
7 -20.9534 2.00000
8 -20.6621 2.00000
9 -20.5223 2.00000
10 -19.0486 2.00000
11 -16.5093 2.00000
12 -16.1698 2.00000
13 -16.1380 2.00000
14 -16.0141 2.00000
15 -14.0237 2.00000
16 -13.5554 2.00000
17 -13.4686 2.00000
18 -13.3960 2.00000
19 -12.0341 2.00000
20 -11.4036 2.00000
21 -10.4431 2.00000
22 -10.1738 2.00000
23 -10.0510 2.00000
24 -9.9332 2.00000
25 -9.6927 2.00000
26 -9.6277 2.00000
27 -9.5749 2.00000
28 -9.5478 2.00000
29 -9.3981 2.00000
30 -9.3732 2.00000
31 -9.0407 2.00000
32 -8.6761 2.00000
33 -8.4036 2.00000
34 -8.1864 2.00000
35 -8.1222 2.00000
36 -8.0707 2.00000
37 -8.0683 2.00000
38 -8.0124 2.00000
39 -7.6299 2.00000
40 -7.5643 2.00000
41 -7.4320 2.00000
42 -6.5857 2.00000
43 -6.3939 2.00000
44 -6.3154 2.00000
45 -6.1063 2.00000
46 -5.1520 2.00000
47 -4.0977 2.00000
48 -3.4784 2.05845
49 -3.4151 1.93905
50 -0.7910 -0.00000
51 -0.5367 -0.00000
52 0.1217 -0.00000
53 0.4534 -0.00000
54 0.8664 -0.00000
55 0.9287 -0.00000
56 0.9699 -0.00000
57 1.0662 -0.00000
58 1.1707 -0.00000
59 1.2891 -0.00000
60 1.4384 -0.00000
61 1.5134 -0.00000
62 1.6016 -0.00000
63 1.7564 -0.00000
64 1.8641 -0.00000
65 1.9577 -0.00000
66 2.0312 -0.00000
67 2.1169 0.00000
68 2.1254 0.00000
69 2.2098 0.00000
70 2.2998 0.00000
71 2.3465 0.00000
72 2.4061 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4084 2.00000
2 -24.3388 2.00000
3 -24.2041 2.00000
4 -24.1934 2.00000
5 -24.1287 2.00000
6 -23.9752 2.00000
7 -20.9533 2.00000
8 -20.6620 2.00000
9 -20.5222 2.00000
10 -19.0485 2.00000
11 -16.5092 2.00000
12 -16.1698 2.00000
13 -16.1379 2.00000
14 -16.0141 2.00000
15 -14.0236 2.00000
16 -13.5553 2.00000
17 -13.4684 2.00000
18 -13.3961 2.00000
19 -12.0341 2.00000
20 -11.4035 2.00000
21 -10.4430 2.00000
22 -10.1739 2.00000
23 -10.0507 2.00000
24 -9.9330 2.00000
25 -9.6929 2.00000
26 -9.6277 2.00000
27 -9.5752 2.00000
28 -9.5478 2.00000
29 -9.3981 2.00000
30 -9.3729 2.00000
31 -9.0404 2.00000
32 -8.6760 2.00000
33 -8.4010 2.00000
34 -8.1859 2.00000
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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 23.72891 23.72891 23.72891
Ewald 940.75799 2545.34745 1005.47111 -15.33407 223.25439 -63.46208
Hartree 2334.63451 3809.18520 2463.85628 -1.89467 125.83396 -59.02025
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5454440 5.1839969 -0.3385234 -4.2664174 7.1921111 1.2584231
in kB -0.5057280 4.8065291 -0.3138741 -3.9557623 6.6684244 1.1667922
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VOLUME and BASIS-vectors are now :
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length of vectors
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.44418 4.96426 4.79229 0.560394 1.325444 -1.179158
3.46694 4.78785 5.40011 0.019601 0.151100 -0.094817
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6.00179 6.72620 3.09269 -0.415865 -2.150619 1.975564
4.83030 7.38624 2.53366 -0.757998 0.161408 0.887458
7.26535 7.45618 3.23596 -0.470427 -0.182455 0.957701
7.07114 6.10331 7.10009 0.034161 0.000183 -0.026684
7.01408 3.69761 7.06775 -0.003678 -0.017965 -0.003296
7.10056 2.88132 3.43210 0.025011 -0.008056 -0.034644
4.77242 2.81019 2.83271 -0.009187 -0.026857 -0.036450
3.06274 3.54903 6.03431 -0.003145 -0.053313 -0.007454
2.83872 5.93809 6.02116 -0.050579 0.052891 -0.015615
4.58826 8.13857 3.18756 -1.378943 2.417551 1.670522
3.93676 6.81942 2.34882 -0.440121 -0.856744 0.081140
5.06634 7.85244 1.63389 0.673023 1.029618 -2.178746
7.14405 8.20166 3.93542 -0.083429 2.265280 2.019944
7.53302 7.94137 2.35621 0.428582 1.052948 -2.268398
8.13983 6.94224 3.54388 0.810978 -1.250761 0.409730
6.91710 7.01964 6.51374 -0.032473 0.027763 -0.055994
8.10218 6.13203 7.50026 0.058335 -0.014596 0.031953
6.38668 6.14614 7.97396 -0.027973 0.010189 0.042098
8.04370 3.61807 7.46756 0.027424 -0.023781 0.018719
6.82168 2.81057 6.44730 0.002012 -0.015193 -0.024249
6.32652 3.65871 7.93951 -0.028826 0.001306 0.046682
7.38682 3.38419 2.48308 0.025319 0.037147 -0.060167
7.22540 1.79500 3.26239 0.005996 -0.054864 0.004545
7.82428 3.18452 4.20298 0.002936 0.007086 0.015489
3.75069 3.05733 3.15553 -0.021912 0.008426 0.013680
4.80885 1.72196 2.63757 -0.005838 -0.068695 -0.005741
4.94927 3.31240 1.85721 0.010291 0.030605 -0.075661
1.97418 3.39935 5.89800 -0.029798 -0.027458 0.008609
3.25939 3.52955 7.12604 -0.001624 0.004531 0.098848
3.58224 2.69442 5.58506 0.043282 -0.101948 -0.053836
3.02790 5.99999 7.11361 -0.010593 0.020868 0.063312
1.74147 5.89016 5.88542 -0.052957 -0.011032 0.016941
3.18772 6.87418 5.56826 0.051316 0.101296 -0.048042
5.55941 9.50293 4.76500 -1.993112 -1.764154 3.489917
4.81038 9.60127 6.27638 0.074042 0.602517 0.011675
6.19292 6.14835 2.28969 1.067676 -3.677948 -2.417612
5.06601 8.95917 5.60157 1.903919 1.213996 -3.426069
-----------------------------------------------------------------------------------
total drift: -0.006005 -0.016378 0.006660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.3887073812 eV
energy without entropy= -212.4136428872 energy(sigma->0) = -212.39701922
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.934 0.993 10.039 11.967
2 0.963 2.140 0.022 3.125
3 0.961 2.152 0.022 3.134
4 0.964 2.138 0.021 3.123
5 0.675 1.489 0.034 2.198
6 0.688 1.601 0.034 2.323
7 0.688 1.599 0.033 2.320
8 0.670 1.477 0.036 2.182
9 0.670 1.477 0.036 2.182
10 0.670 1.476 0.036 2.181
11 0.670 1.476 0.036 2.182
12 0.671 1.480 0.036 2.186
13 0.670 1.479 0.036 2.185
14 0.184 0.003 0.000 0.187
15 0.170 0.002 0.000 0.172
16 0.179 0.003 0.000 0.182
17 0.183 0.003 0.000 0.186
18 0.178 0.003 0.000 0.181
19 0.173 0.002 0.000 0.175
20 0.166 0.002 0.000 0.168
21 0.166 0.002 0.000 0.168
22 0.165 0.002 0.000 0.167
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.165 0.002 0.000 0.167
26 0.166 0.002 0.000 0.168
27 0.166 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.168
31 0.166 0.002 0.000 0.168
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.168
34 0.166 0.002 0.000 0.169
35 0.165 0.002 0.000 0.168
36 0.165 0.002 0.000 0.168
37 0.166 0.002 0.000 0.168
38 0.124 0.003 0.000 0.126
39 0.159 0.006 0.000 0.165
40 0.190 0.003 0.000 0.194
41 1.255 2.867 0.012 4.134
--------------------------------------------------
tot 15.67 23.91 10.43 50.01
total amount of memory used by VASP MPI-rank0 208358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4361. 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): 164.698
User time (sec): 128.906
System time (sec): 35.793
Elapsed time (sec): 165.698
Maximum memory used (kb): 712796.
Average memory used (kb): N/A
Minor page faults: 184592
Major page faults: 0
Voluntary context switches: 17496