vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.02.16 00:22:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.537 0.497 0.480- 4 2.10 3 2.10 2 2.11 5 2.24
2 0.397 0.493 0.466- 12 1.46 11 1.46 1 2.11
3 0.591 0.393 0.403- 16 1.46 15 1.47 1 2.10
4 0.594 0.461 0.603- 13 1.46 14 1.46 1 2.10
5 0.583 0.628 0.425- 10 1.53 9 1.54 6 1.55 1 2.24
6 0.576 0.705 0.494- 18 1.10 17 1.10 5 1.55 7 1.56
7 0.671 0.720 0.533- 20 1.10 19 1.10 8 1.54 6 1.56
8 0.730 0.647 0.492- 21 1.10 22 1.10 9 1.53 7 1.54
9 0.684 0.626 0.404- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.526 0.642 0.343- 26 1.10 27 1.10 25 1.11 5 1.53
11 0.347 0.566 0.506- 30 1.10 29 1.11 28 1.11 2 1.46
12 0.346 0.410 0.473- 33 1.10 31 1.11 32 1.11 2 1.46
13 0.588 0.525 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.577 0.371 0.635- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.685 0.367 0.413- 42 1.10 40 1.11 41 1.11 3 1.47
16 0.564 0.389 0.310- 43 1.10 44 1.11 45 1.11 3 1.46
17 0.553 0.765 0.459- 6 1.10
18 0.526 0.692 0.546- 6 1.10
19 0.695 0.786 0.514- 7 1.10
20 0.671 0.718 0.607- 7 1.10
21 0.800 0.669 0.483- 8 1.10
22 0.731 0.587 0.534- 8 1.10
23 0.708 0.564 0.372- 9 1.10
24 0.697 0.680 0.355- 9 1.11
25 0.543 0.707 0.312- 10 1.11
26 0.454 0.643 0.358- 10 1.10
27 0.536 0.590 0.292- 10 1.10
28 0.331 0.555 0.577- 11 1.11
29 0.282 0.573 0.472- 11 1.11
30 0.381 0.631 0.501- 11 1.10
31 0.281 0.419 0.440- 12 1.11
32 0.331 0.392 0.543- 12 1.11
33 0.380 0.353 0.441- 12 1.10
34 0.522 0.526 0.709- 13 1.11
35 0.603 0.593 0.652- 13 1.10
36 0.638 0.509 0.728- 13 1.11
37 0.585 0.322 0.582- 14 1.10
38 0.510 0.363 0.665- 14 1.11
39 0.625 0.353 0.688- 14 1.11
40 0.730 0.409 0.372- 15 1.11
41 0.696 0.298 0.391- 15 1.11
42 0.708 0.372 0.483- 15 1.10
43 0.493 0.405 0.303- 16 1.10
44 0.573 0.320 0.284- 16 1.11
45 0.603 0.434 0.266- 16 1.11
46 0.525 0.298 0.431- 48 1.01
47 0.495 0.219 0.491- 48 0.97
48 0.499 0.236 0.429- 47 0.97 46 1.01
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.536859580 0.497129500 0.480389080
0.396740480 0.493036650 0.466382210
0.590903460 0.393045810 0.403357850
0.594477550 0.460743890 0.602947310
0.583377940 0.627562470 0.425336210
0.575965740 0.704708910 0.494061770
0.670674270 0.719835070 0.533435890
0.730444380 0.647177760 0.491840990
0.684025250 0.625820370 0.403563220
0.525645390 0.642177020 0.342535100
0.346622130 0.566191490 0.506312750
0.346374520 0.410213000 0.473212930
0.588430300 0.524879030 0.675754550
0.577049990 0.370757710 0.635472220
0.684946180 0.367477380 0.413283790
0.564117370 0.388568680 0.309634250
0.553232090 0.765048270 0.458520890
0.525874780 0.692209130 0.546115570
0.694876750 0.786449850 0.514460360
0.671474100 0.717664170 0.606740130
0.799979520 0.669158310 0.483493500
0.731476790 0.587125880 0.534261230
0.707557880 0.563995520 0.371829250
0.697305410 0.680326500 0.355205910
0.542773930 0.707061470 0.311944150
0.454108190 0.642571730 0.358382480
0.536390160 0.590138460 0.291880330
0.330815190 0.554896080 0.577428100
0.281503260 0.572961990 0.472451430
0.380719460 0.631008990 0.500689410
0.281186990 0.418809110 0.439731710
0.330617950 0.392369840 0.543062540
0.380304890 0.353380340 0.441447310
0.522299280 0.525767980 0.709152580
0.602980060 0.592761720 0.652285490
0.638239050 0.509039500 0.728054710
0.584843910 0.321527220 0.581639350
0.509576650 0.362625090 0.665026010
0.625494880 0.352943210 0.688458280
0.730132870 0.409445350 0.372405390
0.695671930 0.297837720 0.390684060
0.707649480 0.371586010 0.482844970
0.492941430 0.404888140 0.303407970
0.573084210 0.319935020 0.283714300
0.603200240 0.434181680 0.266432560
0.525464120 0.298314210 0.431102430
0.494782380 0.219056620 0.490997650
0.499246000 0.236212740 0.428762590
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
42 42
43 43
44 44
45 45
46 46
47 47
48 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 82
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 12 31 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 24.46 24.46 24.46*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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 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 = 114.0000 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 = 0.30E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 70.31 474.49
Fermi-wavevector in a.u.,A,eV,Ry = 0.529198 1.000040 3.810324 0.280051
Thomas-Fermi vector in A = 1.551183
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 25
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.53685958 0.49712950 0.48038908
0.39674048 0.49303665 0.46638221
0.59090346 0.39304581 0.40335785
0.59447755 0.46074389 0.60294731
0.58337794 0.62756247 0.42533621
0.57596574 0.70470891 0.49406177
0.67067427 0.71983507 0.53343589
0.73044438 0.64717776 0.49184099
0.68402525 0.62582037 0.40356322
0.52564539 0.64217702 0.34253510
0.34662213 0.56619149 0.50631275
0.34637452 0.41021300 0.47321293
0.58843030 0.52487903 0.67575455
0.57704999 0.37075771 0.63547222
0.68494618 0.36747738 0.41328379
0.56411737 0.38856868 0.30963425
0.55323209 0.76504827 0.45852089
0.52587478 0.69220913 0.54611557
0.69487675 0.78644985 0.51446036
0.67147410 0.71766417 0.60674013
0.79997952 0.66915831 0.48349350
0.73147679 0.58712588 0.53426123
0.70755788 0.56399552 0.37182925
0.69730541 0.68032650 0.35520591
0.54277393 0.70706147 0.31194415
0.45410819 0.64257173 0.35838248
0.53639016 0.59013846 0.29188033
0.33081519 0.55489608 0.57742810
0.28150326 0.57296199 0.47245143
0.38071946 0.63100899 0.50068941
0.28118699 0.41880911 0.43973171
0.33061795 0.39236984 0.54306254
0.38030489 0.35338034 0.44144731
0.52229928 0.52576798 0.70915258
0.60298006 0.59276172 0.65228549
0.63823905 0.50903950 0.72805471
0.58484391 0.32152722 0.58163935
0.50957665 0.36262509 0.66502601
0.62549488 0.35294321 0.68845828
0.73013287 0.40944535 0.37240539
0.69567193 0.29783772 0.39068406
0.70764948 0.37158601 0.48284497
0.49294143 0.40488814 0.30340797
0.57308421 0.31993502 0.28371430
0.60320024 0.43418168 0.26643256
0.52546412 0.29831421 0.43110243
0.49478238 0.21905662 0.49099765
0.49924600 0.23621274 0.42876259
position of ions in cartesian coordinates (Angst):
8.05289370 7.45694250 7.20583620
5.95110720 7.39554975 6.99573315
8.86355190 5.89568715 6.05036775
8.91716325 6.91115835 9.04420965
8.75066910 9.41343705 6.38004315
8.63948610 10.57063365 7.41092655
10.06011405 10.79752605 8.00153835
10.95666570 9.70766640 7.37761485
10.26037875 9.38730555 6.05344830
7.88468085 9.63265530 5.13802650
5.19933195 8.49287235 7.59469125
5.19561780 6.15319500 7.09819395
8.82645450 7.87318545 10.13631825
8.65574985 5.56136565 9.53208330
10.27419270 5.51216070 6.19925685
8.46176055 5.82853020 4.64451375
8.29848135 11.47572405 6.87781335
7.88812170 10.38313695 8.19173355
10.42315125 11.79674775 7.71690540
10.07211150 10.76496255 9.10110195
11.99969280 10.03737465 7.25240250
10.97215185 8.80688820 8.01391845
10.61336820 8.45993280 5.57743875
10.45958115 10.20489750 5.32808865
8.14160895 10.60592205 4.67916225
6.81162285 9.63857595 5.37573720
8.04585240 8.85207690 4.37820495
4.96222785 8.32344120 8.66142150
4.22254890 8.59442985 7.08677145
5.71079190 9.46513485 7.51034115
4.21780485 6.28213665 6.59597565
4.95926925 5.88554760 8.14593810
5.70457335 5.30070510 6.62170965
7.83448920 7.88651970 10.63728870
9.04470090 8.89142580 9.78428235
9.57358575 7.63559250 10.92082065
8.77265865 4.82290830 8.72459025
7.64364975 5.43937635 9.97539015
9.38242320 5.29414815 10.32687420
10.95199305 6.14168025 5.58608085
10.43507895 4.46756580 5.86026090
10.61474220 5.57379015 7.24267455
7.39412145 6.07332210 4.55111955
8.59626315 4.79902530 4.25571450
9.04800360 6.51272520 3.99648840
7.88196180 4.47471315 6.46653645
7.42173570 3.28584930 7.36496475
7.48869000 3.54319110 6.43143885
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 610525. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6130. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 114.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2764
Maximum index for augmentation-charges 6576 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7763091E+03 (-0.3219197E+04)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13167.41735267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25431246
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = -0.00634044
eigenvalues EBANDS = -862.73903895
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.30908142 eV
energy without entropy = 776.31542186 energy(sigma->0) = 776.31119490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7800466E+03 (-0.7385302E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13167.41735267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25431246
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1642.80358193
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.73752531 eV
energy without entropy = -3.74912112 energy(sigma->0) = -3.74139058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2587959E+03 (-0.2568241E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13167.41735267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25431246
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01546502
eigenvalues EBANDS = -1901.60331847
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.53339264 eV
energy without entropy = -262.54885766 energy(sigma->0) = -262.53854765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2151427E+02 (-0.2143255E+02)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13167.41735267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25431246
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01368969
eigenvalues EBANDS = -1923.11581006
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.04765956 eV
energy without entropy = -284.06134925 energy(sigma->0) = -284.05222279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5349503E+00 (-0.5345528E+00)
number of electron 113.9999997 magnetization
augmentation part 11.3365478 magnetization
Broyden mixing:
rms(total) = 0.27360E+01 rms(broyden)= 0.27337E+01
rms(prec ) = 0.32309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13167.41735267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25431246
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01374657
eigenvalues EBANDS = -1923.65081725
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.58260987 eV
energy without entropy = -284.59635644 energy(sigma->0) = -284.58719206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2384631E+02 (-0.4766440E+01)
number of electron 113.9999995 magnetization
augmentation part 10.7684586 magnetization
Broyden mixing:
rms(total) = 0.13494E+01 rms(broyden)= 0.13490E+01
rms(prec ) = 0.15203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
1.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13378.51901779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.81608875
PAW double counting = 5680.97883833 -5730.24521923
entropy T*S EENTRO = 0.01160307
eigenvalues EBANDS = -1700.70683754
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.73629696 eV
energy without entropy = -260.74790003 energy(sigma->0) = -260.74016465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3446617E+01 (-0.1234846E+01)
number of electron 113.9999995 magnetization
augmentation part 10.5890026 magnetization
Broyden mixing:
rms(total) = 0.72090E+00 rms(broyden)= 0.72069E+00
rms(prec ) = 0.78691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
1.3226 2.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13501.57081978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.73086351
PAW double counting = 7583.17246399 -7634.86655801
entropy T*S EENTRO = 0.01164078
eigenvalues EBANDS = -1578.69551817
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.28968022 eV
energy without entropy = -257.30132100 energy(sigma->0) = -257.29356048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9049082E+00 (-0.1586073E+00)
number of electron 113.9999995 magnetization
augmentation part 10.6030395 magnetization
Broyden mixing:
rms(total) = 0.14031E+00 rms(broyden)= 0.14022E+00
rms(prec ) = 0.20297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
2.2984 1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13562.55460708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.16311405
PAW double counting = 9052.22103638 -9106.62092424
entropy T*S EENTRO = 0.01192050
eigenvalues EBANDS = -1517.53355906
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.38477199 eV
energy without entropy = -256.39669249 energy(sigma->0) = -256.38874549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1378281E+00 (-0.3423821E-01)
number of electron 113.9999995 magnetization
augmentation part 10.5737445 magnetization
Broyden mixing:
rms(total) = 0.68065E-01 rms(broyden)= 0.67986E-01
rms(prec ) = 0.11868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
1.0749 1.0749 2.1806 1.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13592.83741236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.34809528
PAW double counting = 9286.24814878 -9340.47253585
entropy T*S EENTRO = 0.01172057
eigenvalues EBANDS = -1488.47320781
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.24694392 eV
energy without entropy = -256.25866450 energy(sigma->0) = -256.25085078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4285847E-01 (-0.6811163E-02)
number of electron 113.9999995 magnetization
augmentation part 10.5739800 magnetization
Broyden mixing:
rms(total) = 0.35215E-01 rms(broyden)= 0.35196E-01
rms(prec ) = 0.76769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.0838 2.0838 1.0568 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13610.45993046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.56205747
PAW double counting = 9276.31688060 -9330.46424508
entropy T*S EENTRO = 0.01176754
eigenvalues EBANDS = -1471.09886298
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.20408545 eV
energy without entropy = -256.21585299 energy(sigma->0) = -256.20800796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1585427E-01 (-0.1665731E-02)
number of electron 113.9999995 magnetization
augmentation part 10.5772571 magnetization
Broyden mixing:
rms(total) = 0.21771E-01 rms(broyden)= 0.21766E-01
rms(prec ) = 0.53428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.5269 2.5269 1.2004 1.2004 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13624.94082121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.78272947
PAW double counting = 9256.01644726 -9310.08617257
entropy T*S EENTRO = 0.01188502
eigenvalues EBANDS = -1456.90054661
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.18823118 eV
energy without entropy = -256.20011620 energy(sigma->0) = -256.19219285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.6208151E-02 (-0.1464349E-02)
number of electron 113.9999995 magnetization
augmentation part 10.5757619 magnetization
Broyden mixing:
rms(total) = 0.14838E-01 rms(broyden)= 0.14833E-01
rms(prec ) = 0.31566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
3.4703 2.5106 1.3133 1.1999 1.1999 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13642.01123964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.00404954
PAW double counting = 9222.22650682 -9276.12644863
entropy T*S EENTRO = 0.01190954
eigenvalues EBANDS = -1440.21504811
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.18202302 eV
energy without entropy = -256.19393256 energy(sigma->0) = -256.18599287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5175158E-02 (-0.9996466E-03)
number of electron 113.9999995 magnetization
augmentation part 10.5723715 magnetization
Broyden mixing:
rms(total) = 0.96661E-02 rms(broyden)= 0.96593E-02
rms(prec ) = 0.17381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8411
4.5156 2.5412 2.2252 1.1869 1.1869 0.9647 1.0543 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13654.18403786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.13885440
PAW double counting = 9205.77752065 -9259.59197343
entropy T*S EENTRO = 0.01193047
eigenvalues EBANDS = -1428.26773986
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.18719818 eV
energy without entropy = -256.19912865 energy(sigma->0) = -256.19117500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1303595E-01 (-0.2118752E-03)
number of electron 113.9999995 magnetization
augmentation part 10.5728627 magnetization
Broyden mixing:
rms(total) = 0.55298E-02 rms(broyden)= 0.55279E-02
rms(prec ) = 0.96385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
5.2713 2.4647 2.4647 1.6052 1.1027 1.1027 0.9892 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13657.98472640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.13177456
PAW double counting = 9207.51384020 -9261.33932212
entropy T*S EENTRO = 0.01196567
eigenvalues EBANDS = -1424.46201352
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.20023413 eV
energy without entropy = -256.21219981 energy(sigma->0) = -256.20422269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1033299E-01 (-0.1337233E-03)
number of electron 113.9999995 magnetization
augmentation part 10.5742814 magnetization
Broyden mixing:
rms(total) = 0.34802E-02 rms(broyden)= 0.34783E-02
rms(prec ) = 0.59023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0514
6.5565 3.0099 2.1781 2.1781 1.0847 1.0847 1.3116 0.9565 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.03148754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.10688488
PAW double counting = 9215.68636892 -9269.52672706
entropy T*S EENTRO = 0.01196557
eigenvalues EBANDS = -1423.38581935
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.21056713 eV
energy without entropy = -256.22253269 energy(sigma->0) = -256.21455565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5632966E-02 (-0.4890103E-04)
number of electron 113.9999995 magnetization
augmentation part 10.5738111 magnetization
Broyden mixing:
rms(total) = 0.18515E-02 rms(broyden)= 0.18507E-02
rms(prec ) = 0.32689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0656
6.8487 3.2988 2.3257 2.0219 1.4481 1.4481 1.1115 1.1115 0.9605 1.0733
1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.61155955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.09306514
PAW double counting = 9215.32255415 -9269.16509971
entropy T*S EENTRO = 0.01195242
eigenvalues EBANDS = -1422.79536000
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.21620009 eV
energy without entropy = -256.22815251 energy(sigma->0) = -256.22018423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3077575E-02 (-0.2689172E-04)
number of electron 113.9999995 magnetization
augmentation part 10.5735346 magnetization
Broyden mixing:
rms(total) = 0.87807E-03 rms(broyden)= 0.87755E-03
rms(prec ) = 0.17314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1539
7.5893 4.0075 2.4097 2.4097 1.5730 1.1056 1.1056 1.3712 1.1260 1.1260
1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.72395803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08956438
PAW double counting = 9216.05119057 -9269.90094519
entropy T*S EENTRO = 0.01194593
eigenvalues EBANDS = -1422.67532278
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.21927767 eV
energy without entropy = -256.23122359 energy(sigma->0) = -256.22325964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1263069E-02 (-0.8646199E-05)
number of electron 113.9999995 magnetization
augmentation part 10.5735310 magnetization
Broyden mixing:
rms(total) = 0.63652E-03 rms(broyden)= 0.63637E-03
rms(prec ) = 0.11019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1571
7.6421 4.4358 2.5098 2.5098 1.5159 1.5159 1.5182 1.1062 1.1062 1.0899
1.0899 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.76421357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08727788
PAW double counting = 9215.68583316 -9269.53295792
entropy T*S EENTRO = 0.01194335
eigenvalues EBANDS = -1422.63667110
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22054074 eV
energy without entropy = -256.23248409 energy(sigma->0) = -256.22452185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5793863E-03 (-0.2957534E-05)
number of electron 113.9999995 magnetization
augmentation part 10.5735550 magnetization
Broyden mixing:
rms(total) = 0.32825E-03 rms(broyden)= 0.32811E-03
rms(prec ) = 0.60675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1982
7.8867 5.1297 2.6714 2.6307 2.0163 1.6451 1.1090 1.1090 1.2356 1.2356
0.9746 0.9746 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.81561770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08802958
PAW double counting = 9215.28456832 -9269.12905264
entropy T*S EENTRO = 0.01194548
eigenvalues EBANDS = -1422.58924063
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22112012 eV
energy without entropy = -256.23306560 energy(sigma->0) = -256.22510195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2361095E-03 (-0.1007381E-05)
number of electron 113.9999995 magnetization
augmentation part 10.5735140 magnetization
Broyden mixing:
rms(total) = 0.21603E-03 rms(broyden)= 0.21597E-03
rms(prec ) = 0.38522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2120
7.9686 5.6334 3.0798 2.4865 2.1892 1.6575 1.3445 1.3445 1.0971 1.0971
0.9730 1.0590 1.0590 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.81295622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08769358
PAW double counting = 9215.08740672 -9268.93173739
entropy T*S EENTRO = 0.01194526
eigenvalues EBANDS = -1422.59195564
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22135623 eV
energy without entropy = -256.23330149 energy(sigma->0) = -256.22533799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1078226E-03 (-0.4550422E-06)
number of electron 113.9999995 magnetization
augmentation part 10.5735051 magnetization
Broyden mixing:
rms(total) = 0.11366E-03 rms(broyden)= 0.11358E-03
rms(prec ) = 0.22269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2636
8.1086 6.1052 3.4070 2.6212 2.3162 2.0389 1.6770 1.2865 1.2865 1.0981
1.0981 1.0860 1.0860 0.9598 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.82624221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08756192
PAW double counting = 9215.05240716 -9268.89696909
entropy T*S EENTRO = 0.01194524
eigenvalues EBANDS = -1422.57841453
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22146405 eV
energy without entropy = -256.23340929 energy(sigma->0) = -256.22544580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.5568469E-04 (-0.5831541E-06)
number of electron 113.9999995 magnetization
augmentation part 10.5734955 magnetization
Broyden mixing:
rms(total) = 0.10131E-03 rms(broyden)= 0.10125E-03
rms(prec ) = 0.14954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2621
8.2498 6.3273 3.9339 2.6499 2.3448 2.1899 1.5444 1.3622 1.3622 1.0964
1.0964 1.1051 1.1051 1.0985 1.0985 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.84768796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08744544
PAW double counting = 9215.10606293 -9268.95133541
entropy T*S EENTRO = 0.01194555
eigenvalues EBANDS = -1422.55619775
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22151974 eV
energy without entropy = -256.23346529 energy(sigma->0) = -256.22550159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1041547E-04 (-0.8898490E-07)
number of electron 113.9999995 magnetization
augmentation part 10.5735036 magnetization
Broyden mixing:
rms(total) = 0.40440E-04 rms(broyden)= 0.40424E-04
rms(prec ) = 0.83342E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2729
8.3059 6.6672 4.3258 2.8298 2.3948 2.0549 1.5113 1.5113 1.6302 1.0998
1.0998 1.2176 1.0731 1.0731 1.1434 1.0098 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.85463223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08745813
PAW double counting = 9215.10643316 -9268.95154545
entropy T*S EENTRO = 0.01194599
eigenvalues EBANDS = -1422.54943721
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22153015 eV
energy without entropy = -256.23347614 energy(sigma->0) = -256.22551215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8872353E-05 (-0.7456622E-07)
number of electron 113.9999995 magnetization
augmentation part 10.5735036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9193.22832802
-Hartree energ DENC = -13659.86041901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.08742816
PAW double counting = 9215.13042254 -9268.97560405
entropy T*S EENTRO = 0.01194643
eigenvalues EBANDS = -1422.54356056
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.22153903 eV
energy without entropy = -256.23348546 energy(sigma->0) = -256.22552117
--------------------------------------------------------------------------------------------------------
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)
1-110.5124 2 -72.2634 3 -72.4525 4 -72.2949 5 -58.5029
6 -58.1035 7 -57.9820 8 -57.9252 9 -58.0743 10 -57.9552
11 -58.4461 12 -58.1658 13 -58.4563 14 -58.4222 15 -58.3716
16 -58.3687 17 -41.1743 18 -41.3386 19 -41.0953 20 -41.1586
21 -41.1133 22 -41.0069 23 -41.2608 24 -41.1644 25 -41.1974
26 -41.2094 27 -41.2593 28 -41.0367 29 -41.1173 30 -41.4206
31 -40.9216 32 -40.8259 33 -40.9201 34 -41.0322 35 -41.4071
36 -41.1311 37 -41.3146 38 -41.0112 39 -41.1260 40 -41.0266
41 -40.9908 42 -41.1900 43 -41.2454 44 -40.9578 45 -41.0378
46 -42.0565 47 -43.2136 48 -78.9085
E-fermi : -3.8123 XC(G=0): -1.4479 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1188 2.00000
2 -25.0436 2.00000
3 -24.9862 2.00000
4 -24.9474 2.00000
5 -24.8854 2.00000
6 -23.5176 2.00000
7 -21.4897 2.00000
8 -21.2025 2.00000
9 -21.1775 2.00000
10 -20.4025 2.00000
11 -18.0018 2.00000
12 -17.0987 2.00000
13 -16.7439 2.00000
14 -16.6513 2.00000
15 -16.5724 2.00000
16 -15.6206 2.00000
17 -14.6439 2.00000
18 -14.1784 2.00000
19 -14.1522 2.00000
20 -13.5007 2.00000
21 -12.8220 2.00000
22 -12.0861 2.00000
23 -11.6142 2.00000
24 -11.2168 2.00000
25 -10.9825 2.00000
26 -10.7323 2.00000
27 -10.6610 2.00000
28 -10.2774 2.00000
29 -10.1990 2.00000
30 -10.1707 2.00000
31 -10.0976 2.00000
32 -10.0141 2.00000
33 -9.9361 2.00000
34 -9.7910 2.00000
35 -9.6513 2.00000
36 -9.4988 2.00000
37 -8.8053 2.00000
38 -8.7620 2.00000
39 -8.6512 2.00000
40 -8.5318 2.00000
41 -8.4416 2.00000
42 -8.2622 2.00000
43 -8.1995 2.00000
44 -8.0832 2.00000
45 -7.7688 2.00000
46 -7.7473 2.00000
47 -7.7259 2.00000
48 -7.6032 2.00000
49 -7.3048 2.00000
50 -7.2103 2.00000
51 -7.1215 2.00000
52 -6.8435 2.00000
53 -5.8360 2.00000
54 -5.6592 2.00000
55 -4.6931 2.00000
56 -4.3547 2.00085
57 -3.9803 1.99915
58 -1.0768 -0.00000
59 -0.3398 -0.00000
60 0.0905 -0.00000
61 0.1204 -0.00000
62 0.2549 -0.00000
63 0.3237 -0.00000
64 0.3678 -0.00000
65 0.5588 -0.00000
66 0.6479 -0.00000
67 0.8270 -0.00000
68 0.8319 -0.00000
69 0.9227 -0.00000
70 1.0818 -0.00000
71 1.1130 -0.00000
72 1.1371 -0.00000
73 1.1878 -0.00000
74 1.2156 -0.00000
75 1.2424 -0.00000
76 1.3366 -0.00000
77 1.3515 -0.00000
78 1.4470 -0.00000
79 1.4650 -0.00000
80 1.4937 -0.00000
81 1.5689 0.00000
82 1.7906 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.668 -0.014 -0.005 -0.025 -0.001 7.370 0.006 0.002
-0.014 -24.681 -0.018 -0.008 0.023 0.006 7.376 0.009
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total augmentation occupancy for first ion, spin component: 1
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-0.017 -0.000 -0.036 0.006 0.066 0.026 -0.000 -0.069 0.012 0.113 -0.023 -0.000 0.091 -0.087 -1.089 -0.040
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.54295 16.54295 16.54295
Ewald 2613.73930 4714.78216 1864.69845 601.89732 286.33355 126.93599
Hartree 4169.87022 6069.06875 3420.92435 558.57145 219.73037 86.44250
E(xc) -441.51836 -440.78975 -441.32542 0.14843 0.11231 0.02376
Local -8017.28730-11981.22510 -6493.31363 -1154.44316 -507.48749 -215.10321
n-local -132.51463 -131.45161 -133.82234 -1.41764 1.07433 1.34690
augment 192.61888 190.07002 190.79212 -0.65262 0.38252 0.28316
Kinetic 1590.14007 1557.86893 1570.41991 -3.51529 -0.59252 0.34423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4088649 -5.1336454 -5.0836037 0.5884784 -0.4469252 0.2733266
in kB -3.9918497 -2.4370401 -2.4132843 0.2793620 -0.2121640 0.1297534
external PRESSURE = -2.9473914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.311E+02 -.477E+02 -.104E+03 0.361E+02 0.479E+02 -.162E+01 -.497E+01 -.210E+00 -.196E-03 0.303E-03 -.311E-03
0.252E+03 -.857E+01 0.781E+02 -.243E+03 0.114E+02 -.947E+02 -.817E+01 -.277E+01 0.164E+02 -.451E-04 0.236E-03 0.136E-03
-.771E+02 0.184E+03 0.116E+03 0.669E+02 -.189E+03 -.105E+03 0.101E+02 0.440E+01 -.116E+02 0.117E-03 0.777E-04 -.133E-03
-.150E+03 0.653E+02 -.218E+03 0.165E+03 -.630E+02 0.205E+03 -.157E+02 -.233E+01 0.136E+02 -.499E-04 -.114E-04 0.271E-03
0.812E+00 -.129E+03 0.932E+02 -.555E+00 0.129E+03 -.927E+02 -.239E+00 0.559E+00 -.471E+00 -.175E-03 0.986E-05 -.532E-03
0.794E+02 -.249E+03 -.682E+02 -.791E+02 0.249E+03 0.681E+02 -.262E+00 -.950E-02 0.145E+00 -.251E-03 -.615E-05 -.133E-03
-.113E+03 -.224E+03 -.135E+03 0.113E+03 0.224E+03 0.135E+03 -.318E+00 0.102E+00 -.153E+00 -.229E-03 0.161E-03 0.587E-04
-.270E+03 -.660E+02 -.511E+02 0.270E+03 0.660E+02 0.512E+02 -.473E+00 0.218E-01 -.148E+00 -.582E-04 -.235E-03 -.311E-03
-.207E+03 -.673E+02 0.179E+03 0.208E+03 0.669E+02 -.179E+03 -.162E+00 0.340E+00 -.143E+00 -.175E-03 -.117E-03 -.327E-03
0.980E+02 -.148E+03 0.242E+03 -.980E+02 0.148E+03 -.242E+03 0.420E-01 -.299E+00 -.359E-01 0.754E-04 -.396E-04 0.495E-04
0.243E+03 -.159E+03 -.758E+02 -.245E+03 0.161E+03 0.770E+02 0.175E+01 -.173E+01 -.122E+01 -.197E-04 0.154E-03 0.814E-04
0.243E+03 0.167E+03 0.103E+01 -.244E+03 -.170E+03 -.102E+01 0.137E+01 0.318E+01 -.101E-02 -.670E-04 -.111E-03 0.351E-04
-.296E+02 -.947E+02 -.287E+03 0.294E+02 0.962E+02 0.290E+03 0.231E+00 -.148E+01 -.232E+01 -.456E-04 0.184E-03 0.170E-03
-.171E+02 0.225E+03 -.207E+03 0.165E+02 -.228E+03 0.208E+03 0.537E+00 0.250E+01 -.118E+01 -.780E-04 -.190E-03 0.763E-04
-.269E+03 0.151E+03 0.475E+02 0.272E+03 -.152E+03 -.471E+02 -.310E+01 0.111E+01 -.333E+00 0.867E-04 0.466E-04 -.170E-04
0.170E+02 0.913E+02 0.303E+03 -.177E+02 -.919E+02 -.306E+03 0.636E+00 0.579E+00 0.331E+01 -.157E-04 0.883E-04 -.725E-04
0.308E+02 -.983E+02 0.225E+02 -.325E+02 0.103E+03 -.251E+02 0.170E+01 -.445E+01 0.258E+01 -.139E-04 -.569E-04 0.604E-06
0.557E+02 -.466E+02 -.638E+02 -.595E+02 0.458E+02 0.677E+02 0.376E+01 0.853E+00 -.389E+01 -.111E-04 -.184E-05 -.158E-04
-.403E+02 -.932E+02 -.908E+00 0.421E+02 0.982E+02 -.462E+00 -.182E+01 -.500E+01 0.137E+01 -.341E-05 0.733E-04 0.310E-05
-.226E+02 -.393E+02 -.875E+02 0.227E+02 0.392E+02 0.930E+02 -.973E-01 0.110E+00 -.548E+01 -.214E-04 0.184E-04 0.102E-03
-.989E+02 -.317E+02 0.206E+01 0.104E+03 0.333E+02 -.267E+01 -.521E+01 -.161E+01 0.597E+00 0.683E-04 -.440E-06 -.331E-04
-.637E+02 0.313E+02 -.500E+02 0.638E+02 -.358E+02 0.532E+02 -.141E+00 0.448E+01 -.317E+01 -.123E-04 -.926E-04 0.247E-04
-.683E+02 0.303E+02 0.612E+02 0.701E+02 -.349E+02 -.636E+02 -.181E+01 0.459E+01 0.241E+01 -.595E-04 0.816E-04 0.216E-04
-.482E+02 -.645E+02 0.753E+02 0.492E+02 0.683E+02 -.787E+02 -.995E+00 -.385E+01 0.349E+01 -.510E-04 -.105E-03 0.304E-04
0.223E+01 -.798E+02 0.678E+02 -.104E+01 0.844E+02 -.701E+02 -.120E+01 -.469E+01 0.225E+01 -.424E-04 -.200E-03 0.915E-04
0.815E+02 -.390E+02 0.358E+02 -.869E+02 0.390E+02 -.348E+02 0.542E+01 -.411E-02 -.113E+01 0.192E-03 -.106E-04 -.346E-04
0.564E+01 0.106E+02 0.963E+02 -.489E+01 -.144E+02 -.100E+03 -.754E+00 0.384E+01 0.383E+01 -.167E-04 0.138E-03 0.152E-03
0.577E+02 -.143E+02 -.798E+02 -.589E+02 0.135E+02 0.852E+02 0.119E+01 0.819E+00 -.518E+01 0.326E-04 0.250E-04 -.737E-04
0.934E+02 -.299E+02 0.224E+02 -.983E+02 0.304E+02 -.250E+02 0.480E+01 -.524E+00 0.247E+01 0.868E-04 -.267E-05 0.309E-04
0.298E+02 -.842E+02 -.910E+01 -.273E+02 0.891E+02 0.866E+01 -.243E+01 -.492E+01 0.403E+00 -.203E-04 -.760E-04 0.797E-05
0.937E+02 0.169E+02 0.336E+02 -.985E+02 -.163E+02 -.361E+02 0.476E+01 -.565E+00 0.245E+01 0.110E-04 0.261E-05 -.436E-05
0.587E+02 0.426E+02 -.674E+02 -.599E+02 -.440E+02 0.726E+02 0.117E+01 0.132E+01 -.505E+01 0.100E-04 0.326E-05 -.578E-05
0.318E+02 0.724E+02 0.298E+02 -.293E+02 -.768E+02 -.322E+02 -.251E+01 0.445E+01 0.244E+01 0.169E-05 0.157E-04 0.707E-05
0.565E+02 -.151E+02 -.811E+02 -.613E+02 0.152E+02 0.835E+02 0.472E+01 -.749E-01 -.242E+01 0.602E-04 0.185E-04 -.304E-04
-.186E+02 -.685E+02 -.475E+02 0.198E+02 0.737E+02 0.458E+02 -.115E+01 -.516E+01 0.169E+01 -.261E-04 -.573E-04 0.357E-04
-.522E+02 0.169E+01 -.884E+02 0.558E+02 -.283E+01 0.921E+02 -.362E+01 0.111E+01 -.381E+01 -.561E-04 0.311E-04 -.463E-04
-.171E+02 0.853E+02 -.630E+01 0.177E+02 -.890E+02 0.227E+01 -.636E+00 0.377E+01 0.403E+01 -.135E-04 0.379E-04 0.472E-04
0.595E+02 0.438E+02 -.673E+02 -.643E+02 -.445E+02 0.695E+02 0.481E+01 0.602E+00 -.212E+01 0.467E-04 0.177E-05 -.268E-04
-.490E+02 0.492E+02 -.774E+02 0.525E+02 -.505E+02 0.812E+02 -.350E+01 0.134E+01 -.383E+01 -.362E-04 0.387E-06 -.362E-04
-.868E+02 -.608E+01 0.500E+02 0.900E+02 0.910E+01 -.529E+02 -.330E+01 -.297E+01 0.293E+01 -.361E-04 -.157E-04 0.202E-04
-.532E+02 0.849E+02 0.288E+02 0.538E+02 -.899E+02 -.304E+02 -.829E+00 0.509E+01 0.161E+01 -.502E-05 0.708E-04 0.162E-04
-.755E+02 0.325E+02 -.495E+02 0.772E+02 -.321E+02 0.549E+02 -.181E+01 -.291E+00 -.532E+01 -.209E-04 0.742E-05 -.476E-04
0.689E+02 0.836E+01 0.687E+02 -.743E+02 -.714E+01 -.694E+02 0.545E+01 -.117E+01 0.543E+00 0.365E-04 0.136E-04 0.123E-04
-.804E+01 0.747E+02 0.731E+02 0.865E+01 -.796E+02 -.749E+02 -.592E+00 0.507E+01 0.192E+01 -.344E-05 0.734E-04 0.278E-04
-.355E+02 -.189E+02 0.921E+02 0.383E+02 0.221E+02 -.952E+02 -.281E+01 -.325E+01 0.315E+01 -.185E-04 -.780E-05 0.335E-04
-.866E+01 0.275E+01 0.299E+01 0.115E+02 0.323E+01 -.309E+01 -.266E+01 -.631E+01 -.304E-01 -.261E-04 -.151E-04 0.643E-05
0.191E+02 0.729E+02 -.861E+02 -.198E+02 -.754E+02 0.940E+02 0.649E+00 0.238E+01 -.784E+01 -.302E-05 0.336E-04 -.126E-04
0.999E+02 0.347E+03 0.849E+02 -.110E+03 -.367E+03 -.124E+03 0.972E+01 0.205E+02 0.388E+02 -.120E-04 0.215E-03 0.332E-04
-----------------------------------------------------------------------------------------------
0.511E+01 -.147E+02 -.454E+02 -.497E-12 0.341E-12 0.213E-12 -.512E+01 0.147E+02 0.454E+02 -.109E-02 0.771E-03 -.621E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05289 7.45694 7.20584 0.278218 -0.025107 -0.028022
5.95111 7.39555 6.99573 0.360498 0.041072 -0.137402
8.86355 5.89569 6.05037 -0.064821 -0.209379 -0.003264
8.91716 6.91116 9.04421 -0.047223 -0.002272 0.049807
8.75067 9.41344 6.38004 0.017849 0.048434 -0.012439
8.63949 10.57063 7.41093 -0.007899 0.028077 0.006694
10.06011 10.79753 8.00154 -0.017296 0.003852 -0.003045
10.95667 9.70767 7.37761 -0.034004 -0.011724 0.008196
10.26038 9.38731 6.05345 -0.022869 -0.016859 0.013516
7.88468 9.63266 5.13803 -0.005395 0.014860 0.006118
5.19933 8.49287 7.59469 0.038314 -0.064655 -0.036165
5.19562 6.15319 7.09819 0.041905 0.041576 0.002848
8.82645 7.87319 10.13632 -0.030780 0.008204 -0.000029
8.65575 5.56137 9.53208 -0.036379 0.006419 -0.010267
10.27419 5.51216 6.19926 -0.015694 0.055845 0.000456
8.46176 5.82853 4.64451 -0.047046 0.036408 -0.013867
8.29848 11.47572 6.87781 0.007070 0.021625 0.014854
7.88812 10.38314 8.19173 -0.002066 0.044810 0.027172
10.42315 11.79675 7.71691 0.011914 -0.011218 0.002946
10.07211 10.76496 9.10110 -0.002453 0.007348 -0.008052
11.99969 10.03737 7.25240 -0.046364 -0.020197 -0.013665
10.97215 8.80689 8.01392 0.005358 0.004685 0.015161
10.61337 8.45993 5.57744 -0.048539 -0.027497 0.029072
10.45958 10.20490 5.32809 -0.049364 -0.046694 0.032371
8.14161 10.60592 4.67916 -0.015896 -0.009695 -0.004454
6.81162 9.63858 5.37574 -0.026623 0.039772 -0.050055
8.04585 8.85208 4.37820 0.001235 0.022569 -0.004731
4.96223 8.32344 8.66142 0.012416 0.021864 0.218464
4.22255 8.59443 7.08677 -0.030525 0.016408 -0.117564
5.71079 9.46513 7.51034 0.089374 -0.090828 -0.037962
4.21780 6.28214 6.59598 -0.006215 0.016614 -0.095083
4.95927 5.88555 8.14594 0.012538 -0.132776 0.145431
5.70457 5.30071 6.62171 0.056090 0.089873 0.057072
7.83449 7.88652 10.63729 -0.011492 0.019340 0.030428
9.04470 8.89143 9.78428 -0.019095 0.010079 -0.008413
9.57359 7.63559 10.92082 -0.015610 -0.037178 -0.069863
8.77266 4.82291 8.72459 -0.018661 0.017360 -0.005710
7.64365 5.43938 9.97539 -0.006864 -0.038968 0.004559
9.38242 5.29415 10.32687 -0.003552 0.075970 -0.065202
10.95199 6.14168 5.58608 -0.021926 0.047072 0.016442
10.43508 4.46757 5.86026 -0.195070 0.082915 0.034298
10.61474 5.57379 7.24267 -0.129422 0.086157 0.027311
7.39412 6.07332 4.55112 -0.020643 0.054350 -0.094320
8.59626 4.79903 4.25571 0.016931 0.096431 0.060907
9.04800 6.51273 3.99649 -0.032038 -0.007622 -0.023378
7.88196 4.47471 6.46654 0.214804 -0.337013 -0.128760
7.42174 3.28585 7.36496 -0.058431 -0.139944 0.051934
7.48869 3.54319 6.43144 -0.074261 0.169639 0.115655
-----------------------------------------------------------------------------------
total drift: -0.011653 -0.005431 -0.007361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -256.2215390273 eV
energy without entropy= -256.2334854608 energy(sigma->0) = -256.22552117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.7 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.937 1.002 10.036 11.976
2 0.962 2.126 0.021 3.108
3 0.959 2.136 0.020 3.116
4 0.968 2.122 0.021 3.111
5 0.666 1.391 0.028 2.085
6 0.671 1.470 0.029 2.170
7 0.669 1.477 0.029 2.174
8 0.669 1.484 0.030 2.183
9 0.673 1.476 0.030 2.179
10 0.674 1.496 0.026 2.196
11 0.670 1.475 0.035 2.180
12 0.670 1.477 0.035 2.182
13 0.670 1.473 0.035 2.178
14 0.670 1.473 0.035 2.177
15 0.669 1.471 0.034 2.173
16 0.670 1.475 0.035 2.180
17 0.166 0.002 0.000 0.168
18 0.167 0.002 0.000 0.169
19 0.167 0.002 0.000 0.169
20 0.166 0.002 0.000 0.169
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.166 0.002 0.000 0.168
24 0.164 0.002 0.000 0.166
25 0.164 0.002 0.000 0.166
26 0.165 0.002 0.000 0.167
27 0.165 0.002 0.000 0.167
28 0.166 0.002 0.000 0.169
29 0.165 0.002 0.000 0.168
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.169
33 0.164 0.002 0.000 0.166
34 0.165 0.002 0.000 0.167
35 0.167 0.002 0.000 0.169
36 0.165 0.002 0.000 0.167
37 0.166 0.002 0.000 0.168
38 0.165 0.002 0.000 0.167
39 0.164 0.002 0.000 0.166
40 0.165 0.002 0.000 0.168
41 0.164 0.002 0.000 0.166
42 0.165 0.002 0.000 0.167
43 0.166 0.002 0.000 0.168
44 0.164 0.002 0.000 0.166
45 0.165 0.002 0.000 0.167
46 0.142 0.006 0.000 0.148
47 0.159 0.006 0.000 0.165
48 1.252 2.923 0.014 4.190
--------------------------------------------------
tot 18.22 28.02 10.50 56.73
total amount of memory used by VASP MPI-rank0 610525. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6130. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 102.451
User time (sec): 101.307
System time (sec): 1.144
Elapsed time (sec): 102.688
Maximum memory used (kb): 1514896.
Average memory used (kb): N/A
Minor page faults: 211768
Major page faults: 0
Voluntary context switches: 1331