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Vasp input/output files on Monolith
Input files:
Output file: OUTCAR
vasp.4.6.26 15Dec04 complex
executed on LinuxIFC date 2005.02.01 21:15:53
running on 4 nodes
distr: one band on 1 nodes, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2
POTCAR: Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2
VRHFIN =Hg: 10s 2d fine mesh CA
LEXCH = CA
EATOM = 0.0000 eV, 116.0819 Ry
TITEL = US Hg, faked
LULTRA = T use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = -1.000 partial core radius
POMASS = 200.590; ZVAL = 12.000 mass and valenz
RCORE = 3.050 outmost cutoff radius
RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
ENMAX = 158.977; ENMIN = 119.233 eV
EAUG = 265.444
RCLOC = 2.106 cutoff for local pot
LCOR = T correct aug charges
RMAX = 3.657 core radius for proj-oper
QCUT = -3.000; QGAM = 6.837 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 7 2.470 23 3.050
2 .000 7 2.470 23 3.050
0 .000 15 2.720 23 2.720
1 -.200 15 2.720 23 3.050
END of PSCTR-controll parameters
local pseudopotential 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= 1 read in
real space projection operators read in
augmentation charges read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 13
Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2:
energy of atom 1 EATOM= 0.0000
EXHCAR: internal setup
exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
POSCAR: Hg: 50 Atome emty-core PP
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.300 0.973 0.680- 35 2.86 38 2.89 3 3.00 50 3.00 19 3.11 2 3.31 49 3.31 4 3.39
44 3.59 33 3.64 26 3.69
2 0.100 0.867 0.887- 5 2.67 29 2.90 37 3.02 30 3.07 47 3.07 1 3.31 19 3.36 49 3.36
8 3.47 48 3.49 3 3.49 13 3.78
3 0.423 0.858 0.901- 1 3.00 47 3.04 19 3.08 30 3.10 28 3.13 4 3.28 16 3.36 31 3.42
2 3.49 18 3.50 44 3.70
4 0.614 0.945 0.681- 35 2.89 28 3.05 50 3.10 48 3.14 45 3.19 3 3.28 8 3.34 1 3.39
44 3.41 20 3.53 39 3.54
5 0.971 0.656 0.884- 12 2.42 2 2.67 13 3.17 47 3.21 28 3.39 25 3.42 45 3.67 49 3.67
14 3.69 29 3.78 41 3.85
6 0.352 0.342 0.113- 42 2.68 14 3.24 19 3.25 31 3.27 27 3.29 15 3.33 23 3.46 13 3.62
10 3.65 34 3.70 9 3.72
7 0.323 0.435 0.683- 47 2.76 14 2.90 22 2.95 9 3.04 50 3.06 44 3.13 15 3.15 27 3.53
38 3.59 11 3.82
8 0.801 0.978 0.925- 29 2.62 10 2.93 37 2.98 48 3.09 16 3.09 36 3.22 4 3.34 28 3.35
2 3.47 17 3.60
9 0.356 0.279 0.452- 27 2.68 50 3.02 43 3.03 7 3.04 35 3.14 34 3.51 42 3.51 38 3.54
6 3.72 33 3.77
10 0.611 0.151 0.009- 36 2.77 34 2.87 17 2.88 8 2.93 16 3.05 18 3.57 19 3.59 6 3.65
15 3.67 23 3.75 50 3.77
11 0.665 0.522 0.668- 28 2.74 15 2.87 45 2.88 41 2.97 44 2.98 43 3.21 40 3.22 39 3.35
36 3.52 7 3.82
12 0.895 0.464 0.971- 5 2.42 36 2.99 25 3.07 14 3.15 17 3.18 23 3.30 21 3.35 13 3.46
41 3.56
13 0.143 0.606 0.116- 30 3.01 21 3.03 31 3.13 5 3.17 46 3.19 27 3.30 47 3.42 12 3.46
14 3.56 6 3.62 2 3.78 25 3.81
14 0.158 0.371 0.886- 7 2.90 37 2.94 12 3.15 47 3.18 19 3.22 6 3.24 38 3.31 13 3.56
5 3.69 41 3.73 42 3.74 22 3.81
15 0.529 0.458 0.888- 11 2.87 23 3.05 7 3.15 28 3.18 6 3.33 31 3.36 36 3.37 47 3.56
50 3.61 10 3.67
16 0.624 0.899 0.135- 18 2.82 10 3.05 8 3.09 32 3.12 25 3.17 3 3.36 20 3.43 34 3.44
31 3.53 29 3.62 28 3.83
17 0.829 0.231 0.140- 34 2.81 10 2.88 21 3.09 12 3.18 23 3.24 36 3.37 37 3.38 42 3.50
24 3.50 29 3.58 8 3.60
18 0.388 0.992 0.194- 30 2.16 16 2.82 35 3.10 26 3.12 19 3.25 34 3.30 3 3.50 10 3.57
33 3.71 42 3.74
19 0.290 0.108 0.934- 37 2.85 3 3.08 1 3.11 14 3.22 18 3.25 6 3.25 2 3.36 50 3.37
30 3.41 38 3.57 10 3.59 42 3.62
20 0.778 0.980 0.401- 48 3.06 34 3.18 32 3.27 24 3.30 39 3.33 45 3.39 16 3.43 4 3.53
35 3.53 46 3.58 33 3.70 29 3.77
21 0.978 0.438 0.269- 40 2.54 42 2.88 24 2.95 13 3.03 17 3.09 12 3.35 46 3.37 25 3.38
27 3.57 22 3.57 23 3.86
22 0.086 0.516 0.572- 41 2.46 49 2.93 7 2.95 27 3.12 21 3.57 47 3.58 46 3.66 40 3.68
24 3.76 14 3.81 38 3.85 45 3.86
23 0.644 0.469 0.146- 25 2.67 31 2.93 43 2.97 15 3.05 40 3.19 17 3.24 12 3.30 34 3.37
6 3.46 10 3.75 21 3.86 32 3.87
24 0.966 0.219 0.433- 33 2.64 21 2.95 38 2.99 41 3.07 42 3.13 39 3.19 20 3.30 17 3.50
40 3.58 48 3.64 22 3.76
25 0.797 0.663 0.149- 23 2.67 12 3.07 46 3.08 16 3.17 40 3.23 32 3.36 29 3.37 21 3.38
5 3.42 28 3.71 13 3.81
26 0.289 0.800 0.385- 30 2.88 35 3.06 33 3.09 18 3.12 49 3.18 44 3.21 27 3.23 46 3.24
32 3.39 31 3.67 1 3.69
27 0.288 0.502 0.365- 9 2.68 43 2.78 22 3.12 26 3.23 6 3.29 13 3.30 31 3.34 7 3.53
21 3.57 42 3.64 44 3.71
28 0.666 0.714 0.836- 11 2.74 45 3.00 4 3.05 3 3.13 15 3.18 8 3.35 5 3.39 44 3.41
25 3.71 16 3.83
29 0.956 0.928 0.105- 8 2.62 2 2.90 37 3.11 46 3.22 30 3.25 25 3.37 17 3.58 16 3.62
20 3.77 5 3.78 33 3.82
30 0.249 0.863 0.129- 18 2.16 26 2.88 13 3.01 2 3.07 3 3.10 31 3.15 29 3.25 19 3.41
33 3.74 46 3.74
31 0.431 0.635 0.125- 23 2.93 13 3.13 30 3.15 6 3.27 27 3.34 15 3.36 3 3.42 32 3.43
16 3.53 43 3.61 26 3.67 47 3.73
32 0.596 0.740 0.375- 43 2.85 44 3.02 16 3.12 20 3.27 45 3.31 40 3.36 25 3.36 26 3.39
35 3.41 31 3.43 23 3.87
33 0.117 0.029 0.403- 24 2.64 26 3.09 42 3.13 38 3.14 49 3.33 46 3.43 1 3.64 48 3.64
20 3.70 18 3.71 30 3.74 9 3.77 35 3.78 29 3.82
34 0.611 0.186 0.273- 17 2.81 10 2.87 20 3.18 39 3.22 18 3.30 35 3.30 23 3.37 16 3.44
9 3.51 43 3.57 6 3.70
35 0.460 0.008 0.471- 1 2.86 4 2.89 26 3.06 18 3.10 50 3.12 9 3.14 34 3.30 32 3.41
20 3.53 39 3.66 33 3.78 44 3.79
36 0.765 0.261 0.835- 10 2.77 41 2.93 12 2.99 39 3.13 8 3.22 37 3.28 15 3.37 17 3.37
11 3.52 50 3.62
37 0.028 0.135 0.918- 19 2.85 14 2.94 8 2.98 2 3.02 38 3.04 29 3.11 36 3.28 17 3.38
42 3.55 48 3.58
38 0.123 0.171 0.656- 1 2.89 24 2.99 37 3.04 33 3.14 48 3.19 14 3.31 41 3.36 9 3.54
19 3.57 7 3.59 50 3.77 22 3.85
39 0.697 0.235 0.554- 50 2.91 41 3.03 36 3.13 24 3.19 34 3.22 20 3.33 11 3.35 40 3.46
4 3.54 43 3.56 35 3.66 48 3.74
40 0.793 0.499 0.400- 21 2.54 43 2.71 41 3.16 23 3.19 11 3.22 25 3.23 45 3.34 32 3.36
39 3.46 46 3.51 24 3.58 22 3.68
41 0.908 0.396 0.648- 22 2.46 36 2.93 11 2.97 39 3.03 24 3.07 40 3.16 38 3.36 12 3.56
14 3.73 5 3.85
42 0.146 0.240 0.206- 6 2.68 21 2.88 33 3.13 24 3.13 17 3.50 9 3.51 37 3.55 19 3.62
27 3.64 14 3.74 18 3.74
43 0.542 0.483 0.401- 40 2.71 27 2.78 32 2.85 23 2.97 9 3.03 11 3.21 44 3.27 39 3.56
34 3.57 31 3.61
44 0.450 0.685 0.607- 11 2.98 32 3.02 7 3.13 47 3.15 26 3.21 43 3.27 4 3.41 28 3.41
1 3.59 3 3.70 27 3.71 35 3.79
45 0.807 0.736 0.597- 48 2.85 11 2.88 49 2.95 28 3.00 4 3.19 32 3.31 40 3.34 20 3.39
46 3.52 5 3.67 22 3.86
46 0.999 0.742 0.335- 49 2.89 25 3.08 13 3.19 29 3.22 26 3.24 21 3.37 33 3.43 40 3.51
45 3.52 20 3.58 22 3.66 30 3.74
47 0.261 0.640 0.824- 7 2.76 3 3.04 2 3.07 44 3.15 14 3.18 5 3.21 13 3.42 15 3.56
22 3.58 49 3.61 31 3.73
48 0.902 0.975 0.656- 45 2.85 49 2.87 20 3.06 8 3.09 4 3.14 38 3.19 2 3.49 37 3.58
24 3.64 33 3.64 39 3.74
49 0.075 0.786 0.587- 48 2.87 46 2.89 22 2.93 45 2.95 26 3.18 1 3.31 33 3.33 2 3.36
47 3.61 5 3.67
50 0.469 0.193 0.693- 39 2.91 1 3.00 9 3.02 7 3.06 4 3.10 35 3.12 19 3.37 15 3.61
36 3.62 38 3.77 10 3.77
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: K dimer
k-points in cartesian coordinates
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-Points NKPTS = 1 number of bands NBANDS= 316
number of dos NEDOS = 301 number of ions NIONS = 50
non local maximal LDIM = 3 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 671 max aug-charges IRDMAX= 1851
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48
support grid NGXF= 48 NGYF= 48 NGZF= 48
ions per type = 50
NGX,Y,Z is equivalent to a cutoff of 4.62, 4.62, 4.62 a.u.
NGXF,Y,Z is equivalent to a cutoff of 7.39, 7.39, 7.39 a.u.
I would recommend the setting:
dimension x,y,z NGX = 31 NGY = 31 NGZ = 31
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your FFT grids (NGX,NGY,NGZ) are not sufficient for an accurate |
| calculation. |
| The results might be wrong |
| good settings for NGX NGY and NGZ are |
| 31 31 and 31 |
| Mind: This setting results in a small but reasonable wrap around error |
| It is also necessary to adjust these values to the FFT routines you use|
| |
-----------------------------------------------------------------------------
SYSTEM = Hg
POSCAR = Hg: 50 Atome emty-core PP
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = medium medium, high low
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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 140.0 eV 10.29 Ry 3.21 a.u. 10.42 10.42 10.42*2*pi/ulx,y,z
ENINI = 140.0 initial cutoff
ENAUG = 265.4 eV augmentation charge cutoff
NELM = 13; NELMIN= 3; NELMDL= 7 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
LCOMPAT= F compatible to vasp.4.4
LREAL_COMPAT= F compatible to vasp.4.5.1-3
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= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000
Ionic relaxation
EDIFFG = 0.1E-02 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 = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 5.00 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 423.0; TEEND = 423.0 temperature during run
SMASS = 0.50 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.42E+14 period in steps = 29.84 mass= 0.444E-27a.u.
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 200.59
Ionic Valenz
ZVAL = 12.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
NELECT = 600.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = -15.00; EMAX = 0.00 energy-range for DOS
ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 48 algorithm
LDIAG = T sub-space diagonalisation
IMIX = 4 mixing-type and parameters
AMIX = 0.80; BMIX = 2.50
AMIX_MAG = 3.20; BMIX_MAG = 2.50
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.79E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.10 timestep for ELM
volume/ion in A,a.u. = 25.17 169.88
Fermi-wavevector in a.u.,eV,Ry = 1.278857 22.252008 1.635476
Second variation
LSECVAR= F do a second variation
Write flags
LWAVE = F write WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, local potential
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
IDIPOL = 0 1-x, 2-y, 3-z
LDIPOL = F correct potential
--------------------------------------------------------------------------------------------------------
Static calculation
charge density will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band
performe sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.8000 and BMIX = 2.5000
Hartree-type preconditioning will be used
using additional bands 16
real space projection scheme for non local part
calculate Harris-corrections to forces (improved forces if not selfconsistent
)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.10
--------------------------------------------------------------------------------------------------------
energy-cutoff : 140.00
volume of cell : 1258.66
direct lattice vectors reciprocal lattice vectors
10.797000000 0.000000000 0.000000000 0.092618320 0.000000000 0.000000000
0.000000000 10.797000000 0.000000000 0.000000000 0.092618320 0.000000000
0.000000000 0.000000000 10.797000000 0.000000000 0.000000000 0.092618320
length of vectors
10.797000000 10.797000000 10.797000000 0.092618320 0.092618320 0.092618320
k-points in units of 2pi/SCALE and weight: K dimer
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: K dimer
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.30038700 0.97256200 0.67990100
0.10039900 0.86661800 0.88658600
0.42324900 0.85784400 0.90079000
0.61355400 0.94454300 0.68085300
0.97062700 0.65631500 0.88409500
0.35185700 0.34241900 0.11277200
0.32256100 0.43533000 0.68330900
0.80125700 0.97793800 0.92463100
0.35561300 0.27920800 0.45175400
0.61084300 0.15115600 0.00913500
0.66497800 0.52222700 0.66841500
0.89504800 0.46396300 0.97109200
0.14344200 0.60556200 0.11626200
0.15832600 0.37085300 0.88569300
0.52914500 0.45790500 0.88785100
0.62384600 0.89889200 0.13545600
0.82879500 0.23141000 0.13957100
0.38764900 0.99248300 0.19400400
0.29019600 0.10818400 0.93377000
0.77819100 0.98028900 0.40100800
0.97838300 0.43760100 0.26907000
0.08608600 0.51554300 0.57157900
0.64430500 0.46853800 0.14563000
0.96627500 0.21916200 0.43302800
0.79705900 0.66281100 0.14947100
0.28851000 0.79993800 0.38522900
0.28803000 0.50167000 0.36481300
0.66572800 0.71361500 0.83563300
0.95610600 0.92757300 0.10475300
0.24943400 0.86349100 0.12894200
0.43130600 0.63485200 0.12498600
0.59624400 0.73994800 0.37490800
0.11745300 0.02929100 0.40252400
0.61058700 0.18556100 0.27315200
0.46013900 0.00811500 0.47108400
0.76472100 0.26056500 0.83528500
0.02799800 0.13452100 0.91821500
0.12293200 0.17109200 0.65611800
0.69721500 0.23532000 0.55431300
0.79251400 0.49926300 0.39981900
0.90812800 0.39557000 0.64834600
0.14587800 0.24022400 0.20608500
0.54199300 0.48257200 0.40104500
0.45001100 0.68462000 0.60661600
0.80659700 0.73644800 0.59741700
0.99875600 0.74226300 0.33461700
0.26139900 0.64015800 0.82418200
0.90173500 0.97529800 0.65618700
0.07524800 0.78581800 0.58743700
0.46926700 0.19285500 0.69256700
position of ions in cartesian coordinates (Angst):
3.24327844 10.50075191 7.34089110
1.08400800 9.35687455 9.57246904
4.56981945 9.26214167 9.72582963
6.62454254 10.19823077 7.35116984
10.47985972 7.08623305 9.54557372
3.79900003 3.69709794 1.21759928
3.48269112 4.70025801 7.37768727
8.65117183 10.55879659 9.98324091
3.83955356 3.01460878 4.87758794
6.59527187 1.63203133 0.09863060
7.17976747 5.63848492 7.21687676
9.66383326 5.00940851 10.48488032
1.54874327 6.53825291 1.25528081
1.70944582 4.00409984 9.56282732
5.71317856 4.94400028 9.58612725
6.73566526 9.70533692 1.46251843
8.94849961 2.49853377 1.50694809
4.18544625 10.71583895 2.09466119
3.13324621 1.16806265 10.08191469
8.40212823 10.58418033 4.32968338
10.56360125 4.72477800 2.90514879
0.92947054 5.56631777 6.17133846
6.95656109 5.05880479 1.57236711
10.43287118 2.36629211 4.67540332
8.60584602 7.15637037 1.61383839
3.11504247 8.63693059 4.15931751
3.10985991 5.41653099 3.93888596
7.18786522 7.70490115 9.02232950
10.32307648 10.01500568 1.13101814
2.69313890 9.32311233 1.39218677
4.65681088 6.85449704 1.34947384
6.43764647 7.98921856 4.04788168
1.26814004 0.31625493 4.34605163
6.59250784 2.00350212 2.94922214
4.96812078 0.08761765 5.08629395
8.25669264 2.81332030 9.01857214
0.30229441 1.45242324 9.91396736
1.32729680 1.84728032 7.08410605
7.52783036 2.54075004 5.98491746
8.55677366 5.39054261 4.31684574
9.80505802 4.27096929 7.00019176
1.57504477 2.59369853 2.22509975
5.85189842 5.21032988 4.33008287
4.85876877 7.39184214 6.54963295
8.70882781 7.95142906 6.45031135
10.78356853 8.01421361 3.61285975
2.82232500 6.91178593 8.89869305
9.73603280 10.53029251 7.08485104
0.81245266 8.48447695 6.34255729
5.06667580 2.08225544 7.47764590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.00000.00000.0000 plane waves: 4729
maximum and minimum number of plane-waves per node : 4729 4729
maximum number of plane-waves: 4729
maximal index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN=-10 IYMIN=-10 IZMIN=-10
WARNING: wrap around error must be expected set NGX to 42
WARNING: wrap around error must be expected set NGY to 42
WARNING: wrap around error must be expected set NGZ to 42
real space projection operators:
total allocation : 2954.35 KBytes
max/ min on nodes : 2954.35 2954.35
parallel 3dFFT wavefunction:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3dFFT charge:
minimum data exchange during FFTs selected (reduces bandwidth)
For storing wavefunctions 23.91 MBYTES are necessary
For predicting wavefunctions 54.98 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 48 NGY = 48 NGZ = 48)
gives a total of 9261 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 600.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 613
Maximum index for augmentation-charges 416 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.164
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: VPU time 0.08: CPU time 0.08
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: VPU time 0.07: CPU time 0.21
SETDIJ: VPU time 0.02: CPU time 0.04
EDDIAG: VPU time 2.47: CPU time 4.57
RMM-DIIS: VPU time 2.73: CPU time 2.72
ORTHCH: VPU time 0.77: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 6.07: CPU time 10.06
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5145071E+05 (-0.1317715E+05)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.02986268
eigenvalues EBANDS = -3876.36492534
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -51450.70587600 eV
energy without entropy = -51450.67601332 energy(sigma->0) = -51450.69592177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDIAG: VPU time 2.36: CPU time 4.62
RMM-DIIS: VPU time 2.75: CPU time 2.75
ORTHCH: VPU time 0.81: CPU time 2.45
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 5.93: CPU time 9.89
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1309728E+04 (-0.2367455E+04)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.02406292
eigenvalues EBANDS = -5186.14683341
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -52760.43385845 eV
energy without entropy = -52760.45792138 energy(sigma->0) = -52760.44187943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDIAG: VPU time 2.23: CPU time 4.58
RMM-DIIS: VPU time 2.69: CPU time 2.73
ORTHCH: VPU time 0.90: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 5.84: CPU time 9.83
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2139015E+03 (-0.4125376E+03)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.01986902
eigenvalues EBANDS = -5400.00441989
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -52974.33537688 eV
energy without entropy = -52974.31550786 energy(sigma->0) = -52974.32875387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDIAG: VPU time 2.25: CPU time 4.53
RMM-DIIS: VPU time 2.71: CPU time 2.73
ORTHCH: VPU time 0.78: CPU time 2.47
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 5.76: CPU time 9.79
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1401816E+03 (-0.1576942E+03)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.03400425
eigenvalues EBANDS = -5540.17190522
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53114.51699744 eV
energy without entropy = -53114.48299319 energy(sigma->0) = -53114.50566269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDIAG: VPU time 2.25: CPU time 4.64
RMM-DIIS: VPU time 2.72: CPU time 2.71
ORTHCH: VPU time 0.77: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 5.75: CPU time 9.87
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6438597E+02 (-0.6714193E+02)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.02426809
eigenvalues EBANDS = -5604.61614734
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53178.90296722 eV
energy without entropy = -53178.92723531 energy(sigma->0) = -53178.91105658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDIAG: VPU time 2.46: CPU time 4.57
RMM-DIIS: VPU time 5.46: CPU time 5.55
ORTHCH: VPU time 0.84: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 8.78: CPU time 12.63
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4754237E+02 (-0.4799068E+02)
number of electron 600.0000000 magnetization
augmentation part 600.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.03111570
eigenvalues EBANDS = -5652.10313283
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53226.44533651 eV
energy without entropy = -53226.41422080 energy(sigma->0) = -53226.43496460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDIAG: VPU time 2.37: CPU time 4.60
RMM-DIIS: VPU time 5.72: CPU time 5.78
ORTHCH: VPU time 0.87: CPU time 2.45
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.45: CPU time 0.62
MIXING: VPU time 0.00: CPU time 0.02
------------------------------------------
LOOP: VPU time 9.44: CPU time 13.54
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.6588104E+01 (-0.9437132E+01)
number of electron 599.9999831 magnetization
augmentation part 360.0266452 magnetization
Broyden mixing:
rms(total) = 0.87123E+00 rms(broyden)= 0.85815E+00
rms(prec ) = 0.12085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8912.93658916
-V(xc)+E(xc) XCENC = 2392.06390177
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.05271294
eigenvalues EBANDS = -5658.66963945
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53233.03344036 eV
energy without entropy = -53232.98072742 energy(sigma->0) = -53233.01586938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: VPU time 0.04: CPU time 0.18
SETDIJ: VPU time 0.02: CPU time 0.03
EDDIAG: VPU time 2.25: CPU time 4.58
RMM-DIIS: VPU time 5.25: CPU time 5.36
ORTHCH: VPU time 0.77: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.42: CPU time 0.51
MIXING: VPU time 0.02: CPU time 0.02
------------------------------------------
LOOP: VPU time 8.79: CPU time 13.20
eigenvalue-minimisations : 697
total energy-change (2. order) : 0.7540008E+00 (-0.3718211E+01)
number of electron 599.9999830 magnetization
augmentation part 361.9877059 magnetization
Broyden mixing:
rms(total) = 0.26495E+00 rms(broyden)= 0.26285E+00
rms(prec ) = 0.39262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
1.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8702.05398614
-V(xc)+E(xc) XCENC = 2376.12060667
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = -0.03906629
eigenvalues EBANDS = -5852.86859321
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.27943955 eV
energy without entropy = -53232.24037326 energy(sigma->0) = -53232.26641745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: VPU time 0.03: CPU time 0.18
SETDIJ: VPU time 0.02: CPU time 0.04
EDDIAG: VPU time 2.32: CPU time 4.54
RMM-DIIS: VPU time 5.39: CPU time 5.39
ORTHCH: VPU time 0.87: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.44: CPU time 0.53
MIXING: VPU time 0.00: CPU time 0.02
------------------------------------------
LOOP: VPU time 9.09: CPU time 13.21
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.4488645E+00 (-0.8847599E+00)
number of electron 599.9999830 magnetization
augmentation part 363.5297313 magnetization
Broyden mixing:
rms(total) = 0.12861E+00 rms(broyden)= 0.11966E+00
rms(prec ) = 0.17847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
1.2424 1.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8614.61758771
-V(xc)+E(xc) XCENC = 2370.31786179
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.02853784
eigenvalues EBANDS = -5935.01871535
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.72830400 eV
energy without entropy = -53232.75684184 energy(sigma->0) = -53232.73781661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: VPU time 0.08: CPU time 0.18
SETDIJ: VPU time 0.01: CPU time 0.03
EDDIAG: VPU time 2.33: CPU time 4.56
RMM-DIIS: VPU time 5.24: CPU time 5.28
ORTHCH: VPU time 0.84: CPU time 2.47
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.44: CPU time 0.56
MIXING: VPU time 0.01: CPU time 0.02
------------------------------------------
LOOP: VPU time 8.97: CPU time 13.17
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.1345901E-01 (-0.6968640E-01)
number of electron 599.9999829 magnetization
augmentation part 363.4250397 magnetization
Broyden mixing:
rms(total) = 0.54993E-01 rms(broyden)= 0.54479E-01
rms(prec ) = 0.90258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
1.1636 1.3646 1.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8632.29047021
-V(xc)+E(xc) XCENC = 2371.84724120
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.01689685
eigenvalues EBANDS = -5918.85011225
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.71484499 eV
energy without entropy = -53232.73174184 energy(sigma->0) = -53232.72047727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: VPU time 0.04: CPU time 0.18
SETDIJ: VPU time 0.02: CPU time 0.03
EDDIAG: VPU time 2.23: CPU time 4.50
RMM-DIIS: VPU time 5.32: CPU time 5.43
ORTHCH: VPU time 0.83: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.47: CPU time 0.62
MIXING: VPU time 0.00: CPU time 0.02
------------------------------------------
LOOP: VPU time 8.92: CPU time 13.31
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5891202E-02 (-0.1855035E-01)
number of electron 599.9999829 magnetization
augmentation part 363.2891225 magnetization
Broyden mixing:
rms(total) = 0.24671E-01 rms(broyden)= 0.24420E-01
rms(prec ) = 0.37844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.7132 1.0236 1.1832 1.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8638.80614463
-V(xc)+E(xc) XCENC = 2372.38524817
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00323464
eigenvalues EBANDS = -5912.85289140
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.70895379 eV
energy without entropy = -53232.71218843 energy(sigma->0) = -53232.71003200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: VPU time 0.05: CPU time 0.18
SETDIJ: VPU time 0.02: CPU time 0.03
EDDIAG: VPU time 2.32: CPU time 4.58
RMM-DIIS: VPU time 5.35: CPU time 5.36
ORTHCH: VPU time 0.86: CPU time 2.45
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 0.44: CPU time 0.51
MIXING: VPU time 0.02: CPU time 0.02
------------------------------------------
LOOP: VPU time 9.08: CPU time 13.20
eigenvalue-minimisations : 691
total energy-change (2. order) : 0.1441960E-02 (-0.3461307E-02)
number of electron 599.9999829 magnetization
augmentation part 363.3576266 magnetization
Broyden mixing:
rms(total) = 0.75582E-02 rms(broyden)= 0.74259E-02
rms(prec ) = 0.13403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
1.9717 1.2375 1.2375 1.2985 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8631.70275066
-V(xc)+E(xc) XCENC = 2371.87638037
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00686252
eigenvalues EBANDS = -5919.44960348
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.70751183 eV
energy without entropy = -53232.71437434 energy(sigma->0) = -53232.70979933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: VPU time 0.04: CPU time 0.18
SETDIJ: VPU time 0.02: CPU time 0.03
EDDIAG: VPU time 2.34: CPU time 4.54
RMM-DIIS: VPU time 5.25: CPU time 5.27
ORTHCH: VPU time 0.81: CPU time 2.46
DOS : VPU time 0.00: CPU time 0.00
------------------------------------------
LOOP: VPU time 8.47: CPU time 12.54
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8722028E-04 (-0.6547709E-03)
number of electron 599.9999829 magnetization
augmentation part 363.3576266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9011.06985828
Ewald energy TEWEN = -50064.50825885
-1/2 Hartree DENC = -8630.91937399
-V(xc)+E(xc) XCENC = 2371.82925843
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00749682
eigenvalues EBANDS = -5920.18657973
atomic energy EATOM = 0.00000000
---------------------------------------------------
free energy TOTEN = -53232.70759905 eV
energy without entropy = -53232.71509587 energy(sigma->0) = -53232.71009799
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3584
(the norm of the test charge is 1.0000)
1 17.7585 2 17.6987 3 17.9882 4 18.0227 5 17.5107
6 17.9424 7 17.7364 8 17.6278 9 17.7751 10 17.6762
11 17.6706 12 17.6644 13 17.9111 14 17.9835 15 17.9623
16 17.8908 17 17.8361 18 17.1448 19 17.9523 20 18.0530
21 17.4991 22 17.6297 23 17.7230 24 17.7170 25 17.8329
26 17.6661 27 17.5882 28 17.9659 29 17.8751 30 17.0302
31 18.0521 32 17.8687 33 17.9005 34 17.7505 35 17.7969
36 17.6875 37 17.6680 38 17.9206 39 17.8368 40 17.4475
41 17.5167 42 17.8654 43 17.4955 44 17.9715 45 17.6594
46 18.0429 47 17.8611 48 17.8469 49 17.8572 50 17.8539
E-fermi : -3.6181 XC(G=0): -10.7132 alpha+bet : -0.6466
add alpha+bet to get absolut eigen values
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -13.9773 2.00000
2 -12.8920 2.00000
3 -12.8207 2.00000
4 -12.7252 2.00000
5 -12.6691 2.00000
6 -12.4806 2.00000
7 -12.3072 2.00000
8 -12.1033 2.00000
9 -11.9509 2.00000
10 -11.9186 2.00000
11 -11.8526 2.00000
12 -11.8291 2.00000
13 -11.8232 2.00000
14 -11.8128 2.00000
15 -11.7747 2.00000
16 -11.7648 2.00000
17 -11.7318 2.00000
18 -11.7232 2.00000
19 -11.6931 2.00000
20 -11.6642 2.00000
21 -11.6472 2.00000
22 -11.6422 2.00000
23 -11.6249 2.00000
24 -11.6030 2.00000
25 -11.5599 2.00000
26 -11.5493 2.00000
27 -11.5349 2.00000
28 -11.5223 2.00000
29 -11.5176 2.00000
30 -11.4899 2.00000
31 -11.4887 2.00000
32 -11.4442 2.00000
33 -11.4358 2.00000
34 -11.3987 2.00000
35 -11.3892 2.00000
36 -11.3839 2.00000
37 -11.3777 2.00000
38 -11.3498 2.00000
39 -11.3415 2.00000
40 -11.3294 2.00000
41 -11.3120 2.00000
42 -11.3043 2.00000
43 -11.2990 2.00000
44 -11.2762 2.00000
45 -11.2711 2.00000
46 -11.2537 2.00000
47 -11.2467 2.00000
48 -11.2283 2.00000
49 -11.2244 2.00000
50 -11.2061 2.00000
51 -11.1912 2.00000
52 -11.1870 2.00000
53 -11.1744 2.00000
54 -11.1564 2.00000
55 -11.1523 2.00000
56 -11.1415 2.00000
57 -11.1232 2.00000
58 -11.1151 2.00000
59 -11.1029 2.00000
60 -11.0945 2.00000
61 -11.0847 2.00000
62 -11.0703 2.00000
63 -11.0648 2.00000
64 -11.0538 2.00000
65 -11.0421 2.00000
66 -11.0285 2.00000
67 -11.0215 2.00000
68 -11.0054 2.00000
69 -10.9971 2.00000
70 -10.9738 2.00000
71 -10.9597 2.00000
72 -10.9567 2.00000
73 -10.9441 2.00000
74 -10.9368 2.00000
75 -10.9224 2.00000
76 -10.9068 2.00000
77 -10.9049 2.00000
78 -10.8927 2.00000
79 -10.8789 2.00000
80 -10.8648 2.00000
81 -10.8571 2.00000
82 -10.8472 2.00000
83 -10.8303 2.00000
84 -10.8229 2.00000
85 -10.8180 2.00000
86 -10.8011 2.00000
87 -10.7972 2.00000
88 -10.7865 2.00000
89 -10.7775 2.00000
90 -10.7715 2.00000
91 -10.7605 2.00000
92 -10.7475 2.00000
93 -10.7333 2.00000
94 -10.7220 2.00000
95 -10.7089 2.00000
96 -10.7027 2.00000
97 -10.6928 2.00000
98 -10.6818 2.00000
99 -10.6762 2.00000
100 -10.6617 2.00000
101 -10.6427 2.00000
102 -10.6335 2.00000
103 -10.6310 2.00000
104 -10.6127 2.00000
105 -10.6040 2.00000
106 -10.5964 2.00000
107 -10.5901 2.00000
108 -10.5758 2.00000
109 -10.5642 2.00000
110 -10.5540 2.00000
111 -10.5439 2.00000
112 -10.5392 2.00000
113 -10.5320 2.00000
114 -10.5205 2.00000
115 -10.5137 2.00000
116 -10.4987 2.00000
117 -10.4864 2.00000
118 -10.4833 2.00000
119 -10.4761 2.00000
120 -10.4659 2.00000
121 -10.4575 2.00000
122 -10.4496 2.00000
123 -10.4307 2.00000
124 -10.4260 2.00000
125 -10.4180 2.00000
126 -10.4075 2.00000
127 -10.3961 2.00000
128 -10.3819 2.00000
129 -10.3753 2.00000
130 -10.3684 2.00000
131 -10.3623 2.00000
132 -10.3521 2.00000
133 -10.3425 2.00000
134 -10.3390 2.00000
135 -10.3276 2.00000
136 -10.3084 2.00000
137 -10.3028 2.00000
138 -10.2996 2.00000
139 -10.2952 2.00000
140 -10.2731 2.00000
141 -10.2678 2.00000
142 -10.2588 2.00000
143 -10.2494 2.00000
144 -10.2353 2.00000
145 -10.2227 2.00000
146 -10.2207 2.00000
147 -10.2128 2.00000
148 -10.2057 2.00000
149 -10.1981 2.00000
150 -10.1843 2.00000
151 -10.1773 2.00000
152 -10.1696 2.00000
153 -10.1507 2.00000
154 -10.1431 2.00000
155 -10.1390 2.00000
156 -10.1296 2.00000
157 -10.1213 2.00000
158 -10.1110 2.00000
159 -10.1044 2.00000
160 -10.0938 2.00000
161 -10.0899 2.00000
162 -10.0739 2.00000
163 -10.0570 2.00000
164 -10.0513 2.00000
165 -10.0422 2.00000
166 -10.0371 2.00000
167 -10.0214 2.00000
168 -10.0179 2.00000
169 -10.0121 2.00000
170 -10.0010 2.00000
171 -9.9881 2.00000
172 -9.9850 2.00000
173 -9.9828 2.00000
174 -9.9799 2.00000
175 -9.9696 2.00000
176 -9.9552 2.00000
177 -9.9478 2.00000
178 -9.9433 2.00000
179 -9.9371 2.00000
180 -9.9256 2.00000
181 -9.9213 2.00000
182 -9.9129 2.00000
183 -9.9058 2.00000
184 -9.8929 2.00000
185 -9.8791 2.00000
186 -9.8748 2.00000
187 -9.8718 2.00000
188 -9.8665 2.00000
189 -9.8551 2.00000
190 -9.8415 2.00000
191 -9.8365 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
CHARGE: VPU time 0.44: CPU time 0.57
FORLOC: VPU time 0.05: CPU time 0.06
FORNL : VPU time 2.32: CPU time 2.44
STRESS: VPU time 6.93: CPU time 7.07
FORHAR: VPU time 0.09: CPU time 0.16
MIXING: VPU time 0.01: CPU time 0.02
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -53232.707599 eV
energy without entropy= -53232.715096 energy(sigma->0) = -53232.710098
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
Direction X Y Z XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9011.07 9011.07 9011.07
Ewald -16436.16 -16616.71 -17011.89 438.44 -236.58 -566.01
Hartree 2977.79 2892.07 2763.42 179.95 -129.67 -297.57
E(xc) -2371.83 -2371.83 -2371.83 0.00 0.00 0.00
Local 12678.33 12940.52 13432.90 -593.35 369.13 860.78
n-local -2667.14 -2667.40 -2670.12 5.01 -0.43 -0.47
augment -6486.35 -6484.54 -6469.02 -13.52 -1.89 0.58
Kinetic 3295.27 3308.34 3300.07 3.39 -1.15 4.07
-------------------------------------------------------------------------------------
Total 0.98 11.53 -15.40 19.92 -0.59 1.38
in kB 1.25 14.68 -19.60 25.36 -0.75 1.76
external pressure = -1.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 140.00
volume of cell : 1258.66
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.797000000 10.797000000 10.797000000 0.092618320 0.092618320 0.092618320
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.345E+00 0.932E+00 0.346E+01 0.149E-12 -.988E-12 -.369E-12 -.982E+00 0.357E+00 -.278E+01 -.101E+00 0.369E-01 -.138E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.24328 10.50075 7.34089 -0.389098 -0.404747 0.195663
1.08401 9.35687 9.57247 0.780082 0.287053 -0.657117
4.56982 9.26214 9.72583 0.582998 -0.363946 0.091576
6.62454 10.19823 7.35117 0.585517 -0.076604 0.080794
10.47986 7.08623 9.54557 0.829841 1.904420 -1.515552
3.79900 3.69710 1.21760 0.839732 0.608080 -0.312913
3.48269 4.70026 7.37769 0.012765 -0.518950 -0.284881
8.65117 10.55880 9.98324 -0.859970 0.168538 -1.277944
3.83955 3.01461 4.87759 -0.065692 -0.756393 0.113996
6.59527 1.63203 0.09863 -0.607497 -0.334200 -0.090437
7.17977 5.63848 7.21688 -0.063005 -0.662102 -0.405506
9.66383 5.00941 10.48488 -1.545339 -3.290655 1.445583
1.54874 6.53825 1.25528 0.154066 0.162471 0.111510
1.70945 4.00410 9.56283 -0.475577 0.246328 0.079231
5.71318 4.94400 9.58613 -0.514259 -0.613521 0.102874
6.73567 9.70534 1.46252 0.462720 -0.670955 0.077436
8.94850 2.49853 1.50695 0.602257 0.396429 0.097233
4.18545 10.71584 2.09466 7.723050 7.785297 3.853301
3.13325 1.16806 10.08191 0.306261 0.411752 0.096934
8.40213 10.58418 4.32968 0.349888 0.065310 -0.241848
10.56360 4.72478 2.90515 1.457555 -0.211384 -1.324332
0.92947 5.56632 6.17134 2.156366 1.444013 -0.750255
6.95656 5.05880 1.57237 -0.577361 -0.914914 -0.195294
10.43287 2.36629 4.67540 -1.138454 0.387151 0.103380
8.60585 7.15637 1.61384 0.738599 1.059422 0.137983
3.11504 8.63693 4.15932 -0.534038 -0.325016 0.429681
3.10986 5.41653 3.93889 -1.046831 1.391999 -0.535492
7.18787 7.70490 9.02233 -0.223439 0.655834 0.875336
10.32308 10.01501 1.13102 0.415939 -0.517304 1.954069
2.69314 9.32311 1.39219 -8.356658 -7.364590 -4.453970
4.65681 6.85450 1.34947 -0.166873 0.177108 -0.124958
6.43765 7.98922 4.04788 0.231540 0.692570 -0.409285
1.26814 0.31625 4.34605 0.822700 -1.248731 0.094384
6.59251 2.00350 2.94922 -0.335672 -0.304609 0.966187
4.96812 0.08762 5.08629 0.160051 0.405672 -0.305008
8.25669 2.81332 9.01857 0.116783 0.586903 -0.079521
0.30229 1.45242 9.91397 -0.681081 0.113519 0.222145
1.32730 1.84728 7.08411 -0.046111 0.633583 -0.001583
7.52783 2.54075 5.98492 0.161026 0.185201 -0.411381
8.55677 5.39054 4.31685 -0.611920 0.521699 0.966652
9.80506 4.27097 7.00019 -1.476817 -1.967604 1.202387
1.57504 2.59370 2.22510 -0.306739 -0.512809 0.348054
5.85190 5.21033 4.33008 -0.136610 -0.722177 0.357152
4.85877 7.39184 6.54963 -0.182872 0.043597 0.054754
8.70883 7.95143 6.45031 0.169913 0.038588 -0.528387
10.78357 8.01421 3.61286 -0.130674 0.276619 -0.259499
2.82233 6.91179 8.89869 -0.258379 0.392877 -0.214067
9.73603 10.53029 7.08485 0.021873 1.012615 0.149908
0.81245 8.48448 6.34256 0.988920 -0.302191 0.095189
5.06668 2.08226 7.47765 0.060520 0.028756 0.075839
-----------------------------------------------------------------------------------
total drift: -1.427843 1.326478 0.538014
--------------------------------------------------------------------------------------------------------
mean value of Nose-termostat S: 1.000 mean value of T : 0.000
mean temperature T/S/1/S : 0.000
LOOP+: VPU time 110.78: CPU time 164.64
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 123.060
User time (sec): 114.450
System time (sec): 8.610
Elapsed time (sec): 181.939
Maximum memory used (kb): 0.
Average memory used (kb): 0.
Minor page faults: 318554
Major page faults: 936
Voluntary context switches: 0
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