vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 09:27:37
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * Cs16NaAg7In8Cl48 (P1)-Structure Optimization
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 1000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
ALGO = Normal (blocked Davidson)
GGA = PS
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.54 0.99 1.34
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Na_pv 19Sep2006
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_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 Na_pv 19Sep2006
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= 1 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= 0 read in
real space projection operators read in
non local Contribution for L= 0 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 Cl 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= 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 Ag 02Apr2005
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Na_pv 19Sep2006 :
energy of atom 3 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 5 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
POSCAR: * Cs16NaAg7In8Cl48 (P1)-Structure Optim
positions in direct lattice
No initial velocities read in
exchange-correlation table for PS
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.125 0.125- 41 3.78 53 3.78 37 3.78 55 3.78 33 3.78 30 3.78 26 3.78 39 3.78
42 3.78 50 3.78 28 3.78 34 3.78 25 4.62 10 5.34 8 5.34 6 5.34
2 0.375 0.375 0.375- 40 3.78 52 3.78 36 3.78 54 3.78 32 3.78 31 3.78 27 3.78 38 3.78
43 3.78 51 3.78 29 3.78 35 3.78 25 4.62 9 5.34 7 5.34 5 5.34
3 0.125 0.125 0.625- 47 3.78 59 3.78 31 3.78 61 3.78 27 3.78 36 3.78 32 3.78 45 3.78
48 3.78 56 3.78 34 3.78 28 3.78 25 4.62 12 5.34 6 5.34 10 5.34
4 0.375 0.375 0.875- 46 3.78 58 3.78 30 3.78 60 3.78 26 3.78 37 3.78 33 3.78 44 3.78
49 3.78 57 3.78 35 3.78 29 3.78 25 4.62 11 5.34 5 5.34 9 5.34
5 0.125 0.625 0.125- 29 3.78 65 3.78 49 3.78 67 3.78 45 3.78 42 3.78 38 3.78 27 3.78
30 3.78 62 3.78 40 3.78 46 3.78 25 4.62 14 5.34 4 5.34 10 5.34
6 0.375 0.875 0.375- 28 3.78 64 3.78 48 3.78 66 3.78 44 3.78 43 3.78 39 3.78 26 3.78
31 3.78 63 3.78 41 3.78 47 3.78 25 4.62 13 5.34 3 5.34 9 5.34
7 0.125 0.625 0.625- 35 3.78 71 3.78 43 3.78 73 3.78 39 3.78 48 3.78 44 3.78 33 3.78
36 3.78 68 3.78 46 3.78 40 3.78 2 5.34 16 5.34 6 5.34 12 5.34
8 0.375 0.875 0.875- 34 3.78 70 3.78 42 3.78 72 3.78 38 3.78 49 3.78 45 3.78 32 3.78
37 3.78 69 3.78 47 3.78 41 3.78 1 5.34 15 5.34 5 5.34 11 5.34
9 0.625 0.125 0.125- 65 3.78 29 3.78 61 3.78 31 3.78 57 3.78 54 3.78 50 3.78 63 3.78
66 3.78 26 3.78 52 3.78 58 3.78 25 4.62 16 5.34 2 5.34 12 5.34
10 0.875 0.375 0.375- 64 3.78 28 3.78 60 3.78 30 3.78 56 3.78 55 3.78 51 3.78 62 3.78
67 3.78 27 3.78 53 3.78 59 3.78 25 4.62 15 5.34 1 5.34 11 5.34
11 0.625 0.125 0.625- 71 3.78 35 3.78 55 3.78 37 3.78 51 3.78 60 3.78 56 3.78 69 3.78
72 3.78 32 3.78 58 3.78 52 3.78 4 5.34 14 5.34 8 5.34 10 5.34
12 0.875 0.375 0.875- 70 3.78 34 3.78 54 3.78 36 3.78 50 3.78 61 3.78 57 3.78 68 3.78
73 3.78 33 3.78 59 3.78 53 3.78 3 5.34 13 5.34 7 5.34 9 5.34
13 0.625 0.625 0.125- 53 3.78 41 3.78 73 3.78 43 3.78 69 3.78 66 3.78 62 3.78 51 3.78
54 3.78 38 3.78 64 3.78 70 3.78 6 5.34 12 5.34 8 5.34 10 5.34
14 0.875 0.875 0.375- 52 3.78 40 3.78 72 3.78 42 3.78 68 3.78 67 3.78 63 3.78 50 3.78
55 3.78 39 3.78 65 3.78 71 3.78 5 5.34 11 5.34 7 5.34 9 5.34
15 0.625 0.625 0.625- 59 3.78 47 3.78 67 3.78 49 3.78 63 3.78 72 3.78 68 3.78 57 3.78
60 3.78 44 3.78 70 3.78 64 3.78 8 5.34 10 5.34 4 5.34 6 5.34
16 0.875 0.875 0.875- 58 3.78 46 3.78 66 3.78 48 3.78 62 3.78 73 3.78 69 3.78 56 3.78
61 3.78 45 3.78 71 3.78 65 3.78 7 5.34 9 5.34 3 5.34 5 5.34
17 0.000 0.000 0.000- 45 2.57 50 2.57 34 2.57 42 2.57 61 2.57 65 2.57
18 0.000 0.000 0.500- 39 2.57 56 2.57 48 2.57 55 2.57 28 2.57 71 2.57
19 0.000 0.500 0.000- 33 2.57 62 2.57 46 2.57 53 2.57 30 2.57 73 2.57
20 0.000 0.500 0.500- 27 2.57 68 2.57 40 2.57 59 2.57 67 2.57 36 2.57
21 0.500 0.000 0.000- 26 2.57 69 2.57 41 2.57 58 2.57 66 2.57 37 2.57
22 0.500 0.000 0.500- 32 2.57 63 2.57 47 2.57 52 2.57 31 2.57 72 2.57
23 0.500 0.500 0.000- 38 2.57 57 2.57 49 2.57 54 2.57 29 2.57 70 2.57
24 0.500 0.500 0.500- 44 2.57 51 2.57 35 2.57 43 2.57 60 2.57 64 2.57
25 0.250 0.250 0.250- 26 2.77 27 2.77 28 2.77 29 2.77 30 2.77 31 2.77 9 4.62 10 4.62
5 4.62 6 4.62 3 4.62 4 4.62 1 4.62 2 4.62
26 0.380 0.120 0.120- 21 2.57 25 2.77 4 3.78 1 3.78 6 3.78 9 3.78
27 0.120 0.380 0.380- 20 2.57 25 2.77 3 3.78 2 3.78 5 3.78 10 3.78
28 0.120 0.120 0.380- 18 2.57 25 2.77 6 3.78 10 3.78 1 3.78 3 3.78
29 0.380 0.380 0.120- 23 2.57 25 2.77 5 3.78 9 3.78 2 3.78 4 3.78
30 0.120 0.380 0.120- 19 2.57 25 2.77 4 3.78 10 3.78 1 3.78 5 3.78
31 0.380 0.120 0.380- 22 2.57 25 2.77 3 3.78 9 3.78 2 3.78 6 3.78
32 0.380 0.120 0.620- 22 2.57 74 2.77 2 3.78 3 3.78 8 3.78 11 3.78
33 0.120 0.380 0.880- 19 2.57 74 2.77 1 3.78 4 3.78 7 3.78 12 3.78
34 0.120 0.120 0.880- 17 2.57 74 2.77 8 3.78 12 3.78 3 3.78 1 3.78
35 0.380 0.380 0.620- 24 2.57 74 2.77 7 3.78 11 3.78 4 3.78 2 3.78
36 0.120 0.380 0.620- 20 2.57 74 2.77 2 3.78 12 3.78 3 3.78 7 3.78
37 0.380 0.120 0.880- 21 2.57 74 2.77 1 3.78 11 3.78 4 3.78 8 3.78
38 0.380 0.620 0.120- 23 2.57 75 2.77 8 3.78 5 3.78 2 3.78 13 3.78
39 0.120 0.880 0.380- 18 2.57 75 2.77 7 3.78 6 3.78 1 3.78 14 3.78
40 0.120 0.620 0.380- 20 2.57 75 2.77 2 3.78 14 3.78 5 3.78 7 3.78
41 0.380 0.880 0.120- 21 2.57 75 2.77 1 3.78 13 3.78 6 3.78 8 3.78
42 0.120 0.880 0.120- 17 2.57 75 2.77 8 3.78 14 3.78 5 3.78 1 3.78
43 0.380 0.620 0.380- 24 2.57 75 2.77 7 3.78 13 3.78 6 3.78 2 3.78
44 0.380 0.620 0.620- 24 2.57 76 2.77 6 3.78 7 3.78 4 3.78 15 3.78
45 0.120 0.880 0.880- 17 2.57 76 2.77 5 3.78 8 3.78 3 3.78 16 3.78
46 0.120 0.620 0.880- 19 2.57 76 2.77 4 3.78 16 3.78 7 3.78 5 3.78
47 0.380 0.880 0.620- 22 2.57 76 2.77 3 3.78 15 3.78 8 3.78 6 3.78
48 0.120 0.880 0.620- 18 2.57 76 2.77 6 3.78 16 3.78 7 3.78 3 3.78
49 0.380 0.620 0.880- 23 2.57 76 2.77 5 3.78 15 3.78 8 3.78 4 3.78
50 0.880 0.120 0.120- 17 2.57 77 2.77 12 3.78 9 3.78 14 3.78 1 3.78
51 0.620 0.380 0.380- 24 2.57 77 2.77 11 3.78 10 3.78 13 3.78 2 3.78
52 0.620 0.120 0.380- 22 2.57 77 2.77 14 3.78 2 3.78 9 3.78 11 3.78
53 0.880 0.380 0.120- 19 2.57 77 2.77 13 3.78 1 3.78 10 3.78 12 3.78
54 0.620 0.380 0.120- 23 2.57 77 2.77 12 3.78 2 3.78 9 3.78 13 3.78
55 0.880 0.120 0.380- 18 2.57 77 2.77 11 3.78 1 3.78 10 3.78 14 3.78
56 0.880 0.120 0.620- 18 2.57 78 2.77 10 3.78 11 3.78 16 3.78 3 3.78
57 0.620 0.380 0.880- 23 2.57 78 2.77 9 3.78 12 3.78 15 3.78 4 3.78
58 0.620 0.120 0.880- 21 2.57 78 2.77 16 3.78 4 3.78 11 3.78 9 3.78
59 0.880 0.380 0.620- 20 2.57 78 2.77 15 3.78 3 3.78 12 3.78 10 3.78
60 0.620 0.380 0.620- 24 2.57 78 2.77 10 3.78 4 3.78 11 3.78 15 3.78
61 0.880 0.120 0.880- 17 2.57 78 2.77 9 3.78 3 3.78 12 3.78 16 3.78
62 0.880 0.620 0.120- 19 2.57 79 2.77 16 3.78 13 3.78 10 3.78 5 3.78
63 0.620 0.880 0.380- 22 2.57 79 2.77 15 3.78 14 3.78 9 3.78 6 3.78
64 0.620 0.620 0.380- 24 2.57 79 2.77 10 3.78 6 3.78 13 3.78 15 3.78
65 0.880 0.880 0.120- 17 2.57 79 2.77 9 3.78 5 3.78 14 3.78 16 3.78
66 0.620 0.880 0.120- 21 2.57 79 2.77 16 3.78 6 3.78 13 3.78 9 3.78
67 0.880 0.620 0.380- 20 2.57 79 2.77 15 3.78 5 3.78 14 3.78 10 3.78
68 0.880 0.620 0.620- 20 2.57 80 2.77 14 3.78 15 3.78 12 3.78 7 3.78
69 0.620 0.880 0.880- 21 2.57 80 2.77 13 3.78 16 3.78 11 3.78 8 3.78
70 0.620 0.620 0.880- 23 2.57 80 2.77 12 3.78 8 3.78 15 3.78 13 3.78
71 0.880 0.880 0.620- 18 2.57 80 2.77 11 3.78 7 3.78 16 3.78 14 3.78
72 0.620 0.880 0.620- 22 2.57 80 2.77 14 3.78 8 3.78 15 3.78 11 3.78
73 0.880 0.620 0.880- 19 2.57 80 2.77 13 3.78 7 3.78 16 3.78 12 3.78
74 0.250 0.250 0.750- 32 2.77 33 2.77 34 2.77 35 2.77 36 2.77 37 2.77
75 0.250 0.750 0.250- 38 2.77 39 2.77 40 2.77 41 2.77 42 2.77 43 2.77
76 0.250 0.750 0.750- 44 2.77 45 2.77 46 2.77 47 2.77 48 2.77 49 2.77
77 0.750 0.250 0.250- 50 2.77 51 2.77 52 2.77 53 2.77 54 2.77 55 2.77
78 0.750 0.250 0.750- 56 2.77 57 2.77 58 2.77 59 2.77 60 2.77 61 2.77
79 0.750 0.750 0.250- 62 2.77 63 2.77 64 2.77 65 2.77 66 2.77 67 2.77
80 0.750 0.750 0.750- 68 2.77 69 2.77 70 2.77 71 2.77 72 2.77 73 2.77
LATTYP: Found a face centered cubic cell.
ALAT = 21.3607999976
Lattice vectors:
A1 = ( 15.1043665300, 0.0000000000, 0.0000000000)
A2 = ( 7.5521832700, 13.0807651200, 0.0000000000)
A3 = ( 7.5521832700, 4.3602550400, 12.3326636300)
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry T_d .
The point group associated with its full space group is O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry T_d .
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2436.6466
direct lattice vectors reciprocal lattice vectors
15.104366530 0.000000000 0.000000000 0.066206020 -0.038224064 -0.027028495
7.552183270 13.080765120 0.000000000 0.000000000 0.076448128 -0.027028495
7.552183270 4.360255040 12.332663630 0.000000000 0.000000000 0.081085484
length of vectors
15.104366530 15.104366530 15.104366533 0.081085484 0.081085484 0.081085484
position of ions in fractional coordinates (direct lattice)
0.125000000 0.125000000 0.125000000
0.375000000 0.375000000 0.375000000
0.125000000 0.125000000 0.625000000
0.375000000 0.375000000 0.875000000
0.125000000 0.625000000 0.125000000
0.375000000 0.875000000 0.375000000
0.125000000 0.625000000 0.625000000
0.375000000 0.875000000 0.875000000
0.625000000 0.125000000 0.125000000
0.875000000 0.375000000 0.375000000
0.625000000 0.125000000 0.625000000
0.875000000 0.375000000 0.875000000
0.625000000 0.625000000 0.125000000
0.875000000 0.875000000 0.375000000
0.625000000 0.625000000 0.625000000
0.875000000 0.875000000 0.875000000
0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.500000000
1.000000000 0.500000000 0.000000000
1.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.500000000 0.500000000 0.500000000
0.250000000 0.250000000 0.250000000
0.379682000 0.120318000 0.120318000
0.120318000 0.379682000 0.379682000
0.120318000 0.120318000 0.379682000
0.379682000 0.379682000 0.120318000
0.120318000 0.379682000 0.120318000
0.379682000 0.120318000 0.379682000
0.379682000 0.120318000 0.620318000
0.120318000 0.379682000 0.879682000
0.120318000 0.120318000 0.879682000
0.379682000 0.379682000 0.620318000
0.120318000 0.379682000 0.620318000
0.379682000 0.120318000 0.879682000
0.379682000 0.620318000 0.120318000
0.120318000 0.879682000 0.379682000
0.120318000 0.620318000 0.379682000
0.379682000 0.879682000 0.120318000
0.120318000 0.879682000 0.120318000
0.379682000 0.620318000 0.379682000
0.379682000 0.620318000 0.620318000
0.120318000 0.879682000 0.879682000
0.120318000 0.620318000 0.879682000
0.379682000 0.879682000 0.620318000
0.120318000 0.879682000 0.620318000
0.379682000 0.620318000 0.879682000
0.879682000 0.120318000 0.120318000
0.620318000 0.379682000 0.379682000
0.620318000 0.120318000 0.379682000
0.879682000 0.379682000 0.120318000
0.620318000 0.379682000 0.120318000
0.879682000 0.120318000 0.379682000
0.879682000 0.120318000 0.620318000
0.620318000 0.379682000 0.879682000
0.620318000 0.120318000 0.879682000
0.879682000 0.379682000 0.620318000
0.620318000 0.379682000 0.620318000
0.879682000 0.120318000 0.879682000
0.879682000 0.620318000 0.120318000
0.620318000 0.879682000 0.379682000
0.620318000 0.620318000 0.379682000
0.879682000 0.879682000 0.120318000
0.620318000 0.879682000 0.120318000
0.879682000 0.620318000 0.379682000
0.879682000 0.620318000 0.620318000
0.620318000 0.879682000 0.879682000
0.620318000 0.620318000 0.879682000
0.879682000 0.879682000 0.620318000
0.620318000 0.879682000 0.620318000
0.879682000 0.620318000 0.879682000
0.250000000 0.250000000 0.750000000
0.250000000 0.750000000 0.250000000
0.250000000 0.750000000 0.750000000
0.750000000 0.250000000 0.250000000
0.750000000 0.250000000 0.750000000
0.750000000 0.750000000 0.250000000
0.750000000 0.750000000 0.750000000
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
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.022068673 -0.012741355 -0.009009498 0.333333333 -0.000000000 -0.000000000
0.000000000 0.025482709 -0.009009498 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.027028495 0.000000000 0.000000000 0.333333333
Length of vectors
0.027028495 0.027028495 0.027028495
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 -0.000000 8.000000
0.333333 0.333333 -0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.022069 -0.012741 -0.009009 8.000000
0.022069 0.012741 -0.018019 6.000000
-0.022069 0.038224 0.000000 12.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 29023
dimension x,y,z NGX = 112 NGY = 112 NGZ = 112
dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224
support grid NGXF= 224 NGYF= 224 NGZF= 224
ions per type = 16 8 1 48 7
NGX,Y,Z is equivalent to a cutoff of 12.33, 12.33, 12.33 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.65, 24.65, 24.65 a.u.
SYSTEM = unknown system
POSCAR = * Cs16NaAg7In8Cl48 (P1)-Structure Optim
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 500.0 eV 36.75 Ry 6.06 a.u. 27.54 27.54 27.54*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 1000 number of steps for IOM
NBLOCK = 1; KBLOCK = 1000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.521E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82 22.99 35.45107.87
Ionic Valenz
ZVAL = 9.00 13.00 7.00 7.00 11.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.54 0.99 1.34
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 668.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.46 205.54
Fermi-wavevector in a.u.,A,eV,Ry = 1.063497 2.009717 15.388532 1.131025
Thomas-Fermi vector in A = 2.198983
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
WRT_POTENTIAL= false ! write potential to hdf5 file
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
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
GGA = PS functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
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
Parameters of functionals:
PS:
No parameter
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 114
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2436.65
direct lattice vectors reciprocal lattice vectors
15.104366530 0.000000000 0.000000000 0.066206020 -0.038224064 -0.027028495
7.552183270 13.080765120 0.000000000 0.000000000 0.076448128 -0.027028495
7.552183270 4.360255040 12.332663630 0.000000000 0.000000000 0.081085484
length of vectors
15.104366530 15.104366530 15.104366533 0.081085484 0.081085484 0.081085484
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02206867 -0.01274135 -0.00900950 0.296
0.02206867 0.01274135 -0.01801900 0.222
-0.02206867 0.03822406 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 -0.00000000 -0.00000000 0.296
0.33333333 0.33333333 -0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.12500000 0.12500000 0.12500000
0.37500000 0.37500000 0.37500000
0.12500000 0.12500000 0.62500000
0.37500000 0.37500000 0.87500000
0.12500000 0.62500000 0.12500000
0.37500000 0.87500000 0.37500000
0.12500000 0.62500000 0.62500000
0.37500000 0.87500000 0.87500000
0.62500000 0.12500000 0.12500000
0.87500000 0.37500000 0.37500000
0.62500000 0.12500000 0.62500000
0.87500000 0.37500000 0.87500000
0.62500000 0.62500000 0.12500000
0.87500000 0.87500000 0.37500000
0.62500000 0.62500000 0.62500000
0.87500000 0.87500000 0.87500000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.00000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.50000000 0.50000000
0.25000000 0.25000000 0.25000000
0.37968200 0.12031800 0.12031800
0.12031800 0.37968200 0.37968200
0.12031800 0.12031800 0.37968200
0.37968200 0.37968200 0.12031800
0.12031800 0.37968200 0.12031800
0.37968200 0.12031800 0.37968200
0.37968200 0.12031800 0.62031800
0.12031800 0.37968200 0.87968200
0.12031800 0.12031800 0.87968200
0.37968200 0.37968200 0.62031800
0.12031800 0.37968200 0.62031800
0.37968200 0.12031800 0.87968200
0.37968200 0.62031800 0.12031800
0.12031800 0.87968200 0.37968200
0.12031800 0.62031800 0.37968200
0.37968200 0.87968200 0.12031800
0.12031800 0.87968200 0.12031800
0.37968200 0.62031800 0.37968200
0.37968200 0.62031800 0.62031800
0.12031800 0.87968200 0.87968200
0.12031800 0.62031800 0.87968200
0.37968200 0.87968200 0.62031800
0.12031800 0.87968200 0.62031800
0.37968200 0.62031800 0.87968200
0.87968200 0.12031800 0.12031800
0.62031800 0.37968200 0.37968200
0.62031800 0.12031800 0.37968200
0.87968200 0.37968200 0.12031800
0.62031800 0.37968200 0.12031800
0.87968200 0.12031800 0.37968200
0.87968200 0.12031800 0.62031800
0.62031800 0.37968200 0.87968200
0.62031800 0.12031800 0.87968200
0.87968200 0.37968200 0.62031800
0.62031800 0.37968200 0.62031800
0.87968200 0.12031800 0.87968200
0.87968200 0.62031800 0.12031800
0.62031800 0.87968200 0.37968200
0.62031800 0.62031800 0.37968200
0.87968200 0.87968200 0.12031800
0.62031800 0.87968200 0.12031800
0.87968200 0.62031800 0.37968200
0.87968200 0.62031800 0.62031800
0.62031800 0.87968200 0.87968200
0.62031800 0.62031800 0.87968200
0.87968200 0.87968200 0.62031800
0.62031800 0.87968200 0.62031800
0.87968200 0.62031800 0.87968200
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.75000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.75000000
position of ions in cartesian coordinates (Angst):
3.77609163 2.18012752 1.54158295
11.32827490 6.54038256 4.62474886
7.55218327 4.36025504 7.70791477
15.10436654 8.72051008 10.79108068
7.55218327 8.72051008 1.54158295
15.10436654 13.08076512 4.62474886
11.32827490 10.90063760 7.70791477
18.88045817 15.26089264 10.79108068
11.32827490 2.18012752 1.54158295
18.88045817 6.54038256 4.62474886
15.10436653 4.36025504 7.70791477
22.65654980 8.72051008 10.79108068
15.10436653 8.72051008 1.54158295
22.65654980 13.08076512 4.62474886
18.88045817 10.90063760 7.70791477
26.43264144 15.26089264 10.79108068
0.00000000 0.00000000 0.00000000
3.77609163 2.18012752 6.16633182
3.77609163 6.54038256 0.00000000
7.55218327 8.72051008 6.16633182
7.55218327 0.00000000 0.00000000
11.32827490 2.18012752 6.16633182
11.32827490 6.54038256 0.00000000
15.10436654 8.72051008 6.16633182
7.55218327 4.36025504 3.08316591
7.55218327 2.09846866 1.48384142
7.55218327 6.62204142 4.68249039
5.59341881 3.22936185 4.68249039
9.51094773 5.49114823 1.48384142
5.59341881 5.49114823 1.48384142
9.51094773 3.22936185 4.68249039
11.32827490 4.27859618 7.65017324
11.32827490 8.80216894 10.84882221
9.36951044 5.40948937 10.84882221
13.28703936 7.67127575 7.65017324
9.36951044 7.67127575 7.65017324
13.28703936 5.40948937 10.84882221
11.32827490 8.63885122 1.48384142
11.32827490 13.16242398 4.68249039
9.36951044 9.76974441 4.68249039
13.28703936 12.03153079 1.48384142
9.36951044 12.03153079 1.48384142
13.28703936 9.76974441 4.68249039
15.10436654 10.81897874 7.65017324
15.10436654 15.34255150 10.84882221
13.14560208 11.94987193 10.84882221
17.06313100 14.21165831 7.65017324
13.14560208 14.21165831 7.65017324
17.06313100 11.94987193 10.84882221
15.10436653 2.09846866 1.48384142
15.10436653 6.62204142 4.68249039
13.14560207 3.22936185 4.68249039
17.06313099 5.49114823 1.48384142
13.14560207 5.49114823 1.48384142
17.06313099 3.22936185 4.68249039
18.88045817 4.27859618 7.65017324
18.88045817 8.80216894 10.84882221
16.92169371 5.40948937 10.84882221
20.83922263 7.67127575 7.65017324
16.92169371 7.67127575 7.65017324
20.83922263 5.40948937 10.84882221
18.88045817 8.63885122 1.48384142
18.88045817 13.16242398 4.68249039
16.92169371 9.76974441 4.68249039
20.83922263 12.03153079 1.48384142
16.92169371 12.03153079 1.48384142
20.83922263 9.76974441 4.68249039
22.65654980 10.81897874 7.65017324
22.65654980 15.34255150 10.84882221
20.69778534 11.94987193 10.84882221
24.61531426 14.21165831 7.65017324
20.69778534 14.21165831 7.65017324
24.61531426 11.94987193 10.84882221
11.32827490 6.54038256 9.24949772
11.32827490 10.90063760 3.08316591
15.10436654 13.08076512 9.24949772
15.10436653 4.36025504 3.08316591
18.88045817 6.54038256 9.24949772
18.88045817 10.90063760 3.08316591
22.65654980 13.08076512 9.24949772
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 62079
k-point 2 : 0.3333-0.0000-0.0000 plane waves: 61836
k-point 3 : 0.3333 0.3333-0.0000 plane waves: 61839
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 61830
maximum and minimum number of plane-waves per node : 62079 61830
maximum number of plane-waves: 62079
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
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
NGX is ok and might be reduce to 112
NGY is ok and might be reduce to 112
NGZ is ok and might be reduce to 112
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 402570. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 258252. kBytes
fftplans : 12293. kBytes
grid : 72568. kBytes
one-center: 1244. kBytes
wavefun : 28213. kBytes
INWAV: cpu time 0.0001: real time 0.0004
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =224 NGY =224 NGZ =224)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 668.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 981 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0032: real time 0.0032
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1757: real time 0.1766
SETDIJ: cpu time 0.0105: real time 0.0105
EDDAV: cpu time 41.4639: real time 41.6716
LOOP: cpu time 41.6512: real time 41.8601
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.5730751E+04 (-0.2808680E+05)
number of electron 668.0000000 magnetization
augmentation part 668.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13580.16751811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1446.72408302
PAW double counting = 40952.33244557 -40533.23941311
entropy T*S EENTRO = -0.04226797
eigenvalues EBANDS = 2073.16926569
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5730.75073875 eV
energy without entropy = 5730.79300672 energy(sigma->0) = 5730.77187273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 45.5946: real time 45.8275
LOOP: cpu time 45.5938: real time 45.8267
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.5243461E+04 (-0.4962694E+04)
number of electron 668.0000000 magnetization
augmentation part 668.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13580.16751811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1446.72408302
PAW double counting = 40952.33244557 -40533.23941311
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3170.33355927
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.29018176 eV
energy without entropy = 487.29018176 energy(sigma->0) = 487.29018176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 46.8517: real time 47.0768
LOOP: cpu time 46.8517: real time 47.0768
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.7382586E+03 (-0.7300372E+03)
number of electron 668.0000000 magnetization
augmentation part 668.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13580.16751811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1446.72408302
PAW double counting = 40952.33244557 -40533.23941311
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3908.59216815
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.96842712 eV
energy without entropy = -250.96842712 energy(sigma->0) = -250.96842712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 49.2098: real time 49.4661
LOOP: cpu time 49.2098: real time 49.4661
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.3151352E+02 (-0.3128854E+02)
number of electron 668.0000000 magnetization
augmentation part 668.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13580.16751811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1446.72408302
PAW double counting = 40952.33244557 -40533.23941311
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3940.10568379
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.48194276 eV
energy without entropy = -282.48194276 energy(sigma->0) = -282.48194276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 54.9676: real time 55.2558
CHARGE: cpu time 1.0856: real time 1.0906
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 56.0570: real time 56.3500
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.1469278E+01 (-0.1467743E+01)
number of electron 667.9999980 magnetization
augmentation part 19.9082389 magnetization
Broyden mixing:
rms(total) = 0.25927E+01 rms(broyden)= 0.25926E+01
rms(prec ) = 0.29233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13580.16751811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1446.72408302
PAW double counting = 40952.33244557 -40533.23941311
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3941.57496221
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.95122118 eV
energy without entropy = -283.95122118 energy(sigma->0) = -283.95122118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1480: real time 0.1503
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 54.3477: real time 54.6340
CHARGE: cpu time 1.0891: real time 1.0940
MIXING: cpu time 0.0046: real time 0.0046
LOOP: cpu time 55.5981: real time 55.8916
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.1092134E+02 (-0.2412755E+01)
number of electron 667.9999981 magnetization
augmentation part 21.8229700 magnetization
Broyden mixing:
rms(total) = 0.17722E+01 rms(broyden)= 0.17722E+01
rms(prec ) = 0.18434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
1.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13566.02213894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.04845106
PAW double counting = 45171.46267413 -44738.07323930
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3967.41977002
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -273.02987940 eV
energy without entropy = -273.02987940 energy(sigma->0) = -273.02987940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.4567: real time 0.4625
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 56.0944: real time 56.3859
CHARGE: cpu time 1.0857: real time 1.0906
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 57.6500: real time 57.9522
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.7789199E+00 (-0.8220182E+00)
number of electron 667.9999981 magnetization
augmentation part 22.0179868 magnetization
Broyden mixing:
rms(total) = 0.80580E+00 rms(broyden)= 0.80580E+00
rms(prec ) = 0.82533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
1.3243 1.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13583.92804273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1460.50891290
PAW double counting = 50263.12450259 -49824.75586095
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3959.17461496
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.25095949 eV
energy without entropy = -272.25095949 energy(sigma->0) = -272.25095949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1483: real time 0.1510
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 57.8224: real time 58.1193
CHARGE: cpu time 1.0887: real time 1.0936
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 59.0724: real time 59.3769
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.4090760E-01 (-0.1166179E+00)
number of electron 667.9999981 magnetization
augmentation part 21.8959215 magnetization
Broyden mixing:
rms(total) = 0.23034E+00 rms(broyden)= 0.23034E+00
rms(prec ) = 0.24100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.1493 1.7626 1.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13573.77335760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1460.77980717
PAW double counting = 52489.69601805 -52053.25194470
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3967.71653368
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.29186709 eV
energy without entropy = -272.29186709 energy(sigma->0) = -272.29186709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1545: real time 0.1597
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 54.3729: real time 54.6450
CHARGE: cpu time 1.0846: real time 1.0894
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 55.6253: real time 55.9075
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.1062401E-01 (-0.7675550E-02)
number of electron 667.9999981 magnetization
augmentation part 21.9307051 magnetization
Broyden mixing:
rms(total) = 0.70406E-01 rms(broyden)= 0.70405E-01
rms(prec ) = 0.75153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.0497 1.7776 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13566.08713271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.24054468
PAW double counting = 52854.32292885 -52418.03138245
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3975.72159313
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30249110 eV
energy without entropy = -272.30249110 energy(sigma->0) = -272.30249110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1500
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 53.7828: real time 54.0560
CHARGE: cpu time 1.0874: real time 1.0922
MIXING: cpu time 0.0058: real time 0.0058
LOOP: cpu time 55.0322: real time 55.3125
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.4700508E-02 (-0.1264797E-02)
number of electron 667.9999981 magnetization
augmentation part 21.9222990 magnetization
Broyden mixing:
rms(total) = 0.29330E-01 rms(broyden)= 0.29330E-01
rms(prec ) = 0.31846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.2199 1.8920 1.0403 1.0403 1.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13567.09344181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.49034435
PAW double counting = 52920.31832978 -52484.28174831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3974.71481929
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30719161 eV
energy without entropy = -272.30719161 energy(sigma->0) = -272.30719161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1477: real time 0.1521
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 54.3088: real time 54.6004
CHARGE: cpu time 1.0869: real time 1.0920
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 55.5570: real time 55.8583
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.1966801E-02 (-0.2260251E-03)
number of electron 667.9999981 magnetization
augmentation part 21.9247143 magnetization
Broyden mixing:
rms(total) = 0.10740E-01 rms(broyden)= 0.10740E-01
rms(prec ) = 0.11726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
2.4762 2.4762 1.0292 1.1519 1.2108 1.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13568.87505197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.67786559
PAW double counting = 52893.95376353 -52458.07464256
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3972.96523667
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30915841 eV
energy without entropy = -272.30915841 energy(sigma->0) = -272.30915841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1516
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 49.0866: real time 49.3462
CHARGE: cpu time 1.0860: real time 1.0909
MIXING: cpu time 0.0047: real time 0.0047
LOOP: cpu time 50.3339: real time 50.6022
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5266329E-03 (-0.4860443E-04)
number of electron 667.9999981 magnetization
augmentation part 21.9255221 magnetization
Broyden mixing:
rms(total) = 0.23582E-02 rms(broyden)= 0.23581E-02
rms(prec ) = 0.27202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
2.6890 2.3958 1.3915 1.3915 1.0735 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13569.50417892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.74560659
PAW double counting = 52869.14759587 -52433.37592707
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3972.29692519
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30968505 eV
energy without entropy = -272.30968505 energy(sigma->0) = -272.30968505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1536
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 53.1947: real time 53.4759
CHARGE: cpu time 1.0863: real time 1.0911
MIXING: cpu time 0.0047: real time 0.0048
LOOP: cpu time 54.4436: real time 54.7344
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.4379150E-04 (-0.4640205E-05)
number of electron 667.9999981 magnetization
augmentation part 21.9238362 magnetization
Broyden mixing:
rms(total) = 0.13716E-02 rms(broyden)= 0.13716E-02
rms(prec ) = 0.14925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
2.8083 2.0617 2.0617 1.2645 1.2645 0.9950 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13569.59843571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.75465401
PAW double counting = 52869.41156142 -52433.64921607
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3972.20243615
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30972884 eV
energy without entropy = -272.30972884 energy(sigma->0) = -272.30972884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1482: real time 0.1514
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 35.5736: real time 35.7620
LOOP: cpu time 35.7309: real time 35.9228
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.7584174E-05 (-0.6604390E-06)
number of electron 667.9999981 magnetization
augmentation part 21.9238362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1588.32145979
Ewald energy TEWEN = -35361.85726885
-Hartree energ DENC = -13569.65783469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1461.75940268
PAW double counting = 52872.37979329 -52436.60599972
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3972.15924163
atomic energy EATOM = 49145.50995273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.30973642 eV
energy without entropy = -272.30973642 energy(sigma->0) = -272.30973642
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -48.5764 2 -48.5764 3 -48.5764 4 -48.5764 5 -48.5764
6 -48.5764 7 -48.5718 8 -48.5718 9 -48.5764 10 -48.5764
11 -48.5718 12 -48.5718 13 -48.5718 14 -48.5718 15 -48.5718
16 -48.5718 17 -99.3207 18 -99.3281 19 -99.3281 20 -99.3281
21 -99.3281 22 -99.3281 23 -99.3281 24 -99.3207 25 -46.9151
26 -93.3620 27 -93.3620 28 -93.3620 29 -93.3620 30 -93.3620
31 -93.3620 32 -93.4568 33 -93.4568 34 -93.4557 35 -93.4557
36 -93.4568 37 -93.4568 38 -93.4568 39 -93.4568 40 -93.4568
41 -93.4568 42 -93.4557 43 -93.4557 44 -93.4557 45 -93.4557
46 -93.4568 47 -93.4568 48 -93.4568 49 -93.4568 50 -93.4557
51 -93.4557 52 -93.4568 53 -93.4568 54 -93.4568 55 -93.4568
56 -93.4568 57 -93.4568 58 -93.4568 59 -93.4568 60 -93.4557
61 -93.4557 62 -93.4568 63 -93.4568 64 -93.4557 65 -93.4557
66 -93.4568 67 -93.4568 68 -93.4587 69 -93.4587 70 -93.4587
71 -93.4587 72 -93.4587 73 -93.4587 74 -75.6978 75 -75.6978
76 -75.6978 77 -75.6978 78 -75.6978 79 -75.6978 80 -75.6998
E-fermi : 0.9345 XC(G=0): -8.4442 alpha+bet : -8.2721
val. band max: 0.7008428262 @ k = 0.0000 0.0000 0.0000
cond. band min: 1.7431347344 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0422919082
Fermi energy: 0.9344899297
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.2443 2.00000
3 -21.2443 2.00000
4 -18.8714 2.00000
5 -18.8666 2.00000
6 -18.8666 2.00000
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160 -4.5380 2.00000
161 -4.5240 2.00000
162 -4.5240 2.00000
163 -4.5240 2.00000
164 -3.2182 2.00000
165 -3.2182 2.00000
166 -3.2182 2.00000
167 -3.0456 2.00000
168 -2.8381 2.00000
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170 -2.8381 2.00000
171 -2.8367 2.00000
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176 -2.5496 2.00000
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179 -2.5081 2.00000
180 -2.5081 2.00000
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183 -2.4693 2.00000
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186 -2.3010 2.00000
187 -2.3010 2.00000
188 -2.1886 2.00000
189 -2.1886 2.00000
190 -2.1491 2.00000
191 -2.1456 2.00000
192 -2.1456 2.00000
193 -1.9905 2.00000
194 -1.9821 2.00000
195 -1.9821 2.00000
196 -1.9821 2.00000
197 -1.7225 2.00000
198 -1.7225 2.00000
199 -1.7225 2.00000
200 -1.6969 2.00000
201 -1.6969 2.00000
202 -1.6882 2.00000
203 -1.6882 2.00000
204 -1.6882 2.00000
205 -1.6796 2.00000
206 -1.6103 2.00000
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208 -1.6103 2.00000
209 -1.5677 2.00000
210 -1.5677 2.00000
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212 -1.5581 2.00000
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214 -1.5305 2.00000
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216 -1.5305 2.00000
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219 -1.4321 2.00000
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224 -1.2954 2.00000
225 -1.2954 2.00000
226 -1.2523 2.00000
227 -1.2523 2.00000
228 -1.2523 2.00000
229 -1.1672 2.00000
230 -1.1672 2.00000
231 -1.1672 2.00000
232 -1.0876 2.00000
233 -1.0876 2.00000
234 -1.0876 2.00000
235 -1.0680 2.00000
236 -1.0680 2.00000
237 -1.0619 2.00000
238 -1.0619 2.00000
239 -1.0619 2.00000
240 -1.0394 2.00000
241 -1.0394 2.00000
242 -1.0394 2.00000
243 -0.9886 2.00000
244 -0.9886 2.00000
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250 -0.7981 2.00000
251 -0.7968 2.00000
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253 -0.7968 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.0840: real time 1.0887
FORLOC: cpu time 0.0492: real time 0.0494
FORNL : cpu time 13.0012: real time 13.1063
STRESS: cpu time 55.5695: real time 55.8915
FORCOR: cpu time 0.1676: real time 0.1684
FORHAR: cpu time 0.0723: real time 0.0726
MIXING: cpu time 0.0048: real time 0.0048
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1588.32146 1588.32146 1588.32146
Ewald -11787.37594-11787.37594-11787.37594 0.00000 0.00000 0.00000
Hartree 4523.26590 4523.26589 4523.26590 0.00000 0.00000 0.00000
E(xc) -2719.86885 -2719.86889 -2719.86890 0.00003 0.00001 0.00002
Local -5933.08387 -5933.08297 -5933.08275 -0.00078 -0.00032 -0.00055
n-local 4168.26976 4168.73962 4169.11618 0.16755 0.23697 0.81666
augment 789.65256 789.65156 789.65131 0.00087 0.00035 0.00061
Kinetic 9337.56866 9338.82450 9339.71157 0.34539 0.64284 2.12670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.6787470 -31.6787470 -31.6787470 -0.0000000 -0.0000000 -0.0000000
in kB -20.8298445 -20.8298445 -20.8298445 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = -20.8298445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2436.65
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77609 2.18013 1.54158 -0.011021 -0.006363 -0.004499
11.32827 6.54038 4.62475 0.011021 0.006363 0.004499
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11.32827 10.90064 7.70791 0.000363 -0.000209 -0.000148
18.88046 15.26089 10.79108 -0.000363 0.000209 0.000148
11.32827 2.18013 1.54158 0.011021 -0.006363 -0.004499
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15.10437 4.36026 7.70791 0.000000 0.000419 -0.000148
22.65655 8.72051 10.79108 -0.000000 -0.000419 0.000148
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3.77609 2.18013 6.16633 0.045054 0.026012 -0.036786
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11.32827 2.18013 6.16633 -0.045054 0.026012 -0.036786
11.32827 6.54038 0.00000 -0.045054 -0.026012 0.036786
15.10437 8.72051 6.16633 -0.000000 0.000000 -0.000000
7.55218 4.36026 3.08317 -0.000000 0.000000 -0.000000
7.55218 2.09847 1.48384 -0.000000 -0.268625 -0.189946
7.55218 6.62204 4.68249 0.000000 0.268625 0.189946
5.59342 3.22936 4.68249 -0.232636 -0.134312 0.189946
9.51095 5.49115 1.48384 0.232636 0.134312 -0.189946
5.59342 5.49115 1.48384 -0.232636 0.134312 -0.189946
9.51095 3.22936 4.68249 0.232636 -0.134312 0.189946
11.32827 4.27860 7.65017 -0.001270 -0.006619 -0.006236
11.32827 8.80217 10.84882 0.001270 0.006619 0.006236
9.36951 5.40949 10.84882 -0.002248 -0.001298 0.001836
13.28704 7.67128 7.65017 0.002248 0.001298 -0.001836
9.36951 7.67128 7.65017 -0.006368 0.002210 -0.006236
13.28704 5.40949 10.84882 0.006368 -0.002210 0.006236
11.32827 8.63885 1.48384 -0.001270 -0.008086 -0.004162
11.32827 13.16242 4.68249 0.001270 0.008086 0.004162
9.36951 9.76974 4.68249 -0.006368 -0.005143 0.004162
13.28704 12.03153 1.48384 0.006368 0.005143 -0.004162
9.36951 12.03153 1.48384 -0.002248 0.001298 -0.001836
13.28704 9.76974 4.68249 0.002248 -0.001298 0.001836
15.10437 10.81898 7.65017 -0.000000 -0.002596 -0.001836
15.10437 15.34255 10.84882 0.000000 0.002596 0.001836
13.14560 11.94987 10.84882 -0.005098 -0.004410 0.006236
17.06313 14.21166 7.65017 0.005098 0.004410 -0.006236
13.14560 14.21166 7.65017 -0.005098 0.004410 -0.006236
17.06313 11.94987 10.84882 0.005098 -0.004410 0.006236
15.10437 2.09847 1.48384 -0.000000 -0.002596 -0.001836
15.10437 6.62204 4.68249 0.000000 0.002596 0.001836
13.14560 3.22936 4.68249 -0.007638 -0.002943 0.004162
17.06313 5.49115 1.48384 0.007638 0.002943 -0.004162
13.14560 5.49115 1.48384 -0.007638 0.002943 -0.004162
17.06313 3.22936 4.68249 0.007638 -0.002943 0.004162
18.88046 4.27860 7.65017 0.001270 -0.006619 -0.006236
18.88046 8.80217 10.84882 -0.001270 0.006619 0.006236
16.92169 5.40949 10.84882 -0.006368 -0.002210 0.006236
20.83922 7.67128 7.65017 0.006368 0.002210 -0.006236
16.92169 7.67128 7.65017 -0.002248 0.001298 -0.001836
20.83922 5.40949 10.84882 0.002248 -0.001298 0.001836
18.88046 8.63885 1.48384 0.001270 -0.008086 -0.004162
18.88046 13.16242 4.68249 -0.001270 0.008086 0.004162
16.92169 9.76974 4.68249 -0.002248 -0.001298 0.001836
20.83922 12.03153 1.48384 0.002248 0.001298 -0.001836
16.92169 12.03153 1.48384 -0.006368 0.005143 -0.004162
20.83922 9.76974 4.68249 0.006368 -0.005143 0.004162
22.65655 10.81898 7.65017 -0.000000 -0.001676 -0.001185
22.65655 15.34255 10.84882 0.000000 0.001676 0.001185
20.69779 11.94987 10.84882 -0.001452 -0.000838 0.001185
24.61531 14.21166 7.65017 0.001452 0.000838 -0.001185
20.69779 14.21166 7.65017 -0.001452 0.000838 -0.001185
24.61531 11.94987 10.84882 0.001452 -0.000838 0.001185
11.32827 6.54038 9.24950 -0.000000 0.000000 -0.000000
11.32827 10.90064 3.08317 -0.000000 0.000000 -0.000000
15.10437 13.08077 9.24950 -0.000000 0.000000 -0.000000
15.10437 4.36026 3.08317 -0.000000 0.000000 -0.000000
18.88046 6.54038 9.24950 -0.000000 0.000000 -0.000000
18.88046 10.90064 3.08317 -0.000000 0.000000 -0.000000
22.65655 13.08077 9.24950 -0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -272.3097364221 eV
energy without entropy= -272.3097364221 energy(sigma->0) = -272.30973642
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1588: real time 0.1595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0736: real time 0.0773
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.0764: real time 0.0766
ORTHCH: cpu time 6.4634: real time 6.4962
LOOP+: cpu time 795.3015: real time 799.5057
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.1457: real time 0.1467
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 53.7160: real time 53.9623
CHARGE: cpu time 1.0867: real time 1.0911
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 54.9610: real time 55.2127
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.1787528E+02 (-0.3635552E+02)
number of electron 667.9999902 magnetization
augmentation part 20.7510303 magnetization
free energy = -0.290185006268E+03 energy without entropy= -0.290184975990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.1474: real time 0.1546
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 50.8855: real time 51.1197
CHARGE: cpu time 1.0866: real time 1.0909
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 52.1321: real time 52.3779
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1460854E+02 (-0.3711746E+01)
number of electron 667.9999900 magnetization
augmentation part 22.0725771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
1.0814
free energy = -0.275576464400E+03 energy without entropy= -0.275576464400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1498
SETDIJ: cpu time 0.0093: real time 0.0094
EDDAV: cpu time 57.8056: real time 58.0732
CHARGE: cpu time 1.0885: real time 1.0928
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 59.0569: real time 59.3296
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.1897362E+01 (-0.5200086E+00)
number of electron 667.9999899 magnetization
augmentation part 21.9517682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
1.3638 1.3638
free energy = -0.273679102213E+03 energy without entropy= -0.273679102213E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.1476: real time 0.1541
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 57.7935: real time 58.0541
CHARGE: cpu time 1.0866: real time 1.0909
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 59.0407: real time 59.3121
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.2324353E+00 (-0.4984673E-01)
number of electron 667.9999899 magnetization
augmentation part 21.7975925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
1.1467 1.4798 2.2429
free energy = -0.273446666908E+03 energy without entropy= -0.273446666908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.1476: real time 0.1485
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 55.5058: real time 55.7607
CHARGE: cpu time 1.0879: real time 1.0922
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 56.7543: real time 57.0144
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.1930062E-01 (-0.1264057E-01)
number of electron 667.9999899 magnetization
augmentation part 21.8013667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
2.4421 1.0861 1.0861 1.5456
free energy = -0.273427366288E+03 energy without entropy= -0.273427366288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.1479: real time 0.1536
SETDIJ: cpu time 0.0094: real time 0.0095
EDDAV: cpu time 49.1743: real time 49.3989
CHARGE: cpu time 1.0863: real time 1.0907
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 50.4223: real time 50.6571
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.6703074E-03 (-0.1125242E-02)
number of electron 667.9999899 magnetization
augmentation part 21.7934567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
2.3923 1.6195 1.5043 1.0041 1.0041
free energy = -0.273428036596E+03 energy without entropy= -0.273428036596E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.1477: real time 0.1485
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 50.3372: real time 50.5676
CHARGE: cpu time 1.0869: real time 1.0912
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 51.5845: real time 51.8201
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.4358498E-04 (-0.1267261E-03)
number of electron 667.9999899 magnetization
augmentation part 21.7895064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.6655 2.0775 1.4132 1.0209 1.0209 0.9637
free energy = -0.273427993011E+03 energy without entropy= -0.273427993011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.1485: real time 0.1552
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 47.3994: real time 47.6148
CHARGE: cpu time 1.0861: real time 1.0905
MIXING: cpu time 0.0046: real time 0.0047
LOOP: cpu time 48.6471: real time 48.8737
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.5975265E-04 (-0.1379522E-04)
number of electron 667.9999899 magnetization
augmentation part 21.7929834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.5588 2.3429 1.5256 1.1065 1.1065 1.0773 1.0773
free energy = -0.273428052763E+03 energy without entropy= -0.273428052763E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.1474: real time 0.1483
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 48.1622: real time 48.3801
LOOP: cpu time 48.3184: real time 48.5374
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.6859271E-05 (-0.3398722E-05)
number of electron 667.9999899 magnetization
augmentation part 21.7929834 magnetization
free energy = -0.273428045904E+03 energy without entropy= -0.273428045904E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -48.0903 2 -48.0903 3 -48.0903 4 -48.0903 5 -48.0903
6 -48.0903 7 -48.0705 8 -48.0705 9 -48.0903 10 -48.0903
11 -48.0705 12 -48.0705 13 -48.0705 14 -48.0705 15 -48.0705
16 -48.0705 17 -98.8107 18 -98.8153 19 -98.8153 20 -98.8153
21 -98.8153 22 -98.8153 23 -98.8153 24 -98.8107 25 -46.5025
26 -93.0518 27 -93.0518 28 -93.0518 29 -93.0518 30 -93.0518
31 -93.0518 32 -93.0963 33 -93.0963 34 -93.0985 35 -93.0985
36 -93.0963 37 -93.0963 38 -93.0963 39 -93.0963 40 -93.0963
41 -93.0963 42 -93.0985 43 -93.0985 44 -93.0985 45 -93.0985
46 -93.0963 47 -93.0963 48 -93.0963 49 -93.0963 50 -93.0985
51 -93.0985 52 -93.0963 53 -93.0963 54 -93.0963 55 -93.0963
56 -93.0963 57 -93.0963 58 -93.0963 59 -93.0963 60 -93.0985
61 -93.0985 62 -93.0963 63 -93.0963 64 -93.0985 65 -93.0985
66 -93.0963 67 -93.0963 68 -93.0888 69 -93.0888 70 -93.0888
71 -93.0888 72 -93.0888 73 -93.0888 74 -75.2640 75 -75.2640
76 -75.2640 77 -75.2640 78 -75.2640 79 -75.2640 80 -75.2583
E-fermi : 1.5733 XC(G=0): -8.7129 alpha+bet : -8.7649
val. band max: 1.2704106166 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.3875978454 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.1171872288
Fermi energy: 1.5732511842
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8368 2.00000
3 -20.8368 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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total augmentation occupancy for first ion, spin component: 1
2.280 0.563 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.563 0.266 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.001 1.987 0.000 0.000 -0.006 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.001 0.000 1.987 0.000 0.000 -0.006 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.001 0.000 0.000 1.987 0.000 0.000 -0.006 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 -0.006 0.000 0.000 0.010 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.006 0.000 0.000 0.010 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.006 0.000 0.000 0.010 -0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.006 0.000 -0.000 0.001 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.005 -0.000 0.000 0.001
-0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.007 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.005 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 -0.000 0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.0890: real time 1.0932
FORLOC: cpu time 0.0493: real time 0.0495
FORNL : cpu time 13.0177: real time 13.1183
STRESS: cpu time 55.4569: real time 55.7551
FORCOR: cpu time 0.1676: real time 0.1682
FORHAR: cpu time 0.0723: real time 0.0726
MIXING: cpu time 0.0045: real time 0.0045
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1682.93999 1682.93999 1682.93999
Ewald -12012.71799-12012.71799-12012.71799 0.00000 0.00000 0.00000
Hartree 4412.17012 4412.17012 4412.17012 0.00000 0.00000 0.00000
E(xc) -2725.74736 -2725.74740 -2725.74740 0.00003 0.00001 0.00002
Local -5705.69210 -5705.69123 -5705.69102 -0.00076 -0.00031 -0.00053
n-local 4189.77579 4190.27587 4190.70011 0.19915 0.24964 0.87941
augment 789.14634 789.14551 789.14531 0.00072 0.00029 0.00051
Kinetic 9362.52538 9363.86466 9364.83511 0.38511 0.68752 2.28331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9086909 -5.9086909 -5.9086909 -0.0000000 0.0000000 -0.0000000
in kB -4.1166081 -4.1166081 -4.1166081 -0.0000000 0.0000000 -0.0000000
external PRESSURE = -4.1166081 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2299.65
direct lattice vectors reciprocal lattice vectors
14.815822750 -0.000000000 -0.000000000 0.067495408 -0.038968492 -0.027554885
7.407911380 12.830878876 -0.000000000 0.000000000 0.077936984 -0.027554885
7.407911380 4.276959625 12.097068620 0.000000000 0.000000000 0.082664655
length of vectors
14.815822750 14.815822750 14.815822753 0.082664655 0.082664655 0.082664655
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.176E+02 -.102E+02 -.718E+01 0.175E+02 0.101E+02 0.716E+01 0.220E-01 0.127E-01 0.897E-02 0.145E-02 0.838E-03 0.593E-03
0.176E+02 0.102E+02 0.718E+01 -.175E+02 -.101E+02 -.716E+01 -.220E-01 -.127E-01 -.897E-02 -.145E-02 -.838E-03 -.593E-03
0.857E-09 -.729E-08 0.215E+02 -.352E-07 -.118E-07 -.215E+02 -.713E-11 -.759E-18 -.269E-01 0.178E-07 0.103E-07 -.178E-02
-.859E-09 0.729E-08 -.215E+02 0.352E-07 0.118E-07 0.215E+02 0.713E-11 0.786E-18 0.269E-01 -.178E-07 -.103E-07 0.178E-02
0.307E-09 0.203E+02 -.718E+01 -.352E-07 -.203E+02 0.716E+01 -.713E-11 -.254E-01 0.897E-02 0.178E-07 -.168E-02 0.593E-03
-.309E-09 -.203E+02 0.718E+01 0.352E-07 0.203E+02 -.716E+01 0.713E-11 0.254E-01 -.897E-02 -.178E-07 0.168E-02 -.593E-03
-.114E+01 0.659E+00 0.466E+00 0.113E+01 -.655E+00 -.463E+00 0.327E-02 -.189E-02 -.133E-02 0.790E-03 -.456E-03 -.323E-03
0.114E+01 -.659E+00 -.466E+00 -.113E+01 0.655E+00 0.463E+00 -.327E-02 0.189E-02 0.133E-02 -.790E-03 0.456E-03 0.323E-03
0.176E+02 -.102E+02 -.718E+01 -.175E+02 0.101E+02 0.716E+01 -.220E-01 0.127E-01 0.897E-02 -.145E-02 0.838E-03 0.593E-03
-.176E+02 0.102E+02 0.718E+01 0.175E+02 -.101E+02 -.716E+01 0.220E-01 -.127E-01 -.897E-02 0.145E-02 -.838E-03 -.593E-03
-.591E-08 -.132E+01 0.466E+00 -.235E-07 0.131E+01 -.463E+00 0.106E-11 0.377E-02 -.133E-02 -.407E-08 0.912E-03 -.323E-03
0.590E-08 0.132E+01 -.466E+00 0.235E-07 -.131E+01 0.463E+00 -.106E-11 -.377E-02 0.133E-02 0.407E-08 -.912E-03 0.323E-03
-.579E-08 -.781E-08 -.140E+01 -.235E-07 -.850E-08 0.139E+01 0.106E-11 0.983E-19 0.400E-02 -.407E-08 -.235E-08 0.968E-03
0.579E-08 0.782E-08 0.140E+01 0.235E-07 0.850E-08 -.139E+01 -.106E-11 -.108E-18 -.400E-02 0.407E-08 0.236E-08 -.968E-03
0.114E+01 0.659E+00 0.466E+00 -.113E+01 -.655E+00 -.463E+00 -.327E-02 -.189E-02 -.133E-02 -.790E-03 -.456E-03 -.323E-03
-.114E+01 -.659E+00 -.466E+00 0.113E+01 0.655E+00 0.463E+00 0.327E-02 0.189E-02 0.133E-02 0.790E-03 0.456E-03 0.323E-03
-.712E-07 -.424E-07 0.176E-08 -.777E-08 -.316E-08 0.406E-08 0.542E-19 0.122E-18 0.298E-18 -.794E-09 -.462E-09 -.342E-09
-.131E+02 -.755E+01 0.107E+02 0.130E+02 0.749E+01 -.106E+02 0.582E-01 0.336E-01 -.475E-01 0.274E-02 0.158E-02 -.224E-02
-.131E+02 0.755E+01 -.107E+02 0.130E+02 -.749E+01 0.106E+02 0.582E-01 -.336E-01 0.475E-01 0.274E-02 -.158E-02 0.224E-02
-.178E-06 0.151E+02 0.107E+02 -.108E-07 -.150E+02 -.106E+02 -.378E-10 -.672E-01 -.475E-01 -.356E-07 -.316E-02 -.224E-02
0.178E-06 -.151E+02 -.107E+02 0.108E-07 0.150E+02 0.106E+02 0.378E-10 0.672E-01 0.475E-01 0.356E-07 0.316E-02 0.224E-02
0.131E+02 -.755E+01 0.107E+02 -.130E+02 0.749E+01 -.106E+02 -.582E-01 0.336E-01 -.475E-01 -.274E-02 0.158E-02 -.224E-02
0.131E+02 0.755E+01 -.107E+02 -.130E+02 -.749E+01 0.106E+02 -.582E-01 -.336E-01 0.475E-01 -.274E-02 -.158E-02 0.224E-02
0.712E-07 0.424E-07 -.179E-08 0.777E-08 0.316E-08 -.406E-08 0.000E+00 -.217E-18 -.325E-18 0.799E-09 0.461E-09 0.343E-09
0.109E-11 0.155E-11 0.124E-12 -.472E-13 -.145E-13 0.419E-13 -.827E-24 -.165E-23 0.000E+00 -.267E-11 -.222E-12 -.145E-11
0.259E-05 -.107E+03 -.754E+02 0.608E-07 0.108E+03 0.764E+02 -.775E-09 -.138E+01 -.974E+00 0.992E-07 0.282E-02 0.200E-02
-.259E-05 0.107E+03 0.754E+02 -.608E-07 -.108E+03 -.764E+02 0.775E-09 0.138E+01 0.974E+00 -.992E-07 -.282E-02 -.200E-02
-.923E+02 -.533E+02 0.754E+02 0.936E+02 0.540E+02 -.764E+02 -.119E+01 -.689E+00 0.974E+00 0.245E-02 0.141E-02 -.200E-02
0.923E+02 0.533E+02 -.754E+02 -.936E+02 -.540E+02 0.764E+02 0.119E+01 0.689E+00 -.974E+00 -.245E-02 -.141E-02 0.200E-02
-.923E+02 0.533E+02 -.754E+02 0.936E+02 -.540E+02 0.764E+02 -.119E+01 0.689E+00 -.974E+00 0.245E-02 -.141E-02 0.200E-02
0.923E+02 -.533E+02 0.754E+02 -.936E+02 0.540E+02 -.764E+02 0.119E+01 -.689E+00 0.974E+00 -.245E-02 0.141E-02 -.200E-02
0.488E+01 -.596E+02 -.362E+02 -.488E+01 0.603E+02 0.366E+02 0.573E-02 -.434E+00 -.300E+00 -.914E-03 0.162E-02 0.233E-04
-.488E+01 0.596E+02 0.362E+02 0.488E+01 -.603E+02 -.366E+02 -.573E-02 0.434E+00 0.300E+00 0.914E-03 -.162E-02 -.233E-04
-.519E+02 -.299E+02 0.423E+02 0.524E+02 0.303E+02 -.428E+02 -.378E+00 -.218E+00 0.308E+00 0.115E-02 0.664E-03 -.939E-03
0.519E+02 0.299E+02 -.423E+02 -.524E+02 -.303E+02 0.428E+02 0.378E+00 0.218E+00 -.308E+00 -.115E-02 -.664E-03 0.939E-03
-.492E+02 0.340E+02 -.362E+02 0.497E+02 -.344E+02 0.366E+02 -.373E+00 0.222E+00 -.300E+00 0.942E-03 -.160E-02 0.233E-04
0.492E+02 -.340E+02 0.362E+02 -.497E+02 0.344E+02 -.366E+02 0.373E+00 -.222E+00 0.300E+00 -.942E-03 0.160E-02 -.233E-04
0.488E+01 -.540E+02 -.442E+02 -.488E+01 0.546E+02 0.446E+02 0.573E-02 -.428E+00 -.310E+00 -.914E-03 0.560E-03 0.152E-02
-.488E+01 0.540E+02 0.442E+02 0.488E+01 -.546E+02 -.446E+02 -.573E-02 0.428E+00 0.310E+00 0.914E-03 -.560E-03 -.152E-02
-.492E+02 -.228E+02 0.442E+02 0.497E+02 0.231E+02 -.446E+02 -.373E+00 -.209E+00 0.310E+00 0.942E-03 -.511E-03 -.152E-02
0.492E+02 0.228E+02 -.442E+02 -.497E+02 -.231E+02 0.446E+02 0.373E+00 0.209E+00 -.310E+00 -.942E-03 0.511E-03 0.152E-02
-.519E+02 0.299E+02 -.423E+02 0.524E+02 -.303E+02 0.428E+02 -.378E+00 0.218E+00 -.308E+00 0.115E-02 -.664E-03 0.939E-03
0.519E+02 -.299E+02 0.423E+02 -.524E+02 0.303E+02 -.428E+02 0.378E+00 -.218E+00 0.308E+00 -.115E-02 0.664E-03 -.939E-03
0.110E-05 -.599E+02 -.423E+02 0.359E-07 0.605E+02 0.428E+02 -.245E-09 -.436E+00 -.308E+00 -.196E-08 0.133E-02 0.939E-03
-.110E-05 0.599E+02 0.423E+02 -.359E-07 -.605E+02 -.428E+02 0.245E-09 0.436E+00 0.308E+00 0.196E-08 -.133E-02 -.939E-03
-.541E+02 -.256E+02 0.362E+02 0.546E+02 0.259E+02 -.366E+02 -.379E+00 -.212E+00 0.300E+00 0.186E-02 0.165E-04 -.233E-04
0.541E+02 0.256E+02 -.362E+02 -.546E+02 -.259E+02 0.366E+02 0.379E+00 0.212E+00 -.300E+00 -.186E-02 -.165E-04 0.233E-04
-.541E+02 0.256E+02 -.362E+02 0.546E+02 -.259E+02 0.366E+02 -.379E+00 0.212E+00 -.300E+00 0.186E-02 -.165E-04 0.233E-04
0.541E+02 -.256E+02 0.362E+02 -.546E+02 0.259E+02 -.366E+02 0.379E+00 -.212E+00 0.300E+00 -.186E-02 0.165E-04 -.233E-04
0.111E-05 -.599E+02 -.423E+02 0.291E-07 0.605E+02 0.428E+02 -.245E-09 -.436E+00 -.308E+00 -.318E-08 0.133E-02 0.939E-03
-.111E-05 0.599E+02 0.423E+02 -.291E-07 -.605E+02 -.428E+02 0.245E-09 0.436E+00 0.308E+00 0.319E-08 -.133E-02 -.939E-03
-.443E+02 -.312E+02 0.442E+02 0.449E+02 0.315E+02 -.446E+02 -.368E+00 -.219E+00 0.310E+00 0.285E-04 0.107E-02 -.152E-02
0.443E+02 0.312E+02 -.442E+02 -.449E+02 -.315E+02 0.446E+02 0.368E+00 0.219E+00 -.310E+00 -.285E-04 -.107E-02 0.152E-02
-.443E+02 0.312E+02 -.442E+02 0.449E+02 -.315E+02 0.446E+02 -.368E+00 0.219E+00 -.310E+00 0.285E-04 -.107E-02 0.152E-02
0.443E+02 -.312E+02 0.442E+02 -.449E+02 0.315E+02 -.446E+02 0.368E+00 -.219E+00 0.310E+00 -.285E-04 0.107E-02 -.152E-02
-.488E+01 -.596E+02 -.362E+02 0.488E+01 0.603E+02 0.366E+02 -.573E-02 -.434E+00 -.300E+00 0.914E-03 0.162E-02 0.233E-04
0.488E+01 0.596E+02 0.362E+02 -.488E+01 -.603E+02 -.366E+02 0.573E-02 0.434E+00 0.300E+00 -.914E-03 -.162E-02 -.233E-04
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0.492E+02 0.340E+02 -.362E+02 -.497E+02 -.344E+02 0.366E+02 0.373E+00 0.222E+00 -.300E+00 -.942E-03 -.160E-02 0.233E-04
-.519E+02 0.299E+02 -.423E+02 0.524E+02 -.303E+02 0.428E+02 -.378E+00 0.218E+00 -.308E+00 0.115E-02 -.664E-03 0.939E-03
0.519E+02 -.299E+02 0.423E+02 -.524E+02 0.303E+02 -.428E+02 0.378E+00 -.218E+00 0.308E+00 -.115E-02 0.664E-03 -.939E-03
-.488E+01 -.540E+02 -.442E+02 0.488E+01 0.546E+02 0.446E+02 -.573E-02 -.428E+00 -.310E+00 0.914E-03 0.560E-03 0.152E-02
0.488E+01 0.540E+02 0.442E+02 -.488E+01 -.546E+02 -.446E+02 0.573E-02 0.428E+00 0.310E+00 -.914E-03 -.560E-03 -.152E-02
-.519E+02 -.299E+02 0.423E+02 0.524E+02 0.303E+02 -.428E+02 -.378E+00 -.218E+00 0.308E+00 0.115E-02 0.664E-03 -.939E-03
0.519E+02 0.299E+02 -.423E+02 -.524E+02 -.303E+02 0.428E+02 0.378E+00 0.218E+00 -.308E+00 -.115E-02 -.664E-03 0.939E-03
-.492E+02 0.228E+02 -.442E+02 0.497E+02 -.231E+02 0.446E+02 -.373E+00 0.209E+00 -.310E+00 0.942E-03 0.511E-03 0.152E-02
0.492E+02 -.228E+02 0.442E+02 -.497E+02 0.231E+02 -.446E+02 0.373E+00 -.209E+00 0.310E+00 -.942E-03 -.511E-03 -.152E-02
0.108E-05 -.562E+02 -.397E+02 0.304E-07 0.568E+02 0.402E+02 -.246E-09 -.438E+00 -.309E+00 -.433E-08 0.513E-03 0.362E-03
-.108E-05 0.562E+02 0.397E+02 -.304E-07 -.568E+02 -.402E+02 0.246E-09 0.438E+00 0.309E+00 0.433E-08 -.513E-03 -.362E-03
-.487E+02 -.281E+02 0.397E+02 0.492E+02 0.284E+02 -.402E+02 -.379E+00 -.219E+00 0.309E+00 0.444E-03 0.256E-03 -.362E-03
0.487E+02 0.281E+02 -.397E+02 -.492E+02 -.284E+02 0.402E+02 0.379E+00 0.219E+00 -.309E+00 -.444E-03 -.256E-03 0.362E-03
-.487E+02 0.281E+02 -.397E+02 0.492E+02 -.284E+02 0.402E+02 -.379E+00 0.219E+00 -.309E+00 0.444E-03 -.256E-03 0.362E-03
0.487E+02 -.281E+02 0.397E+02 -.492E+02 0.284E+02 -.402E+02 0.379E+00 -.219E+00 0.309E+00 -.444E-03 0.256E-03 -.362E-03
0.205E-11 0.968E-13 0.142E-11 0.150E-13 0.103E-13 -.257E-13 -.376E-22 -.157E-22 0.438E-22 0.165E-11 -.109E-11 0.458E-11
0.923E-12 0.104E-11 -.801E-12 -.375E-13 0.807E-14 -.310E-13 0.662E-22 -.835E-22 -.122E-21 0.886E-12 0.230E-11 -.411E-11
0.370E-11 -.122E-11 0.133E-11 -.590E-13 -.522E-13 -.410E-13 -.579E-23 0.860E-22 0.331E-22 0.247E-12 -.565E-13 0.192E-11
0.979E-11 0.645E-11 -.647E-11 -.254E-13 -.839E-14 -.116E-12 -.827E-23 0.142E-21 -.165E-22 0.420E-11 -.483E-13 -.150E-11
0.542E-11 -.463E-12 0.684E-12 -.112E-13 -.276E-13 0.874E-14 -.323E-22 -.653E-22 0.132E-22 -.177E-11 -.108E-11 -.427E-12
0.190E-11 0.596E-11 -.105E-10 -.479E-13 -.116E-12 0.333E-13 0.000E+00 -.645E-22 -.463E-22 -.976E-12 -.241E-11 -.209E-11
0.104E-10 0.115E-10 0.290E-11 0.424E-13 -.635E-13 -.114E-12 -.165E-23 -.165E-23 0.331E-23 -.526E-12 0.281E-11 0.364E-11
-----------------------------------------------------------------------------------------------
0.708E-10 0.838E-10 0.939E-10 0.114E-13 0.198E-12 -.939E-13 0.444E-15 -.278E-15 0.111E-15 0.753E-12 -.737E-12 0.683E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.70343 2.13818 1.51192 -0.021061 -0.012160 -0.008598
11.11239 6.41574 4.53661 0.021061 0.012160 0.008598
7.40791 4.27696 7.56131 0.000000 0.000000 0.025795
14.81582 8.55392 10.58430 -0.000000 0.000000 -0.025795
7.40791 8.55452 1.51192 0.000000 0.024319 -0.008598
14.81582 12.83028 4.53661 -0.000000 -0.024319 0.008598
11.11188 10.69239 7.56066 -0.002219 0.001281 0.000906
18.51976 14.96937 10.58494 0.002219 -0.001281 -0.000906
11.11239 2.13818 1.51192 0.021061 -0.012160 -0.008598
18.51926 6.41574 4.53661 -0.021061 0.012160 0.008598
14.81582 4.27698 7.56066 -0.000000 -0.002562 0.000906
22.22373 8.55390 10.58494 0.000000 0.002562 -0.000906
14.81582 8.55392 1.51215 -0.000000 0.000000 -0.002717
22.22373 12.83088 4.53638 0.000000 0.000000 0.002717
18.51976 10.69239 7.56066 0.002219 0.001281 0.000906
25.92771 14.96937 10.58494 -0.002219 -0.001281 -0.000906
22.22373 4.27696 12.09707 0.000000 0.000000 0.000000
3.70609 2.13971 6.04679 -0.035420 -0.020450 0.028920
3.70609 6.41421 0.00174 -0.035420 0.020450 -0.028920
7.40791 8.55146 6.04679 0.000000 0.040899 0.028920
7.40791 0.00246 0.00174 -0.000000 -0.040899 -0.028920
11.10974 2.13971 6.04679 0.035420 -0.020450 0.028920
11.10974 6.41421 0.00174 0.035420 0.020450 -0.028920
14.81582 8.55392 6.04853 0.000000 0.000000 0.000000
7.40791 4.27696 3.02427 0.000000 0.000000 0.000000
7.40791 2.04567 1.44651 0.000000 0.072474 0.051247
7.40791 6.50825 4.60203 -0.000000 -0.072474 -0.051247
5.47556 3.16131 4.60203 0.062764 0.036237 -0.051247
9.34027 5.39260 1.44651 -0.062764 -0.036237 0.051247
5.47556 5.39260 1.44651 0.062764 -0.036237 0.051247
9.34027 3.16131 4.60203 -0.062764 0.036237 -0.051247
11.11181 4.19655 7.50373 -0.000386 0.191042 0.134614
11.11193 8.63433 10.64187 0.000386 -0.191042 -0.134614
9.19042 5.30609 10.64166 0.162414 0.093770 -0.132611
13.03332 7.52479 7.50394 -0.162414 -0.093770 0.132611
9.19022 7.52483 7.50373 0.165254 -0.095855 0.134614
13.03351 5.30605 10.64187 -0.165254 0.095855 -0.134614
11.11181 8.47344 1.45530 -0.000386 0.190596 0.135244
11.11193 12.91136 4.59324 0.000386 -0.190596 -0.135244
9.19022 9.58287 4.59324 0.165254 0.094963 -0.135244
13.03351 11.80193 1.45530 -0.165254 -0.094963 0.135244
9.19042 11.80175 1.45541 0.162414 -0.093770 0.132611
13.03332 9.58305 4.59313 -0.162414 0.093770 -0.132611
14.81582 10.61218 7.50394 0.000000 0.187540 0.132611
14.81582 15.04958 10.64166 -0.000000 -0.187540 -0.132611
12.89424 11.72138 10.64187 0.165640 0.095186 -0.134614
16.73741 13.94038 7.50373 -0.165640 -0.095186 0.134614
12.89424 13.94038 7.50373 0.165640 -0.095186 0.134614
16.73741 11.72138 10.64187 -0.165640 0.095186 -0.134614
14.81582 2.05826 1.45541 0.000000 0.187540 0.132611
14.81582 6.49566 4.59313 -0.000000 -0.187540 -0.132611
12.89412 3.16753 4.59324 0.164867 0.095632 -0.135244
16.73753 5.38639 1.45530 -0.164867 -0.095632 0.135244
12.89412 5.38639 1.45530 0.164867 -0.095632 0.135244
16.73753 3.16753 4.59324 -0.164867 0.095632 -0.135244
18.51984 4.19655 7.50373 0.000386 0.191042 0.134614
18.51972 8.63433 10.64187 -0.000386 -0.191042 -0.134614
16.59813 5.30605 10.64187 0.165254 0.095855 -0.134614
20.44143 7.52483 7.50373 -0.165254 -0.095855 0.134614
16.59833 7.52479 7.50394 0.162414 -0.093770 0.132611
20.44123 5.30609 10.64166 -0.162414 0.093770 -0.132611
18.51984 8.47344 1.45530 0.000386 0.190596 0.135244
18.51972 12.91136 4.59324 -0.000386 -0.190596 -0.135244
16.59833 9.58305 4.59313 0.162414 0.093770 -0.132611
20.44123 11.80175 1.45541 -0.162414 -0.093770 0.132611
16.59813 11.80193 1.45530 0.165254 -0.094963 0.135244
20.44143 9.58287 4.59324 -0.165254 0.094963 -0.135244
22.22373 10.61222 7.50397 0.000000 0.177179 0.125284
22.22373 15.04954 10.64163 -0.000000 -0.177179 -0.125284
20.30232 11.72155 10.64163 0.153441 0.088589 -0.125284
24.14515 13.94021 7.50397 -0.153441 -0.088589 0.125284
20.30232 13.94021 7.50397 0.153441 -0.088589 0.125284
24.14515 11.72155 10.64163 -0.153441 0.088589 -0.125284
11.11187 6.41544 9.07280 0.000000 0.000000 0.000000
11.11187 10.69240 3.02427 0.000000 0.000000 0.000000
14.81582 12.83088 9.07280 0.000000 0.000000 0.000000
14.81582 4.27696 3.02427 0.000000 0.000000 0.000000
18.51978 6.41544 9.07280 0.000000 0.000000 0.000000
18.51978 10.69240 3.02427 0.000000 0.000000 0.000000
22.22373 12.83088 9.07280 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.4280459040 eV
energy without entropy= -273.4280459040 energy(sigma->0) = -273.42804590
d Force = 0.1002995E-01[-0.120E-01, 0.321E-01] d Energy = 0.1118309E+01-0.111E+01
d Force =-0.1243190E+02[-0.130E+02,-0.118E+02] d Ewald = 0.6760210E+03-0.688E+03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1576: real time 0.1583
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.118309 1 .order -1.087293 -1.848190 -0.326397
(g-gl).g = 0.185E+01 g.g = 0.185E+01 gl.gl = 0.000E+00
g(Force) = 0.327E-01 g(Stress)= 0.182E+01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.18729 (harmonic = 1.21448) maximal distance =0.01538628
next E = -273.458815 (d E = -1.14908)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0735: real time 0.0752
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.0745: real time 0.0747
ORTHCH: cpu time 6.4757: real time 6.5093
LOOP+: cpu time 557.7312: real time 560.3954
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.1454: real time 0.1464
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 54.3020: real time 54.5610
CHARGE: cpu time 1.0859: real time 1.0903
MIXING: cpu time 0.0041: real time 0.0042
LOOP: cpu time 55.5464: real time 55.8109
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.6183856E+00 (-0.1302511E+01)
number of electron 667.9999971 magnetization
augmentation part 21.5929364 magnetization
free energy = -0.274046438379E+03 energy without entropy= -0.274046438379E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.1469: real time 0.1545
SETDIJ: cpu time 0.0095: real time 0.0095
EDDAV: cpu time 46.1305: real time 46.5464
CHARGE: cpu time 1.0875: real time 1.0964
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 47.3784: real time 47.8108
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.5094277E+00 (-0.1218348E+00)
number of electron 667.9999971 magnetization
augmentation part 21.7979472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.1075
free energy = -0.273537010683E+03 energy without entropy= -0.273537010683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.1482: real time 0.1499
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 55.3247: real time 55.8257
CHARGE: cpu time 1.0858: real time 1.0940
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 56.5713: real time 57.0822
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.7010148E-01 (-0.2055943E-01)
number of electron 667.9999971 magnetization
augmentation part 21.7964949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
1.3328 1.3328
free energy = -0.273466909207E+03 energy without entropy= -0.273466909207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1545
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 58.7191: real time 59.2736
CHARGE: cpu time 1.0892: real time 1.0979
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 59.9693: real time 60.5391
eigenvalue-minimisations : 5504
total energy-change (2. order) : 0.7150470E-02 (-0.1482795E-02)
number of electron 667.9999971 magnetization
augmentation part 21.7662265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
2.3125 1.2971 1.2971
free energy = -0.273459758737E+03 energy without entropy= -0.273459758737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.1492: real time 0.1550
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 57.6370: real time 58.1735
CHARGE: cpu time 1.0859: real time 1.0945
MIXING: cpu time 0.0044: real time 0.0045
LOOP: cpu time 58.8849: real time 59.4359
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.8407669E-03 (-0.6449360E-03)
number of electron 667.9999971 magnetization
augmentation part 21.7664631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.5718 1.6087 1.0650 1.0650
free energy = -0.273458917970E+03 energy without entropy= -0.273458917970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1493
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 49.0226: real time 49.4894
CHARGE: cpu time 1.0856: real time 1.0942
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 50.2690: real time 50.7460
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.7554415E-04 (-0.7191057E-04)
number of electron 667.9999971 magnetization
augmentation part 21.7648926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
2.3869 1.0175 1.0175 1.7556 1.5870
free energy = -0.273458993514E+03 energy without entropy= -0.273458993514E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.1472: real time 0.1539
SETDIJ: cpu time 0.0093: real time 0.0093
EDDAV: cpu time 51.8410: real time 52.3155
CHARGE: cpu time 1.0865: real time 1.0953
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 53.0884: real time 53.5786
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1753183E-04 (-0.5547257E-05)
number of electron 667.9999971 magnetization
augmentation part 21.7645304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
2.6013 2.0839 1.6149 1.1121 1.1121 0.8666
free energy = -0.273458975982E+03 energy without entropy= -0.273458975982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.1479: real time 0.1490
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 34.8608: real time 35.1858
LOOP: cpu time 35.0176: real time 35.3438
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.4557420E-05 (-0.6395012E-06)
number of electron 667.9999971 magnetization
augmentation part 21.7645304 magnetization
free energy = -0.273458980540E+03 energy without entropy= -0.273458980540E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
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6 -47.9960 7 -47.9731 8 -47.9731 9 -47.9960 10 -47.9960
11 -47.9731 12 -47.9731 13 -47.9731 14 -47.9731 15 -47.9731
16 -47.9731 17 -98.7116 18 -98.7159 19 -98.7159 20 -98.7159
21 -98.7159 22 -98.7159 23 -98.7159 24 -98.7116 25 -46.4230
26 -92.9909 27 -92.9909 28 -92.9909 29 -92.9909 30 -92.9909
31 -92.9909 32 -93.0255 33 -93.0255 34 -93.0283 35 -93.0283
36 -93.0255 37 -93.0255 38 -93.0255 39 -93.0255 40 -93.0255
41 -93.0255 42 -93.0283 43 -93.0283 44 -93.0283 45 -93.0283
46 -93.0255 47 -93.0255 48 -93.0255 49 -93.0255 50 -93.0283
51 -93.0283 52 -93.0255 53 -93.0255 54 -93.0255 55 -93.0255
56 -93.0255 57 -93.0255 58 -93.0255 59 -93.0255 60 -93.0283
61 -93.0283 62 -93.0255 63 -93.0255 64 -93.0283 65 -93.0283
66 -93.0255 67 -93.0255 68 -93.0161 69 -93.0161 70 -93.0161
71 -93.0161 72 -93.0161 73 -93.0161 74 -75.1812 75 -75.1812
76 -75.1812 77 -75.1812 78 -75.1812 79 -75.1812 80 -75.1740
E-fermi : 1.6844 XC(G=0): -8.7645 alpha+bet : -8.8615
val. band max: 1.3820704911 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5140869997 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.1320165086
Fermi energy: 1.6844385514
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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CHARGE: cpu time 1.0853: real time 1.0930
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STRESS: cpu time 55.2420: real time 55.7549
FORCOR: cpu time 0.1688: real time 0.1700
FORHAR: cpu time 0.0721: real time 0.0724
MIXING: cpu time 0.0043: real time 0.0044
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1701.49088 1701.49088 1701.49088
Ewald -12055.85944-12055.85944-12055.85944 0.00000 0.00000 0.00000
Hartree 4391.32367 4391.32367 4391.32367 0.00000 0.00000 0.00000
E(xc) -2726.92462 -2726.92465 -2726.92466 0.00003 0.00001 0.00002
Local -5663.16412 -5663.16327 -5663.16306 -0.00074 -0.00030 -0.00053
n-local 4194.27709 4194.78315 4195.21938 0.20701 0.25249 0.89360
augment 789.01422 789.01340 789.01319 0.00071 0.00029 0.00050
Kinetic 9367.74122 9369.09851 9370.08712 0.39396 0.69700 2.31699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3839221 -0.3839221 -0.3839221 -0.0000000 -0.0000000 -0.0000000
in kB -0.2704285 -0.2704285 -0.2704285 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = -0.2704285 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2274.58
direct lattice vectors reciprocal lattice vectors
14.761781576 -0.000000000 -0.000000000 0.067742501 -0.039111151 -0.027655760
7.380890793 12.784077847 -0.000000000 0.000000000 0.078222302 -0.027655760
7.380890793 4.261359282 12.052944186 0.000000000 0.000000000 0.082967280
length of vectors
14.761781576 14.761781576 14.761781579 0.082967280 0.082967280 0.082967280
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.178E+02 -.103E+02 -.728E+01 0.178E+02 0.103E+02 0.726E+01 0.252E-01 0.146E-01 0.103E-01 0.569E-03 0.329E-03 0.232E-03
0.178E+02 0.103E+02 0.728E+01 -.178E+02 -.103E+02 -.726E+01 -.252E-01 -.146E-01 -.103E-01 -.569E-03 -.329E-03 -.232E-03
0.471E-08 -.511E-08 0.218E+02 -.354E-07 -.118E-07 -.218E+02 -.815E-11 -.244E-18 -.309E-01 -.640E-09 -.374E-09 -.697E-03
-.471E-08 0.511E-08 -.218E+02 0.354E-07 0.118E-07 0.218E+02 0.815E-11 0.271E-18 0.309E-01 0.642E-09 0.375E-09 0.697E-03
0.341E-08 0.206E+02 -.728E+01 -.354E-07 -.205E+02 0.726E+01 -.815E-11 -.291E-01 0.103E-01 -.642E-09 -.657E-03 0.232E-03
-.341E-08 -.206E+02 0.728E+01 0.354E-07 0.205E+02 -.726E+01 0.815E-11 0.291E-01 -.103E-01 0.643E-09 0.657E-03 -.232E-03
-.113E+01 0.652E+00 0.461E+00 0.112E+01 -.647E+00 -.458E+00 0.411E-02 -.237E-02 -.168E-02 0.291E-03 -.168E-03 -.119E-03
0.113E+01 -.652E+00 -.461E+00 -.112E+01 0.647E+00 0.458E+00 -.411E-02 0.237E-02 0.168E-02 -.291E-03 0.168E-03 0.119E-03
0.178E+02 -.103E+02 -.728E+01 -.178E+02 0.103E+02 0.726E+01 -.252E-01 0.146E-01 0.103E-01 -.569E-03 0.329E-03 0.232E-03
-.178E+02 0.103E+02 0.728E+01 0.178E+02 -.103E+02 -.726E+01 0.252E-01 -.146E-01 -.103E-01 0.569E-03 -.329E-03 -.232E-03
-.130E-08 -.130E+01 0.461E+00 -.234E-07 0.129E+01 -.458E+00 0.133E-11 0.475E-02 -.168E-02 0.161E-09 0.336E-03 -.119E-03
0.130E-08 0.130E+01 -.461E+00 0.234E-07 -.129E+01 0.458E+00 -.133E-11 -.475E-02 0.168E-02 -.163E-09 -.336E-03 0.119E-03
-.126E-08 -.520E-08 -.138E+01 -.234E-07 -.849E-08 0.137E+01 0.133E-11 0.203E-19 0.503E-02 0.161E-09 0.921E-10 0.356E-03
0.127E-08 0.518E-08 0.138E+01 0.234E-07 0.849E-08 -.137E+01 -.133E-11 -.339E-19 -.503E-02 -.163E-09 -.930E-10 -.356E-03
0.113E+01 0.652E+00 0.461E+00 -.112E+01 -.647E+00 -.458E+00 -.411E-02 -.237E-02 -.168E-02 -.291E-03 -.168E-03 -.119E-03
-.113E+01 -.652E+00 -.461E+00 0.112E+01 0.647E+00 0.458E+00 0.411E-02 0.237E-02 0.168E-02 0.291E-03 0.168E-03 0.119E-03
-.798E-07 -.474E-07 0.191E-08 -.777E-08 -.316E-08 0.406E-08 0.271E-18 0.000E+00 -.542E-19 -.115E-09 -.674E-10 -.509E-10
-.128E+02 -.739E+01 0.104E+02 0.127E+02 0.733E+01 -.104E+02 0.477E-01 0.275E-01 -.390E-01 0.657E-03 0.379E-03 -.536E-03
-.128E+02 0.739E+01 -.104E+02 0.127E+02 -.733E+01 0.104E+02 0.477E-01 -.275E-01 0.390E-01 0.657E-03 -.379E-03 0.536E-03
-.146E-06 0.148E+02 0.104E+02 -.106E-07 -.147E+02 -.104E+02 -.309E-10 -.551E-01 -.390E-01 -.194E-07 -.759E-03 -.536E-03
0.146E-06 -.148E+02 -.104E+02 0.106E-07 0.147E+02 0.104E+02 0.309E-10 0.551E-01 0.390E-01 0.194E-07 0.759E-03 0.536E-03
0.128E+02 -.739E+01 0.104E+02 -.127E+02 0.733E+01 -.104E+02 -.477E-01 0.275E-01 -.390E-01 -.657E-03 0.379E-03 -.536E-03
0.128E+02 0.739E+01 -.104E+02 -.127E+02 -.733E+01 0.104E+02 -.477E-01 -.275E-01 0.390E-01 -.657E-03 -.379E-03 0.536E-03
0.798E-07 0.474E-07 -.191E-08 0.777E-08 0.316E-08 -.406E-08 -.190E-18 0.678E-19 0.108E-18 0.113E-09 0.688E-10 0.514E-10
0.111E-11 0.156E-11 0.124E-12 -.375E-13 -.313E-14 -.710E-13 -.569E-24 -.517E-25 0.103E-24 0.779E-12 0.836E-13 0.208E-11
0.247E-05 -.108E+03 -.767E+02 0.615E-07 0.110E+03 0.777E+02 -.737E-09 -.132E+01 -.930E+00 0.314E-07 0.164E-02 0.116E-02
-.247E-05 0.108E+03 0.767E+02 -.615E-07 -.110E+03 -.777E+02 0.737E-09 0.132E+01 0.930E+00 -.314E-07 -.164E-02 -.116E-02
-.939E+02 -.542E+02 0.767E+02 0.952E+02 0.550E+02 -.777E+02 -.114E+01 -.658E+00 0.930E+00 0.142E-02 0.818E-03 -.116E-02
0.939E+02 0.542E+02 -.767E+02 -.952E+02 -.550E+02 0.777E+02 0.114E+01 0.658E+00 -.930E+00 -.142E-02 -.818E-03 0.116E-02
-.939E+02 0.542E+02 -.767E+02 0.952E+02 -.550E+02 0.777E+02 -.114E+01 0.658E+00 -.930E+00 0.142E-02 -.818E-03 0.116E-02
0.939E+02 -.542E+02 0.767E+02 -.952E+02 0.550E+02 -.777E+02 0.114E+01 -.658E+00 0.930E+00 -.142E-02 0.818E-03 -.116E-02
0.488E+01 -.601E+02 -.365E+02 -.489E+01 0.607E+02 0.370E+02 0.550E-02 -.385E+00 -.266E+00 -.285E-03 0.128E-03 -.258E-03
-.488E+01 0.601E+02 0.365E+02 0.489E+01 -.607E+02 -.370E+02 -.550E-02 0.385E+00 0.266E+00 0.285E-03 -.128E-03 0.258E-03
-.523E+02 -.302E+02 0.427E+02 0.528E+02 0.305E+02 -.431E+02 -.338E+00 -.195E+00 0.276E+00 -.233E-04 -.135E-04 0.190E-04
0.523E+02 0.302E+02 -.427E+02 -.528E+02 -.305E+02 0.431E+02 0.338E+00 0.195E+00 -.276E+00 0.233E-04 0.135E-04 -.190E-04
-.496E+02 0.343E+02 -.365E+02 0.502E+02 -.346E+02 0.370E+02 -.331E+00 0.197E+00 -.266E+00 -.317E-04 -.310E-03 -.258E-03
0.496E+02 -.343E+02 0.365E+02 -.502E+02 0.346E+02 -.370E+02 0.331E+00 -.197E+00 0.266E+00 0.317E-04 0.310E-03 0.258E-03
0.488E+01 -.545E+02 -.445E+02 -.489E+01 0.551E+02 0.449E+02 0.550E-02 -.379E+00 -.275E+00 -.285E-03 -.201E-03 0.207E-03
-.488E+01 0.545E+02 0.445E+02 0.489E+01 -.551E+02 -.449E+02 -.550E-02 0.379E+00 0.275E+00 0.285E-03 0.201E-03 -.207E-03
-.496E+02 -.230E+02 0.445E+02 0.502E+02 0.233E+02 -.449E+02 -.331E+00 -.185E+00 0.275E+00 -.317E-04 -.347E-03 -.207E-03
0.496E+02 0.230E+02 -.445E+02 -.502E+02 -.233E+02 0.449E+02 0.331E+00 0.185E+00 -.275E+00 0.317E-04 0.347E-03 0.207E-03
-.523E+02 0.302E+02 -.427E+02 0.528E+02 -.305E+02 0.431E+02 -.338E+00 0.195E+00 -.276E+00 -.233E-04 0.135E-04 -.190E-04
0.523E+02 -.302E+02 0.427E+02 -.528E+02 0.305E+02 -.431E+02 0.338E+00 -.195E+00 0.276E+00 0.233E-04 -.135E-04 0.190E-04
0.935E-06 -.603E+02 -.427E+02 0.360E-07 0.610E+02 0.431E+02 -.219E-09 -.390E+00 -.276E+00 0.390E-08 -.269E-04 -.190E-04
-.935E-06 0.603E+02 0.427E+02 -.360E-07 -.610E+02 -.431E+02 0.219E-09 0.390E+00 0.276E+00 -.390E-08 0.269E-04 0.190E-04
-.545E+02 -.258E+02 0.365E+02 0.550E+02 0.261E+02 -.370E+02 -.336E+00 -.188E+00 0.266E+00 0.253E-03 -.183E-03 0.258E-03
0.545E+02 0.258E+02 -.365E+02 -.550E+02 -.261E+02 0.370E+02 0.336E+00 0.188E+00 -.266E+00 -.253E-03 0.183E-03 -.258E-03
-.545E+02 0.258E+02 -.365E+02 0.550E+02 -.261E+02 0.370E+02 -.336E+00 0.188E+00 -.266E+00 0.253E-03 0.183E-03 -.258E-03
0.545E+02 -.258E+02 0.365E+02 -.550E+02 0.261E+02 -.370E+02 0.336E+00 -.188E+00 0.266E+00 -.253E-03 -.183E-03 0.258E-03
0.952E-06 -.603E+02 -.427E+02 0.292E-07 0.610E+02 0.431E+02 -.219E-09 -.390E+00 -.276E+00 0.359E-08 -.269E-04 -.190E-04
-.952E-06 0.603E+02 0.427E+02 -.292E-07 -.610E+02 -.431E+02 0.219E-09 0.390E+00 0.276E+00 -.359E-08 0.269E-04 0.190E-04
-.447E+02 -.315E+02 0.445E+02 0.453E+02 0.318E+02 -.449E+02 -.325E+00 -.194E+00 0.275E+00 -.316E-03 0.146E-03 -.207E-03
0.447E+02 0.315E+02 -.445E+02 -.453E+02 -.318E+02 0.449E+02 0.325E+00 0.194E+00 -.275E+00 0.316E-03 -.146E-03 0.207E-03
-.447E+02 0.315E+02 -.445E+02 0.453E+02 -.318E+02 0.449E+02 -.325E+00 0.194E+00 -.275E+00 -.316E-03 -.146E-03 0.207E-03
0.447E+02 -.315E+02 0.445E+02 -.453E+02 0.318E+02 -.449E+02 0.325E+00 -.194E+00 0.275E+00 0.316E-03 0.146E-03 -.207E-03
-.488E+01 -.601E+02 -.365E+02 0.489E+01 0.607E+02 0.370E+02 -.550E-02 -.385E+00 -.266E+00 0.285E-03 0.128E-03 -.258E-03
0.488E+01 0.601E+02 0.365E+02 -.489E+01 -.607E+02 -.370E+02 0.550E-02 0.385E+00 0.266E+00 -.285E-03 -.128E-03 0.258E-03
-.496E+02 -.343E+02 0.365E+02 0.502E+02 0.346E+02 -.370E+02 -.331E+00 -.197E+00 0.266E+00 -.317E-04 0.310E-03 0.258E-03
0.496E+02 0.343E+02 -.365E+02 -.502E+02 -.346E+02 0.370E+02 0.331E+00 0.197E+00 -.266E+00 0.317E-04 -.310E-03 -.258E-03
-.523E+02 0.302E+02 -.427E+02 0.528E+02 -.305E+02 0.431E+02 -.338E+00 0.195E+00 -.276E+00 -.233E-04 0.135E-04 -.190E-04
0.523E+02 -.302E+02 0.427E+02 -.528E+02 0.305E+02 -.431E+02 0.338E+00 -.195E+00 0.276E+00 0.233E-04 -.135E-04 0.190E-04
-.488E+01 -.545E+02 -.445E+02 0.489E+01 0.551E+02 0.449E+02 -.550E-02 -.379E+00 -.275E+00 0.285E-03 -.201E-03 0.207E-03
0.488E+01 0.545E+02 0.445E+02 -.489E+01 -.551E+02 -.449E+02 0.550E-02 0.379E+00 0.275E+00 -.285E-03 0.201E-03 -.207E-03
-.523E+02 -.302E+02 0.427E+02 0.528E+02 0.305E+02 -.431E+02 -.338E+00 -.195E+00 0.276E+00 -.233E-04 -.135E-04 0.190E-04
0.523E+02 0.302E+02 -.427E+02 -.528E+02 -.305E+02 0.431E+02 0.338E+00 0.195E+00 -.276E+00 0.233E-04 0.135E-04 -.190E-04
-.496E+02 0.230E+02 -.445E+02 0.502E+02 -.233E+02 0.449E+02 -.331E+00 0.185E+00 -.275E+00 -.317E-04 0.347E-03 0.207E-03
0.496E+02 -.230E+02 0.445E+02 -.502E+02 0.233E+02 -.449E+02 0.331E+00 -.185E+00 0.275E+00 0.317E-04 -.347E-03 -.207E-03
0.915E-06 -.566E+02 -.400E+02 0.305E-07 0.572E+02 0.405E+02 -.220E-09 -.393E+00 -.278E+00 0.355E-08 -.317E-03 -.224E-03
-.915E-06 0.566E+02 0.400E+02 -.305E-07 -.572E+02 -.405E+02 0.220E-09 0.393E+00 0.278E+00 -.355E-08 0.317E-03 0.224E-03
-.490E+02 -.283E+02 0.400E+02 0.495E+02 0.286E+02 -.405E+02 -.340E+00 -.196E+00 0.278E+00 -.274E-03 -.158E-03 0.224E-03
0.490E+02 0.283E+02 -.400E+02 -.495E+02 -.286E+02 0.405E+02 0.340E+00 0.196E+00 -.278E+00 0.274E-03 0.158E-03 -.224E-03
-.490E+02 0.283E+02 -.400E+02 0.495E+02 -.286E+02 0.405E+02 -.340E+00 0.196E+00 -.278E+00 -.274E-03 0.158E-03 -.224E-03
0.490E+02 -.283E+02 0.400E+02 -.495E+02 0.286E+02 -.405E+02 0.340E+00 -.196E+00 0.278E+00 0.274E-03 -.158E-03 0.224E-03
0.213E-11 0.170E-12 0.133E-11 -.827E-13 0.988E-13 -.288E-13 -.496E-23 0.447E-22 -.298E-22 -.105E-11 -.926E-12 -.358E-11
0.102E-11 0.994E-12 -.693E-12 0.530E-13 0.128E-13 -.428E-13 -.298E-22 0.356E-22 0.000E+00 -.122E-11 -.438E-12 0.332E-11
0.370E-11 -.132E-11 0.127E-11 0.147E-14 0.380E-13 -.813E-13 0.693E-23 0.144E-21 0.410E-22 0.103E-11 0.321E-12 -.335E-11
0.973E-11 0.659E-11 -.640E-11 0.140E-13 -.557E-13 0.130E-13 0.455E-23 -.232E-22 -.165E-22 -.231E-11 -.976E-12 0.256E-11
0.530E-11 -.467E-12 0.631E-12 0.895E-13 0.231E-13 0.364E-13 0.877E-22 -.116E-22 0.860E-22 0.108E-11 0.689E-12 -.135E-11
0.178E-11 0.590E-11 -.105E-10 -.456E-13 0.219E-13 -.244E-13 0.132E-22 0.232E-22 -.331E-23 0.199E-11 0.197E-11 0.355E-11
0.104E-10 0.115E-10 0.286E-11 0.304E-13 -.351E-13 -.293E-13 -.247E-23 -.160E-23 0.181E-24 -.208E-11 0.322E-13 -.520E-11
-----------------------------------------------------------------------------------------------
-.420E-10 -.760E-10 -.175E-09 0.316E-12 -.171E-13 0.106E-12 -.228E-14 0.222E-15 -.167E-15 -.301E-11 0.135E-11 -.271E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.68983 2.13032 1.50637 -0.022954 -0.013253 -0.009371
11.07196 6.39240 4.52011 0.022954 0.013253 0.009371
7.38089 4.26136 7.53385 0.000000 -0.000000 0.028113
14.76178 8.52272 10.54557 -0.000000 0.000000 -0.028113
7.38089 8.52343 1.50637 0.000000 0.026505 -0.009371
14.76178 12.78336 4.52011 -0.000000 -0.026505 0.009371
11.07136 10.65339 7.53308 -0.002725 0.001573 0.001113
18.45221 14.91477 10.54633 0.002725 -0.001573 -0.001113
11.07196 2.13032 1.50637 0.022954 -0.013253 -0.009371
18.45161 6.39240 4.52011 -0.022954 0.013253 0.009371
14.76178 4.26138 7.53308 -0.000000 -0.003147 0.001113
22.14267 8.52270 10.54633 0.000000 0.003147 -0.001113
14.76178 8.52272 1.50664 -0.000000 0.000000 -0.003338
22.14267 12.78408 4.51983 0.000000 -0.000000 0.003338
18.45221 10.65339 7.53308 0.002725 0.001573 0.001113
25.83314 14.91477 10.54633 -0.002725 -0.001573 -0.001113
0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000
3.69298 2.13214 6.02441 -0.055364 -0.031965 0.045205
3.69298 6.39058 0.00207 -0.055364 0.031965 -0.045205
7.38089 8.51980 6.02441 0.000000 0.063929 0.045205
7.38089 0.00292 0.00207 -0.000000 -0.063929 -0.045205
11.06881 2.13214 6.02441 0.055364 -0.031965 0.045205
11.06881 6.39058 0.00207 0.055364 0.031965 -0.045205
14.76178 8.52272 6.02647 0.000000 -0.000000 0.000000
7.38089 4.26136 3.01324 0.000000 -0.000000 0.000000
7.38089 2.03579 1.43952 0.000000 0.148787 0.105208
7.38089 6.48693 4.58695 -0.000000 -0.148787 -0.105208
5.45349 3.14857 4.58695 0.128853 0.074393 -0.105208
9.30829 5.37414 1.43952 -0.128853 -0.074393 0.105208
5.45349 5.37414 1.43952 0.128853 -0.074393 0.105208
9.30829 3.14857 4.58695 -0.128853 0.074393 -0.105208
11.07126 4.18118 7.47631 -0.000136 0.232613 0.164316
11.07141 8.60290 10.60311 0.000136 -0.232613 -0.164316
9.15687 5.28672 10.60286 0.196954 0.113712 -0.160812
12.98580 7.49735 7.47656 -0.196954 -0.113712 0.160812
9.15664 7.49741 7.47631 0.201381 -0.116424 0.164316
12.98603 5.28667 10.60311 -0.201381 0.116424 -0.164316
11.07126 8.44246 1.44995 -0.000136 0.232456 0.164538
11.07141 12.86434 4.57652 0.000136 -0.232456 -0.164538
9.15664 9.54787 4.57652 0.201381 0.116111 -0.164538
12.98603 11.75893 1.44995 -0.201381 -0.116111 0.164538
9.15687 11.75871 1.45008 0.196954 -0.113712 0.160812
12.98580 9.54808 4.57639 -0.196954 0.113712 -0.160812
14.76178 10.57345 7.47656 0.000000 0.227423 0.160812
14.76178 14.99471 10.60286 -0.000000 -0.227423 -0.160812
12.84716 11.67859 10.60311 0.201517 0.116189 -0.164316
16.67641 13.88957 7.47631 -0.201517 -0.116189 0.164316
12.84716 13.88957 7.47631 0.201517 -0.116189 0.164316
16.67641 11.67859 10.60311 -0.201517 0.116189 -0.164316
14.76178 2.05073 1.45008 0.000000 0.227423 0.160812
14.76178 6.47199 4.57639 -0.000000 -0.227423 -0.160812
12.84702 3.15595 4.57652 0.201245 0.116346 -0.164538
16.67655 5.36677 1.44995 -0.201245 -0.116346 0.164538
12.84702 5.36677 1.44995 0.201245 -0.116346 0.164538
16.67655 3.15595 4.57652 -0.201245 0.116346 -0.164538
18.45230 4.18118 7.47631 0.000136 0.232613 0.164316
18.45216 8.60290 10.60311 -0.000136 -0.232613 -0.164316
16.53753 5.28667 10.60311 0.201381 0.116424 -0.164316
20.36692 7.49741 7.47631 -0.201381 -0.116424 0.164316
16.53776 7.49735 7.47656 0.196954 -0.113712 0.160812
20.36669 5.28672 10.60286 -0.196954 0.113712 -0.160812
18.45230 8.44246 1.44995 0.000136 0.232456 0.164538
18.45216 12.86434 4.57652 -0.000136 -0.232456 -0.164538
16.53776 9.54808 4.57639 0.196954 0.113712 -0.160812
20.36669 11.75871 1.45008 -0.196954 -0.113712 0.160812
16.53753 11.75893 1.44995 0.201381 -0.116111 0.164538
20.36692 9.54787 4.57652 -0.201381 0.116111 -0.164538
22.14267 10.57350 7.47659 0.000000 0.214242 0.151492
22.14267 14.99466 10.60282 -0.000000 -0.214242 -0.151492
20.22825 11.67879 10.60282 0.185539 0.107121 -0.151492
24.05709 13.88937 7.47659 -0.185539 -0.107121 0.151492
20.22825 13.88937 7.47659 0.185539 -0.107121 0.151492
24.05709 11.67879 10.60282 -0.185539 0.107121 -0.151492
11.07134 6.39204 9.03971 0.000000 -0.000000 0.000000
11.07134 10.65340 3.01324 0.000000 -0.000000 0.000000
14.76178 12.78408 9.03971 0.000000 0.000000 0.000000
14.76178 4.26136 3.01324 0.000000 0.000000 0.000000
18.45223 6.39204 9.03971 0.000000 0.000000 0.000000
18.45223 10.65340 3.01324 0.000000 0.000000 0.000000
22.14267 12.78408 9.03971 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.4589805395 eV
energy without entropy= -273.4589805395 energy(sigma->0) = -273.45898054
d Force =-0.3220733E-02[-0.416E-02,-0.228E-02] d Energy = 0.3093464E-01-0.342E-01
d Force =-0.2498076E+01[-0.252E+01,-0.248E+01] d Ewald = 0.1294233E+03-0.132E+03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1581: real time 0.1595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0731: real time 0.0753
FEWALD: cpu time 0.0017: real time 0.0017
GENKIN: cpu time 0.0747: real time 0.0749
ORTHCH: cpu time 6.4519: real time 6.5107
LOOP+: cpu time 493.2703: real time 497.6130
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.1448: real time 0.1465
SETDIJ: cpu time 0.0090: real time 0.0090
EDDAV: cpu time 43.6768: real time 44.0813
CHARGE: cpu time 1.0841: real time 1.0922
MIXING: cpu time 0.0040: real time 0.0041
LOOP: cpu time 44.9186: real time 45.3331
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2524018E+00 (-0.2018826E+01)
number of electron 668.0000016 magnetization
augmentation part 21.5681943 magnetization
free energy = -0.273711377821E+03 energy without entropy= -0.273711377821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.1480: real time 0.1493
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 53.6168: real time 54.1102
CHARGE: cpu time 1.0889: real time 1.0980
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 54.8663: real time 55.3701
eigenvalue-minimisations : 4928
total energy-change (2. order) : 0.8239872E-01 (-0.1511665E+00)
number of electron 668.0000017 magnetization
augmentation part 21.7686593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
0.8485
free energy = -0.273628979104E+03 energy without entropy= -0.273628979104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.1473: real time 0.1548
SETDIJ: cpu time 0.0087: real time 0.0088
EDDAV: cpu time 55.9636: real time 56.4923
CHARGE: cpu time 1.0879: real time 1.0962
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 57.2116: real time 57.7562
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.2178069E-01 (-0.6428478E-02)
number of electron 668.0000017 magnetization
augmentation part 21.7398935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.2592 1.2592
free energy = -0.273607198409E+03 energy without entropy= -0.273607198409E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.1483: real time 0.1498
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 57.6330: real time 58.1763
CHARGE: cpu time 1.0868: real time 1.0957
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 58.8810: real time 59.4347
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.7581956E-02 (-0.3545237E-02)
number of electron 668.0000017 magnetization
augmentation part 21.7300583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
1.4553 1.4553 0.6748
free energy = -0.273599616453E+03 energy without entropy= -0.273599616453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1555
SETDIJ: cpu time 0.0089: real time 0.0090
EDDAV: cpu time 47.4255: real time 47.6538
CHARGE: cpu time 1.0828: real time 1.0876
MIXING: cpu time 0.0043: real time 0.0044
LOOP: cpu time 48.6704: real time 48.9102
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.3416575E-03 (-0.5298383E-03)
number of electron 668.0000017 magnetization
augmentation part 21.7331253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
1.8272 0.9959 1.0212 1.0212
free energy = -0.273599958110E+03 energy without entropy= -0.273599958110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.1498: real time 0.1507
SETDIJ: cpu time 0.0088: real time 0.0089
EDDAV: cpu time 63.0291: real time 63.3354
CHARGE: cpu time 1.0826: real time 1.0872
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 64.2748: real time 64.5867
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.2301225E-05 (-0.2058705E-04)
number of electron 668.0000017 magnetization
augmentation part 21.7308786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.5483 1.9464 1.3679 0.8759 0.9327
free energy = -0.273599960411E+03 energy without entropy= -0.273599960411E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.1474: real time 0.1535
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 53.7225: real time 53.9817
CHARGE: cpu time 1.0821: real time 1.0866
MIXING: cpu time 0.0044: real time 0.0045
LOOP: cpu time 54.9651: real time 55.2350
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.1806152E-04 (-0.4569826E-04)
number of electron 668.0000017 magnetization
augmentation part 21.7281314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.6890 1.7194 1.0446 1.0446 1.0530 0.8494
free energy = -0.273599978473E+03 energy without entropy= -0.273599978473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.1492: real time 0.1501
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 56.0480: real time 56.3166
LOOP: cpu time 56.2066: real time 56.4762
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.9489304E-07 (-0.6677333E-05)
number of electron 668.0000017 magnetization
augmentation part 21.7281314 magnetization
free energy = -0.273599978568E+03 energy without entropy= -0.273599978568E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.9349 2 -47.9349 3 -47.9349 4 -47.9349 5 -47.9349
6 -47.9349 7 -47.9181 8 -47.9181 9 -47.9349 10 -47.9349
11 -47.9181 12 -47.9181 13 -47.9181 14 -47.9181 15 -47.9181
16 -47.9181 17 -98.6840 18 -98.6903 19 -98.6903 20 -98.6903
21 -98.6903 22 -98.6903 23 -98.6903 24 -98.6840 25 -46.3410
26 -92.9465 27 -92.9465 28 -92.9465 29 -92.9465 30 -92.9465
31 -92.9465 32 -92.9863 33 -92.9863 34 -92.9900 35 -92.9900
36 -92.9863 37 -92.9863 38 -92.9863 39 -92.9863 40 -92.9863
41 -92.9863 42 -92.9900 43 -92.9900 44 -92.9900 45 -92.9900
46 -92.9863 47 -92.9863 48 -92.9863 49 -92.9863 50 -92.9900
51 -92.9900 52 -92.9863 53 -92.9863 54 -92.9863 55 -92.9863
56 -92.9863 57 -92.9863 58 -92.9863 59 -92.9863 60 -92.9900
61 -92.9900 62 -92.9863 63 -92.9863 64 -92.9900 65 -92.9900
66 -92.9863 67 -92.9863 68 -92.9944 69 -92.9944 70 -92.9944
71 -92.9944 72 -92.9944 73 -92.9944 74 -75.1429 75 -75.1429
76 -75.1429 77 -75.1429 78 -75.1429 79 -75.1429 80 -75.1521
E-fermi : 1.7660 XC(G=0): -8.7968 alpha+bet : -8.9168
val. band max: 1.4741285709 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5242852701 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0501566992
Fermi energy: 1.7659710126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6783 2.00000
3 -20.6783 2.00000
4 -18.2467 2.00000
5 -18.2402 2.00000
6 -18.2402 2.00000
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269 -0.1573 2.00000
270 -0.1340 2.00000
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273 -0.1312 2.00000
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276 -0.1273 2.00000
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278 -0.1273 2.00000
279 -0.0298 2.00000
280 -0.0298 2.00000
281 -0.0298 2.00000
282 0.0195 2.00000
283 0.0321 2.00000
284 0.0321 2.00000
285 0.0321 2.00000
286 0.0383 2.00000
287 0.0732 2.00000
288 0.0732 2.00000
289 0.0732 2.00000
290 0.1199 2.00000
291 0.1199 2.00000
292 0.1214 2.00000
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295 0.1402 2.00000
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297 0.1402 2.00000
298 0.1970 2.00000
299 0.1974 2.00000
300 0.1974 2.00000
301 0.1974 2.00000
302 0.2405 2.00000
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305 0.2406 2.00000
306 0.2406 2.00000
307 0.2477 2.00000
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309 0.2477 2.00000
310 0.3641 2.00000
311 0.3641 2.00000
312 0.3704 2.00000
313 0.3704 2.00000
314 0.3704 2.00000
315 0.4322 2.00000
316 0.4322 2.00000
317 0.4322 2.00000
318 0.4364 2.00000
319 0.4364 2.00000
320 0.4364 2.00000
321 0.4565 2.00000
322 0.4565 2.00000
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324 0.8923 2.00000
325 0.8923 2.00000
326 0.8923 2.00000
327 0.8980 2.00000
328 0.8980 2.00000
329 0.8980 2.00000
330 1.2992 2.00000
331 1.2992 2.00000
332 1.4720 2.00000
333 1.4741 2.00000
334 1.4741 2.00000
335 2.5243 0.00000
336 4.2196 0.00000
337 4.2953 0.00000
338 4.2953 0.00000
339 4.2953 0.00000
340 4.9139 0.00000
341 4.9139 0.00000
342 5.0002 0.00000
343 5.2730 0.00000
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345 5.2730 0.00000
346 5.9460 0.00000
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348 6.5456 0.00000
349 6.5456 0.00000
350 6.5456 0.00000
351 6.8198 0.00000
352 6.8198 0.00000
353 7.1423 0.00000
354 7.1423 0.00000
355 7.7096 0.00000
356 7.7096 0.00000
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358 7.7169 0.00000
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379 7.9195 0.00000
380 7.9986 0.00000
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382 7.9986 0.00000
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384 8.0283 0.00000
385 8.0385 0.00000
386 8.0385 0.00000
387 8.0385 0.00000
388 8.0529 0.00000
389 8.0529 0.00000
390 8.0529 0.00000
391 8.0931 0.00000
392 8.1110 0.00000
393 8.1110 0.00000
394 8.1110 0.00000
395 8.1894 0.00000
396 8.5172 0.00000
397 8.5172 0.00000
398 8.5470 0.00000
399 8.5760 0.00000
400 8.5760 0.00000
401 8.5841 0.00000
402 8.7619 0.00000
403 8.7619 0.00000
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405 8.7742 0.00000
406 8.7742 0.00000
407 8.7742 0.00000
408 8.7924 0.00000
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410 8.8115 0.00000
411 8.8115 0.00000
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413 8.8681 0.00000
414 8.8681 0.00000
415 8.8681 0.00000
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417 8.9919 0.00000
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419 9.0271 0.00000
420 9.0271 0.00000
421 9.0290 0.00000
422 9.0290 0.00000
423 9.0290 0.00000
424 9.0575 0.00000
425 9.0575 0.00000
426 9.0575 0.00000
427 9.1847 0.00000
428 9.2561 0.00000
429 9.2561 0.00000
430 9.2561 0.00000
431 9.3621 0.00000
432 9.3902 0.00000
433 9.3902 0.00000
434 9.3902 0.00000
435 9.4816 0.00000
436 9.4816 0.00000
437 9.4816 0.00000
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439 9.5122 0.00000
440 9.5122 0.00000
441 9.5175 0.00000
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443 9.5175 0.00000
444 9.6466 0.00000
445 9.6517 0.00000
446 9.6724 0.00000
447 9.6972 0.00000
448 9.7014 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
1 -20.6783 2.00000
2 -20.6783 2.00000
3 -20.6783 2.00000
4 -18.2456 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.0821: real time 1.0862
FORLOC: cpu time 0.0493: real time 0.0495
FORNL : cpu time 13.0218: real time 13.1214
STRESS: cpu time 55.4587: real time 55.7511
FORCOR: cpu time 0.1676: real time 0.1682
FORHAR: cpu time 0.0723: real time 0.0726
MIXING: cpu time 0.0043: real time 0.0044
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1712.12108 1712.12108 1712.12108
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Hartree 4363.65846 4363.65846 4363.65847 0.00000 0.00000 0.00000
E(xc) -2727.09352 -2727.09354 -2727.09355 0.00002 0.00001 0.00002
Local -5606.57148 -5606.57064 -5606.57044 -0.00073 -0.00030 -0.00052
n-local 4195.65783 4196.18639 4196.64732 0.22056 0.26352 0.93607
augment 788.73363 788.73280 788.73259 0.00072 0.00030 0.00051
Kinetic 9367.68096 9369.12486 9370.13518 0.38208 0.74624 2.44689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -0.1069722 -0.1069722 -0.1069722 -0.0000000 0.0000000 -0.0000000
in kB -0.0758202 -0.0758202 -0.0758202 -0.0000000 0.0000000 -0.0000000
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2260.46
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.562E-11 0.163E-10 -.970E-10 0.456E-12 -.345E-12 0.402E-12 -.278E-15 -.105E-14 -.117E-14 -.652E-12 -.982E-12 0.121E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.68098 2.12521 1.50275 -0.020031 -0.011565 -0.008177
11.05019 6.37983 4.51122 0.020031 0.011565 0.008177
7.36558 4.25252 7.51969 0.000000 0.000000 0.024532
14.73117 8.50504 10.52223 -0.000000 0.000000 -0.024532
7.36558 8.50714 1.50275 0.000000 0.023129 -0.008177
14.73117 12.75547 4.51122 -0.000000 -0.023129 0.008177
11.04826 10.63137 7.51751 0.000569 -0.000329 -0.000232
18.41407 14.88376 10.52441 -0.000569 0.000329 0.000232
11.05019 2.12521 1.50275 0.020031 -0.011565 -0.008177
18.41214 6.37983 4.51122 -0.020031 0.011565 0.008177
14.73117 4.25239 7.51751 0.000000 0.000657 -0.000232
22.09675 8.50518 10.52441 -0.000000 -0.000657 0.000232
14.73117 8.50504 1.50335 0.000000 0.000000 0.000697
22.09675 12.75757 4.51062 -0.000000 0.000000 -0.000697
18.41407 10.63137 7.51751 -0.000569 -0.000329 -0.000232
25.77943 14.88376 10.52441 0.000569 0.000329 0.000232
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
25.77951 14.88381 6.01400 -0.038713 -0.022351 0.031609
25.77951 10.63132 12.02792 -0.038713 0.022351 -0.031609
22.09675 8.50508 6.01400 0.000000 0.044702 0.031609
22.09675 17.01005 12.02792 -0.000000 -0.044702 -0.031609
18.41399 14.88381 6.01400 0.038713 -0.022351 0.031609
18.41399 10.63132 12.02792 0.038713 0.022351 -0.031609
14.73117 8.50504 6.01397 0.000000 0.000000 -0.000000
7.36558 4.25252 3.00699 0.000000 0.000000 -0.000000
7.36558 2.03776 1.44091 0.000000 0.084221 0.059553
7.36558 6.46729 4.57306 -0.000000 -0.084221 -0.059553
5.44754 3.14514 4.57306 0.072937 0.042110 -0.059553
9.28363 5.35990 1.44091 -0.072937 -0.042110 0.059553
5.44754 5.35990 1.44091 0.072937 -0.042110 0.059553
9.28363 3.14514 4.57306 -0.072937 0.042110 -0.059553
11.04829 4.18410 7.46898 0.001866 0.138029 0.099887
11.04846 8.57347 10.57294 -0.001866 -0.138029 -0.099887
9.14771 5.28143 10.57285 0.116326 0.067161 -0.094980
12.94904 7.47613 7.46907 -0.116326 -0.067161 0.094980
9.14768 7.47605 7.46898 0.120470 -0.067398 0.099887
12.94907 5.28151 10.57294 -0.120470 0.067398 -0.099887
11.04829 8.43652 1.45514 0.001866 0.140184 0.096839
11.04846 12.82609 4.55883 -0.001866 -0.140184 -0.096839
9.14768 9.53384 4.55883 0.120470 0.071708 -0.096839
12.94907 11.72877 1.45514 -0.120470 -0.071708 0.096839
9.14771 11.72865 1.45510 0.116326 -0.067161 0.094980
12.94904 9.53395 4.55887 -0.116326 0.067161 -0.094980
14.73117 10.56286 7.46907 0.000000 0.134322 0.094980
14.73117 14.95227 10.57285 -0.000000 -0.134322 -0.094980
12.83056 11.66015 10.57294 0.118604 0.070631 -0.099887
16.63178 13.85498 7.46898 -0.118604 -0.070631 0.099887
12.83056 13.85498 7.46898 0.118604 -0.070631 0.099887
16.63178 11.66015 10.57294 -0.118604 0.070631 -0.099887
14.73117 2.05782 1.45510 0.000000 0.134322 0.094980
14.73117 6.44722 4.55887 -0.000000 -0.134322 -0.094980
12.83039 3.15520 4.55883 0.122336 0.068476 -0.096839
16.63195 5.34984 1.45514 -0.122336 -0.068476 0.096839
12.83039 5.34984 1.45514 0.122336 -0.068476 0.096839
16.63195 3.15520 4.55883 -0.122336 0.068476 -0.096839
18.41404 4.18410 7.46898 -0.001866 0.138029 0.099887
18.41388 8.57347 10.57294 0.001866 -0.138029 -0.099887
16.51326 5.28151 10.57294 0.120470 0.067398 -0.099887
20.31465 7.47605 7.46898 -0.120470 -0.067398 0.099887
16.51329 7.47613 7.46907 0.116326 -0.067161 0.094980
20.31463 5.28143 10.57285 -0.116326 0.067161 -0.094980
18.41404 8.43652 1.45514 -0.001866 0.140184 0.096839
18.41388 12.82609 4.55883 0.001866 -0.140184 -0.096839
16.51329 9.53395 4.55887 0.116326 0.067161 -0.094980
20.31463 11.72865 1.45510 -0.116326 -0.067161 0.094980
16.51326 11.72877 1.45514 0.120470 -0.071708 0.096839
20.31465 9.53384 4.55883 -0.120470 0.071708 -0.096839
22.09675 10.56226 7.46865 0.000000 0.141593 0.100121
22.09675 14.95287 10.57327 -0.000000 -0.141593 -0.100121
20.19556 11.65991 10.57327 0.122623 0.070796 -0.100121
23.99794 13.85522 7.46865 -0.122623 -0.070796 0.100121
20.19556 13.85522 7.46865 0.122623 -0.070796 0.100121
23.99794 11.65991 10.57327 -0.122623 0.070796 -0.100121
11.04838 6.37878 9.02096 0.000000 0.000000 -0.000000
11.04838 10.63130 3.00699 0.000000 0.000000 -0.000000
14.73117 12.75757 9.02096 0.000000 0.000000 -0.000000
14.73117 4.25252 3.00699 0.000000 0.000000 -0.000000
18.41396 6.37878 9.02096 0.000000 0.000000 -0.000000
18.41396 10.63130 3.00699 0.000000 0.000000 -0.000000
22.09675 12.75757 9.02096 0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.5999785678 eV
energy without entropy= -273.5999785678 energy(sigma->0) = -273.59997857
d Force = 0.1397737E+00[ 0.105E+00, 0.174E+00] d Energy = 0.1409980E+00-0.122E-02
d Force = 0.4546440E+02[ 0.433E+02, 0.476E+02] d Ewald = 0.1207252E+03-0.753E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1577: real time 0.1584
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.140998 1 .order -0.141591 -0.177081 -0.106102
(g-gl).g = 0.171E+00 g.g = 0.171E+00 gl.gl = 0.185E+01
g(Force) = 0.170E+00 g(Stress)= 0.267E-03 ortho =-0.286E-03
gamma = 0.09252
trial = 1.03746
opt step = 2.83452 (harmonic = 2.58829) maximal distance =0.03172487
next E = -273.688789 (d E = -0.22981)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0733: real time 0.0749
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.0744: real time 0.0746
ORTHCH: cpu time 6.4737: real time 6.5058
LOOP+: cpu time 516.8064: real time 520.3498
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.1446: real time 0.1457
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 43.3159: real time 43.5145
CHARGE: cpu time 1.0851: real time 1.0896
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 44.5582: real time 44.7624
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3823106E+00 (-0.6034631E+01)
number of electron 668.0000024 magnetization
augmentation part 21.3803283 magnetization
free energy = -0.273982289026E+03 energy without entropy= -0.273982289026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.1475: real time 0.1483
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 52.6322: real time 52.8716
CHARGE: cpu time 1.0849: real time 1.0892
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 53.8773: real time 54.1219
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.2239948E+00 (-0.4945587E+00)
number of electron 668.0000025 magnetization
augmentation part 21.7413458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
0.8398
free energy = -0.273758294243E+03 energy without entropy= -0.273758294243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.1468: real time 0.1535
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 55.5736: real time 55.8254
CHARGE: cpu time 1.0830: real time 1.0874
MIXING: cpu time 0.0041: real time 0.0042
LOOP: cpu time 56.8164: real time 57.0794
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.6372193E-01 (-0.2176230E-01)
number of electron 668.0000025 magnetization
augmentation part 21.6774426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
1.2345 1.2345
free energy = -0.273694572313E+03 energy without entropy= -0.273694572313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.1480: real time 0.1488
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 58.3684: real time 58.6307
CHARGE: cpu time 1.0853: real time 1.0896
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 59.6148: real time 59.8822
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.2515337E-01 (-0.1166250E-01)
number of electron 668.0000025 magnetization
augmentation part 21.6623353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
1.4750 1.4750 0.6954
free energy = -0.273669418943E+03 energy without entropy= -0.273669418943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1536
SETDIJ: cpu time 0.0092: real time 0.0092
EDDAV: cpu time 48.0170: real time 48.2337
CHARGE: cpu time 1.0833: real time 1.0877
MIXING: cpu time 0.0044: real time 0.0045
LOOP: cpu time 49.2618: real time 49.4888
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.9926835E-03 (-0.1810631E-02)
number of electron 668.0000025 magnetization
augmentation part 21.6665897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
1.8419 0.9925 0.9968 0.9968
free energy = -0.273670411627E+03 energy without entropy= -0.273670411627E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1486
SETDIJ: cpu time 0.0094: real time 0.0095
EDDAV: cpu time 62.4568: real time 62.7398
CHARGE: cpu time 1.0864: real time 1.0906
MIXING: cpu time 0.0047: real time 0.0047
LOOP: cpu time 63.7050: real time 63.9931
eigenvalue-minimisations : 5888
total energy-change (2. order) : 0.4012852E-04 (-0.6608289E-04)
number of electron 668.0000025 magnetization
augmentation part 21.6616648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.5143 1.9649 1.3595 0.8835 0.9269
free energy = -0.273670371498E+03 energy without entropy= -0.273670371498E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.1481: real time 0.1533
SETDIJ: cpu time 0.0087: real time 0.0088
EDDAV: cpu time 54.3206: real time 54.5658
CHARGE: cpu time 1.0877: real time 1.0921
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 55.5697: real time 55.8246
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.7339298E-04 (-0.1691041E-03)
number of electron 668.0000025 magnetization
augmentation part 21.6561360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.7105 1.7342 1.0576 1.0576 1.0287 0.8315
free energy = -0.273670298105E+03 energy without entropy= -0.273670298105E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.1471: real time 0.1479
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 58.3662: real time 58.6286
CHARGE: cpu time 1.0834: real time 1.0878
MIXING: cpu time 0.0046: real time 0.0046
LOOP: cpu time 59.6101: real time 59.8778
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.1113620E-04 (-0.2390867E-04)
number of electron 668.0000025 magnetization
augmentation part 21.6568188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.6660 1.6114 1.2387 1.2387 1.0052 0.8165 0.7717
free energy = -0.273670286969E+03 energy without entropy= -0.273670286969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.1468: real time 0.1537
SETDIJ: cpu time 0.0088: real time 0.0089
EDDAV: cpu time 45.2742: real time 45.4776
CHARGE: cpu time 1.0841: real time 1.0884
MIXING: cpu time 0.0048: real time 0.0048
LOOP: cpu time 46.5187: real time 46.7333
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.1089666E-04 (-0.3158571E-05)
number of electron 668.0000025 magnetization
augmentation part 21.6576038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
2.5618 1.6194 1.6194 1.6580 1.2954 0.9136 0.9136 0.8651
free energy = -0.273670276073E+03 energy without entropy= -0.273670276073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1478
SETDIJ: cpu time 0.0084: real time 0.0085
EDDAV: cpu time 37.3124: real time 37.4827
LOOP: cpu time 37.4682: real time 37.6394
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1446722E-05 (-0.1596944E-05)
number of electron 668.0000025 magnetization
augmentation part 21.6576038 magnetization
free energy = -0.273670274626E+03 energy without entropy= -0.273670274626E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.8268 2 -47.8268 3 -47.8268 4 -47.8268 5 -47.8268
6 -47.8268 7 -47.8218 8 -47.8218 9 -47.8268 10 -47.8268
11 -47.8218 12 -47.8218 13 -47.8218 14 -47.8218 15 -47.8218
16 -47.8218 17 -98.6320 18 -98.6421 19 -98.6421 20 -98.6421
21 -98.6421 22 -98.6421 23 -98.6421 24 -98.6320 25 -46.1957
26 -92.8671 27 -92.8671 28 -92.8671 29 -92.8671 30 -92.8671
31 -92.8671 32 -92.9168 33 -92.9168 34 -92.9222 35 -92.9222
36 -92.9168 37 -92.9168 38 -92.9168 39 -92.9168 40 -92.9168
41 -92.9168 42 -92.9222 43 -92.9222 44 -92.9222 45 -92.9222
46 -92.9168 47 -92.9168 48 -92.9168 49 -92.9168 50 -92.9222
51 -92.9222 52 -92.9168 53 -92.9168 54 -92.9168 55 -92.9168
56 -92.9168 57 -92.9168 58 -92.9168 59 -92.9168 60 -92.9222
61 -92.9222 62 -92.9168 63 -92.9168 64 -92.9222 65 -92.9222
66 -92.9168 67 -92.9168 68 -92.9546 69 -92.9546 70 -92.9546
71 -92.9546 72 -92.9546 73 -92.9546 74 -75.0861 75 -75.0861
76 -75.0861 77 -75.0861 78 -75.0861 79 -75.0861 80 -75.1220
E-fermi : 1.9066 XC(G=0): -8.8525 alpha+bet : -9.0138
val. band max: 1.6359931666 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5392727508 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9032795842
Fermi energy: 1.9065788359
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.5368 2.00000
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278 -0.0437 2.00000
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280 0.0627 2.00000
281 0.0627 2.00000
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283 0.1191 2.00000
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312 0.4487 2.00000
313 0.4673 2.00000
314 0.4673 2.00000
315 0.5106 2.00000
316 0.5106 2.00000
317 0.5106 2.00000
318 0.5187 2.00000
319 0.5187 2.00000
320 0.5187 2.00000
321 0.5319 2.00000
322 0.5319 2.00000
323 0.5319 2.00000
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325 1.0412 2.00000
326 1.0412 2.00000
327 1.0487 2.00000
328 1.0487 2.00000
329 1.0487 2.00000
330 1.4369 2.00000
331 1.4369 2.00000
332 1.6346 2.00000
333 1.6360 2.00000
334 1.6360 2.00000
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345 5.4672 0.00000
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350 6.6034 0.00000
351 6.8882 0.00000
352 6.8882 0.00000
353 7.4137 0.00000
354 7.4137 0.00000
355 7.8303 0.00000
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376 8.0013 0.00000
377 8.0120 0.00000
378 8.0120 0.00000
379 8.0120 0.00000
380 8.0614 0.00000
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382 8.0614 0.00000
383 8.0834 0.00000
384 8.0834 0.00000
385 8.0905 0.00000
386 8.0905 0.00000
387 8.0905 0.00000
388 8.1176 0.00000
389 8.1176 0.00000
390 8.1176 0.00000
391 8.2052 0.00000
392 8.2052 0.00000
393 8.2052 0.00000
394 8.2440 0.00000
395 8.2920 0.00000
396 8.6161 0.00000
397 8.6161 0.00000
398 8.6622 0.00000
399 8.6640 0.00000
400 8.6640 0.00000
401 8.6761 0.00000
402 8.7637 0.00000
403 8.7637 0.00000
404 8.7637 0.00000
405 8.8380 0.00000
406 8.8380 0.00000
407 8.8380 0.00000
408 8.8643 0.00000
409 8.8643 0.00000
410 8.8745 0.00000
411 8.8745 0.00000
412 8.8745 0.00000
413 8.9909 0.00000
414 8.9909 0.00000
415 8.9909 0.00000
416 9.0909 0.00000
417 9.0909 0.00000
418 9.0940 0.00000
419 9.1359 0.00000
420 9.1359 0.00000
421 9.1424 0.00000
422 9.1424 0.00000
423 9.1424 0.00000
424 9.1612 0.00000
425 9.1612 0.00000
426 9.1612 0.00000
427 9.3279 0.00000
428 9.3279 0.00000
429 9.3279 0.00000
430 9.3387 0.00000
431 9.4825 0.00000
432 9.5088 0.00000
433 9.5088 0.00000
434 9.5088 0.00000
435 9.6035 0.00000
436 9.6035 0.00000
437 9.6035 0.00000
438 9.6361 0.00000
439 9.6361 0.00000
440 9.6361 0.00000
441 9.6382 0.00000
442 9.6382 0.00000
443 9.6382 0.00000
444 9.7528 0.00000
445 9.7561 0.00000
446 9.7655 0.00000
447 9.8224 0.00000
448 9.8417 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
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2 -20.5368 2.00000
3 -20.5368 2.00000
4 -18.1425 2.00000
5 -18.1376 2.00000
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CHARGE: cpu time 1.0869: real time 1.0910
FORLOC: cpu time 0.0491: real time 0.0492
FORNL : cpu time 13.0236: real time 13.1243
STRESS: cpu time 55.5010: real time 55.7879
FORCOR: cpu time 0.1673: real time 0.1679
FORHAR: cpu time 0.0721: real time 0.0724
MIXING: cpu time 0.0046: real time 0.0046
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1730.74501 1730.74501 1730.74501
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E(xc) -2727.47054 -2727.47057 -2727.47057 0.00002 0.00001 0.00002
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n-local 4198.89457 4199.47060 4199.97482 0.24495 0.28428 1.01834
augment 788.24545 788.24464 788.24444 0.00070 0.00029 0.00049
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 1.2017041 1.2017041 1.2017041 0.0000000 -0.0000000 0.0000000
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 500.00
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direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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-----------------------------------------------------------------------------------------------
-.291E-10 -.348E-10 -.201E-09 0.387E-12 -.183E-12 -.207E-12 -.150E-14 0.555E-15 -.167E-15 -.195E-11 0.498E-12 0.291E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66566 2.11637 1.49650 -0.014330 -0.008273 -0.005850
11.01248 6.35806 4.49583 0.014330 0.008273 0.005850
7.33907 4.23721 7.49516 0.000000 -0.000000 0.017550
14.67814 8.47443 10.48182 -0.000000 0.000000 -0.017550
7.33907 8.47891 1.49650 0.000000 0.016547 -0.005850
14.67814 12.70716 4.49583 -0.000000 -0.016547 0.005850
11.00826 10.59323 7.49055 0.006360 -0.003672 -0.002597
18.34802 14.83005 10.48643 -0.006360 0.003672 0.002597
11.01248 2.11637 1.49650 0.014330 -0.008273 -0.005850
18.34379 6.35806 4.49583 -0.014330 0.008273 0.005850
14.67814 4.23681 7.49055 0.000000 0.007344 -0.002597
22.01721 8.47483 10.48643 -0.000000 -0.007344 0.002597
14.67814 8.47443 1.49766 0.000000 -0.000000 0.007790
22.01721 12.71164 4.49467 -0.000000 -0.000000 -0.007790
18.34802 10.59323 7.49055 -0.006360 -0.003672 -0.002597
25.68639 14.83005 10.48643 0.006360 0.003672 0.002597
7.33907 12.71164 -0.00000 0.000000 -0.000000 0.000000
25.68229 14.82767 5.99596 -0.010347 -0.005974 0.008449
25.68229 10.59561 11.98101 -0.010347 0.005974 -0.008449
22.01721 8.47957 5.99596 0.000000 0.011948 0.008449
22.01721 16.94371 11.98101 -0.000000 -0.011948 -0.008449
18.35213 14.82767 5.99596 0.010347 -0.005974 0.008449
18.35213 10.59561 11.98101 0.010347 0.005974 -0.008449
14.67814 8.47443 5.99232 -0.000000 -0.000000 0.000000
7.33907 4.23721 2.99616 0.000000 -0.000000 0.000000
7.33907 2.04113 1.44330 -0.000000 -0.025922 -0.018330
7.33907 6.43330 4.54903 0.000000 0.025922 0.018330
5.43720 3.13917 4.54903 -0.022449 -0.012961 0.018330
9.24093 5.33526 1.44330 0.022449 0.012961 -0.018330
5.43720 5.33526 1.44330 -0.022449 0.012961 -0.018330
9.24093 3.13917 4.54903 0.022449 -0.012961 0.018330
11.00850 4.18908 7.45624 0.005523 -0.029167 -0.013860
11.00871 8.52256 10.52074 -0.005523 0.029167 0.013860
9.13177 5.27223 10.52091 -0.025330 -0.014624 0.020682
12.88543 7.43941 7.45606 0.025330 0.014624 -0.020682
9.13210 7.43910 7.45624 -0.022498 0.019366 -0.013860
12.88511 5.27254 10.52074 0.022498 -0.019366 0.013860
11.00850 8.42617 1.46409 0.005523 -0.022789 -0.022879
11.00871 12.75990 4.52824 -0.005523 0.022789 0.022879
9.13210 9.50951 4.52824 -0.022498 -0.006612 0.022879
12.88511 11.67656 1.46409 0.022498 0.006612 -0.022879
9.13177 11.67662 1.46374 -0.025330 0.014624 -0.020682
12.88543 9.50945 4.52859 0.025330 -0.014624 0.020682
14.67814 10.54446 7.45606 -0.000000 -0.029249 -0.020682
14.67814 14.87882 10.52091 0.000000 0.029249 0.020682
12.80173 11.62818 10.52074 -0.028020 -0.009800 0.013860
16.55454 13.79510 7.45624 0.028020 0.009800 -0.013860
12.80173 13.79510 7.45624 -0.028020 0.009800 -0.013860
16.55454 11.62818 10.52074 0.028020 -0.009800 0.013860
14.67814 2.07004 1.46374 -0.000000 -0.029249 -0.020682
14.67814 6.40439 4.52859 0.000000 0.029249 0.020682
12.80152 3.15387 4.52824 -0.016975 -0.016178 0.022879
16.55475 5.32055 1.46409 0.016975 0.016178 -0.022879
12.80152 5.32055 1.46409 -0.016975 0.016178 -0.022879
16.55475 3.15387 4.52824 0.016975 -0.016178 0.022879
18.34778 4.18908 7.45624 -0.005523 -0.029167 -0.013860
18.34757 8.52256 10.52074 0.005523 0.029167 0.013860
16.47116 5.27254 10.52074 -0.022498 -0.019366 0.013860
20.22418 7.43910 7.45624 0.022498 0.019366 -0.013860
16.47084 7.43941 7.45606 -0.025330 0.014624 -0.020682
20.22450 5.27223 10.52091 0.025330 -0.014624 0.020682
18.34778 8.42617 1.46409 -0.005523 -0.022789 -0.022879
18.34757 12.75990 4.52824 0.005523 0.022789 0.022879
16.47084 9.50945 4.52859 -0.025330 -0.014624 0.020682
20.22450 11.67662 1.46374 0.025330 0.014624 -0.020682
16.47116 11.67656 1.46409 -0.022498 0.006612 -0.022879
20.22418 9.50951 4.52824 0.022498 -0.006612 0.022879
22.01721 10.54273 7.45484 0.000000 0.011807 0.008349
22.01721 14.88055 10.52214 -0.000000 -0.011807 -0.008349
20.13888 11.62719 10.52214 0.010225 0.005904 -0.008349
23.89553 13.79609 7.45484 -0.010225 -0.005904 0.008349
20.13888 13.79609 7.45484 0.010225 -0.005904 0.008349
23.89553 11.62719 10.52214 -0.010225 0.005904 -0.008349
11.00860 6.35582 8.98849 0.000000 -0.000000 0.000000
11.00860 10.59303 2.99616 0.000000 -0.000000 0.000000
14.67814 12.71164 8.98849 0.000000 -0.000000 0.000000
14.67814 4.23721 2.99616 0.000000 -0.000000 0.000000
18.34767 6.35582 8.98849 0.000000 -0.000000 0.000000
18.34767 10.59303 2.99616 -0.000000 -0.000000 0.000000
22.01721 12.71164 8.98849 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.6702746258 eV
energy without entropy= -273.6702746258 energy(sigma->0) = -273.67027463
d Force = 0.7663211E-01[-0.287E-01, 0.182E+00] d Energy = 0.7029606E-01 0.634E-02
d Force = 0.6857109E+02[ 0.622E+02, 0.750E+02] d Ewald = 0.1999405E+03-0.131E+03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1575: real time 0.1582
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0733: real time 0.0750
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.0745: real time 0.0747
ORTHCH: cpu time 6.4757: real time 6.5084
LOOP+: cpu time 603.8613: real time 606.6969
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.1482: real time 0.1492
SETDIJ: cpu time 0.0093: real time 0.0094
EDDAV: cpu time 45.0609: real time 45.2704
CHARGE: cpu time 1.0837: real time 1.0881
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 46.3061: real time 46.5211
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1547921E-01 (-0.2078924E+00)
number of electron 668.0000033 magnetization
augmentation part 21.7318454 magnetization
free energy = -0.273685755282E+03 energy without entropy= -0.273685755282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.1479: real time 0.1487
SETDIJ: cpu time 0.0089: real time 0.0090
EDDAV: cpu time 52.6021: real time 52.8453
CHARGE: cpu time 1.0845: real time 1.0889
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 53.8475: real time 54.0961
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.8220696E-02 (-0.1535650E-01)
number of electron 668.0000033 magnetization
augmentation part 21.6593299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
0.8317
free energy = -0.273677534586E+03 energy without entropy= -0.273677534586E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.1471: real time 0.1524
SETDIJ: cpu time 0.0115: real time 0.0115
EDDAV: cpu time 56.1388: real time 56.3919
CHARGE: cpu time 1.0853: real time 1.0898
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 57.3869: real time 57.6499
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.2235178E-02 (-0.6953930E-03)
number of electron 668.0000033 magnetization
augmentation part 21.6685544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
1.2549 1.2549
free energy = -0.273675299407E+03 energy without entropy= -0.273675299407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.1469: real time 0.1477
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 56.0682: real time 56.3265
CHARGE: cpu time 1.0851: real time 1.0895
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 57.3130: real time 57.5766
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.9157109E-03 (-0.3778058E-03)
number of electron 668.0000033 magnetization
augmentation part 21.6713760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
1.4710 1.4710 0.6868
free energy = -0.273674383696E+03 energy without entropy= -0.273674383696E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.1463: real time 0.1530
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 48.0026: real time 48.2196
CHARGE: cpu time 1.0847: real time 1.0891
MIXING: cpu time 0.0044: real time 0.0045
LOOP: cpu time 49.2467: real time 49.4749
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.1013638E-04 (-0.5638724E-04)
number of electron 668.0000033 magnetization
augmentation part 21.6707086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
1.8945 0.9711 1.0566 1.0566
free energy = -0.273674373560E+03 energy without entropy= -0.273674373560E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1498
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 44.2304: real time 44.4296
CHARGE: cpu time 1.0853: real time 1.0897
MIXING: cpu time 0.0051: real time 0.0051
LOOP: cpu time 45.4783: real time 45.6828
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1896666E-04 (-0.1968910E-05)
number of electron 668.0000033 magnetization
augmentation part 21.6712731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.5835 1.6792 0.8691 0.9566 1.4410
free energy = -0.273674354593E+03 energy without entropy= -0.273674354593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.1486: real time 0.1542
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 48.0782: real time 48.2951
CHARGE: cpu time 1.0856: real time 1.0900
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 49.3259: real time 49.5528
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.3219438E-04 (-0.4352607E-05)
number of electron 668.0000033 magnetization
augmentation part 21.6725720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.7510 1.7761 1.0823 0.9906 0.9906 0.8128
free energy = -0.273674322399E+03 energy without entropy= -0.273674322399E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1486
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 32.8267: real time 32.9745
LOOP: cpu time 32.9836: real time 33.1324
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.1966997E-05 (-0.6398783E-06)
number of electron 668.0000033 magnetization
augmentation part 21.6725720 magnetization
free energy = -0.273674320432E+03 energy without entropy= -0.273674320432E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.8465 2 -47.8465 3 -47.8465 4 -47.8465 5 -47.8465
6 -47.8465 7 -47.8395 8 -47.8395 9 -47.8465 10 -47.8465
11 -47.8395 12 -47.8395 13 -47.8395 14 -47.8395 15 -47.8395
16 -47.8395 17 -98.6427 18 -98.6519 19 -98.6519 20 -98.6519
21 -98.6519 22 -98.6519 23 -98.6519 24 -98.6427 25 -46.2226
26 -92.8821 27 -92.8821 28 -92.8821 29 -92.8821 30 -92.8821
31 -92.8821 32 -92.9300 33 -92.9300 34 -92.9351 35 -92.9351
36 -92.9300 37 -92.9300 38 -92.9300 39 -92.9300 40 -92.9300
41 -92.9300 42 -92.9351 43 -92.9351 44 -92.9351 45 -92.9351
46 -92.9300 47 -92.9300 48 -92.9300 49 -92.9300 50 -92.9351
51 -92.9351 52 -92.9300 53 -92.9300 54 -92.9300 55 -92.9300
56 -92.9300 57 -92.9300 58 -92.9300 59 -92.9300 60 -92.9351
61 -92.9351 62 -92.9300 63 -92.9300 64 -92.9351 65 -92.9351
66 -92.9300 67 -92.9300 68 -92.9625 69 -92.9625 70 -92.9625
71 -92.9625 72 -92.9625 73 -92.9625 74 -75.0962 75 -75.0962
76 -75.0962 77 -75.0962 78 -75.0962 79 -75.0962 80 -75.1276
E-fermi : 1.8768 XC(G=0): -8.8423 alpha+bet : -8.9958
val. band max: 1.6054753784 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5364528847 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9309775063
Fermi energy: 1.8767662804
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.5630 2.00000
3 -20.5630 2.00000
4 -18.1628 2.00000
5 -18.1543 2.00000
6 -18.1543 2.00000
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20 -13.1413 2.00000
21 -13.1196 2.00000
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27 -13.0539 2.00000
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256 -0.2659 2.00000
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260 -0.2397 2.00000
261 -0.2163 2.00000
262 -0.2163 2.00000
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264 -0.1915 2.00000
265 -0.1915 2.00000
266 -0.1330 2.00000
267 -0.1330 2.00000
268 -0.1330 2.00000
269 -0.0916 2.00000
270 -0.0734 2.00000
271 -0.0734 2.00000
272 -0.0734 2.00000
273 -0.0702 2.00000
274 -0.0702 2.00000
275 -0.0702 2.00000
276 -0.0602 2.00000
277 -0.0602 2.00000
278 -0.0602 2.00000
279 0.0453 2.00000
280 0.0453 2.00000
281 0.0453 2.00000
282 0.0968 2.00000
283 0.1025 2.00000
284 0.1025 2.00000
285 0.1025 2.00000
286 0.1124 2.00000
287 0.1503 2.00000
288 0.1503 2.00000
289 0.1503 2.00000
290 0.1870 2.00000
291 0.1870 2.00000
292 0.1870 2.00000
293 0.1981 2.00000
294 0.1981 2.00000
295 0.2205 2.00000
296 0.2205 2.00000
297 0.2205 2.00000
298 0.2422 2.00000
299 0.2422 2.00000
300 0.2422 2.00000
301 0.2423 2.00000
302 0.2922 2.00000
303 0.2922 2.00000
304 0.2922 2.00000
305 0.2922 2.00000
306 0.2922 2.00000
307 0.2993 2.00000
308 0.2993 2.00000
309 0.2993 2.00000
310 0.4339 2.00000
311 0.4339 2.00000
312 0.4339 2.00000
313 0.4480 2.00000
314 0.4480 2.00000
315 0.4964 2.00000
316 0.4964 2.00000
317 0.4964 2.00000
318 0.5025 2.00000
319 0.5025 2.00000
320 0.5025 2.00000
321 0.5174 2.00000
322 0.5174 2.00000
323 0.5174 2.00000
324 1.0132 2.00000
325 1.0132 2.00000
326 1.0132 2.00000
327 1.0203 2.00000
328 1.0203 2.00000
329 1.0203 2.00000
330 1.4107 2.00000
331 1.4107 2.00000
332 1.6039 2.00000
333 1.6055 2.00000
334 1.6055 2.00000
335 2.5365 0.00000
336 4.1802 0.00000
337 4.2643 0.00000
338 4.2643 0.00000
339 4.2643 0.00000
340 4.9498 0.00000
341 4.9498 0.00000
342 5.0345 0.00000
343 5.4314 0.00000
344 5.4314 0.00000
345 5.4314 0.00000
346 6.0620 0.00000
347 6.5762 0.00000
348 6.5926 0.00000
349 6.5926 0.00000
350 6.5926 0.00000
351 6.8753 0.00000
352 6.8753 0.00000
353 7.3616 0.00000
354 7.3616 0.00000
355 7.8079 0.00000
356 7.8079 0.00000
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358 7.8200 0.00000
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362 7.8645 0.00000
363 7.9176 0.00000
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366 7.9247 0.00000
367 7.9247 0.00000
368 7.9247 0.00000
369 7.9598 0.00000
370 7.9598 0.00000
371 7.9609 0.00000
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373 7.9609 0.00000
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376 7.9840 0.00000
377 7.9948 0.00000
378 7.9948 0.00000
379 7.9948 0.00000
380 8.0500 0.00000
381 8.0500 0.00000
382 8.0500 0.00000
383 8.0731 0.00000
384 8.0731 0.00000
385 8.0808 0.00000
386 8.0808 0.00000
387 8.0808 0.00000
388 8.1051 0.00000
389 8.1051 0.00000
390 8.1051 0.00000
391 8.1875 0.00000
392 8.1875 0.00000
393 8.1875 0.00000
394 8.2138 0.00000
395 8.2728 0.00000
396 8.5977 0.00000
397 8.5977 0.00000
398 8.6405 0.00000
399 8.6477 0.00000
400 8.6477 0.00000
401 8.6590 0.00000
402 8.7633 0.00000
403 8.7633 0.00000
404 8.7633 0.00000
405 8.8263 0.00000
406 8.8263 0.00000
407 8.8263 0.00000
408 8.8508 0.00000
409 8.8508 0.00000
410 8.8629 0.00000
411 8.8629 0.00000
412 8.8629 0.00000
413 8.9681 0.00000
414 8.9681 0.00000
415 8.9681 0.00000
416 9.0703 0.00000
417 9.0722 0.00000
418 9.0722 0.00000
419 9.1159 0.00000
420 9.1159 0.00000
421 9.1214 0.00000
422 9.1214 0.00000
423 9.1214 0.00000
424 9.1420 0.00000
425 9.1420 0.00000
426 9.1420 0.00000
427 9.3080 0.00000
428 9.3144 0.00000
429 9.3144 0.00000
430 9.3144 0.00000
431 9.4602 0.00000
432 9.4866 0.00000
433 9.4866 0.00000
434 9.4866 0.00000
435 9.5804 0.00000
436 9.5804 0.00000
437 9.5804 0.00000
438 9.6122 0.00000
439 9.6122 0.00000
440 9.6122 0.00000
441 9.6150 0.00000
442 9.6150 0.00000
443 9.6150 0.00000
444 9.7331 0.00000
445 9.7343 0.00000
446 9.7361 0.00000
447 9.7868 0.00000
448 9.8106 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
1 -20.5630 2.00000
2 -20.5630 2.00000
3 -20.5630 2.00000
4 -18.1611 2.00000
5 -18.1563 2.00000
6 -18.1543 2.00000
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9 -18.1510 2.00000
10 -18.1510 2.00000
11 -18.1495 2.00000
12 -18.1480 2.00000
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17 -18.1426 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.0830: real time 1.0869
FORLOC: cpu time 0.0495: real time 0.0497
FORNL : cpu time 13.0274: real time 13.1280
STRESS: cpu time 55.4667: real time 55.7496
FORCOR: cpu time 0.1674: real time 0.1681
FORHAR: cpu time 0.0722: real time 0.0725
MIXING: cpu time 0.0043: real time 0.0044
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1727.27597 1727.27597 1727.27597
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Hartree 4326.97070 4326.97070 4326.97070 0.00000 0.00000 0.00000
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 0.8952087 0.8952087 0.8952087 0.0000000 0.0000000 0.0000000
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 500.00
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length of vectors
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-----------------------------------------------------------------------------------------------
0.108E-10 0.226E-10 -.124E-09 0.198E-12 -.255E-12 -.130E-12 0.244E-14 0.555E-16 -.172E-14 -.619E-11 -.323E-11 -.258E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66849 2.11801 1.49766 -0.015444 -0.008917 -0.006305
11.01946 6.36209 4.49868 0.015444 0.008917 0.006305
7.34398 4.24005 7.49970 0.000000 -0.000000 0.018916
14.68796 8.48010 10.48930 -0.000000 -0.000000 -0.018916
7.34398 8.48413 1.49766 0.000000 0.017834 -0.006305
14.68796 12.71611 4.49868 -0.000000 -0.017834 0.006305
11.01566 10.60030 7.49554 0.005260 -0.003037 -0.002147
18.36025 14.83999 10.49346 -0.005260 0.003037 0.002147
11.01946 2.11801 1.49766 0.015444 -0.008917 -0.006305
18.35645 6.36209 4.49868 -0.015444 0.008917 0.006305
14.68796 4.23970 7.49554 0.000000 0.006074 -0.002147
22.03194 8.48045 10.49346 -0.000000 -0.006074 0.002147
14.68796 8.48010 1.49871 0.000000 -0.000000 0.006442
22.03194 12.72014 4.49762 -0.000000 -0.000000 -0.006442
18.36025 10.60030 7.49554 -0.005260 -0.003037 -0.002147
25.70362 14.83999 10.49346 0.005260 0.003037 0.002147
0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000
25.70029 14.83807 5.99930 -0.016144 -0.009321 0.013182
25.70029 10.60222 11.98970 -0.016144 0.009321 -0.013182
22.03194 8.48429 5.99930 0.000000 0.018642 0.013182
22.03194 16.95599 11.98970 -0.000000 -0.018642 -0.013182
18.36358 14.83807 5.99930 0.016144 -0.009321 0.013182
18.36358 10.60222 11.98970 0.016144 0.009321 -0.013182
14.68796 8.48010 5.99633 -0.000000 -0.000000 0.000000
7.34398 4.24005 2.99817 -0.000000 -0.000000 0.000000
7.34398 2.04050 1.44285 -0.000000 -0.005988 -0.004234
7.34398 6.43959 4.55348 0.000000 0.005988 0.004234
5.43912 3.14028 4.55348 -0.005186 -0.002994 0.004234
9.24884 5.33982 1.44285 0.005186 0.002994 -0.004234
5.43912 5.33982 1.44285 -0.005186 0.002994 -0.004234
9.24884 3.14028 4.55348 0.005186 -0.002994 0.004234
11.01587 4.18815 7.45860 0.004970 0.001699 0.007288
11.01607 8.53199 10.53040 -0.004970 -0.001699 -0.007288
9.13472 5.27393 10.53053 0.000853 0.000492 -0.000696
12.89721 7.44621 7.45847 -0.000853 -0.000492 0.000696
9.13498 7.44594 7.45860 0.003956 0.003455 0.007288
12.89696 5.27420 10.53040 -0.003956 -0.003455 -0.007288
11.01587 8.42808 1.46243 0.004970 0.007437 -0.000828
11.01607 12.77216 4.53391 -0.004970 -0.007437 0.000828
9.13498 9.51401 4.53391 0.003956 0.008023 0.000828
12.89696 11.68623 1.46243 -0.003956 -0.008023 -0.000828
9.13472 11.68626 1.46214 0.000853 -0.000492 0.000696
12.89721 9.51398 4.53420 -0.000853 0.000492 -0.000696
14.68796 10.54787 7.45847 0.000000 0.000984 0.000696
14.68796 14.89242 10.53053 -0.000000 -0.000984 -0.000696
12.80707 11.63410 10.53040 -0.001014 0.005153 -0.007288
16.56885 13.80619 7.45860 0.001014 -0.005153 0.007288
12.80707 13.80619 7.45860 -0.001014 -0.005153 0.007288
16.56885 11.63410 10.53040 0.001014 0.005153 -0.007288
14.68796 2.06777 1.46214 0.000000 0.000984 0.000696
14.68796 6.41232 4.53420 -0.000000 -0.000984 -0.000696
12.80687 3.15412 4.53391 0.008926 -0.000585 0.000828
16.56905 5.32598 1.46243 -0.008926 0.000585 -0.000828
12.80687 5.32598 1.46243 0.008926 0.000585 -0.000828
16.56905 3.15412 4.53391 -0.008926 -0.000585 0.000828
18.36005 4.18815 7.45860 -0.004970 0.001699 0.007288
18.35985 8.53199 10.53040 0.004970 -0.001699 -0.007288
16.47896 5.27420 10.53040 0.003956 -0.003455 -0.007288
20.24094 7.44594 7.45860 -0.003956 0.003455 0.007288
16.47870 7.44621 7.45847 0.000853 -0.000492 0.000696
20.24119 5.27393 10.53053 -0.000853 0.000492 -0.000696
18.36005 8.42808 1.46243 -0.004970 0.007437 -0.000828
18.35985 12.77216 4.53391 0.004970 -0.007437 0.000828
16.47870 9.51398 4.53420 0.000853 0.000492 -0.000696
20.24119 11.68626 1.46214 -0.000853 -0.000492 0.000696
16.47896 11.68623 1.46243 0.003956 -0.008023 -0.000828
20.24094 9.51401 4.53391 -0.003956 0.008023 0.000828
22.03194 10.54635 7.45739 0.000000 0.036124 0.025544
22.03194 14.89394 10.53161 -0.000000 -0.036124 -0.025544
20.14937 11.63325 10.53161 0.031285 0.018062 -0.025544
23.91450 13.80704 7.45739 -0.031285 -0.018062 0.025544
20.14937 13.80704 7.45739 0.031285 -0.018062 0.025544
23.91450 11.63325 10.53161 -0.031285 0.018062 -0.025544
11.01597 6.36007 8.99450 -0.000000 -0.000000 0.000000
11.01597 10.60012 2.99817 -0.000000 -0.000000 0.000000
14.68796 12.72014 8.99450 -0.000000 -0.000000 0.000000
14.68796 4.24005 2.99817 -0.000000 -0.000000 0.000000
18.35995 6.36007 8.99450 -0.000000 -0.000000 0.000000
18.35995 10.60012 2.99817 -0.000000 -0.000000 0.000000
22.03194 12.72014 8.99450 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.6743204320 eV
energy without entropy= -273.6743204320 energy(sigma->0) = -273.67432043
d Force = 0.1712375E-02[-0.192E-02, 0.534E-02] d Energy = 0.4045806E-02-0.233E-02
d Force =-0.1178385E+02[-0.120E+02,-0.116E+02] d Ewald =-0.3617078E+02 0.244E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1572: real time 0.1578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0734: real time 0.0750
FEWALD: cpu time 0.0017: real time 0.0017
GENKIN: cpu time 0.0744: real time 0.0746
ORTHCH: cpu time 6.4809: real time 6.5126
LOOP+: cpu time 468.7209: real time 470.9463
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.1447: real time 0.1458
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 53.7768: real time 54.0182
CHARGE: cpu time 1.0838: real time 1.0883
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 55.0180: real time 55.2650
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.2588297E-01 (-0.7150955E-01)
number of electron 668.0000026 magnetization
augmentation part 21.7143700 magnetization
free energy = -0.273700205373E+03 energy without entropy= -0.273700205373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.1479: real time 0.1548
SETDIJ: cpu time 0.0091: real time 0.0091
EDDAV: cpu time 50.9115: real time 51.1395
CHARGE: cpu time 1.0857: real time 1.0902
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 52.1581: real time 52.3976
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2044867E-01 (-0.6675647E-02)
number of electron 668.0000026 magnetization
augmentation part 21.6688137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
1.0602
free energy = -0.273679756698E+03 energy without entropy= -0.273679756698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1478
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 56.0981: real time 56.3499
CHARGE: cpu time 1.0856: real time 1.0900
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 57.3434: real time 57.6005
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.2946267E-02 (-0.8273578E-03)
number of electron 668.0000026 magnetization
augmentation part 21.6709152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
1.3266 1.3266
free energy = -0.273676810432E+03 energy without entropy= -0.273676810432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.1482: real time 0.1535
SETDIJ: cpu time 0.0094: real time 0.0094
EDDAV: cpu time 59.5295: real time 59.7924
CHARGE: cpu time 1.0850: real time 1.0894
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 60.7762: real time 61.0490
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.4863378E-03 (-0.9421251E-04)
number of electron 668.0000026 magnetization
augmentation part 21.6771535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
1.0788 1.6169 1.9955
free energy = -0.273676324094E+03 energy without entropy= -0.273676324094E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.1481: real time 0.1546
SETDIJ: cpu time 0.0092: real time 0.0092
EDDAV: cpu time 57.8597: real time 58.1172
CHARGE: cpu time 1.0877: real time 1.0921
MIXING: cpu time 0.0043: real time 0.0044
LOOP: cpu time 59.1090: real time 59.3774
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.9049517E-04 (-0.2358814E-04)
number of electron 668.0000026 magnetization
augmentation part 21.6765021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.3431 1.0383 1.0383 1.6017
free energy = -0.273676233599E+03 energy without entropy= -0.273676233599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.1481: real time 0.1489
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 37.8821: real time 38.0500
CHARGE: cpu time 1.0854: real time 1.0898
MIXING: cpu time 0.0044: real time 0.0044
LOOP: cpu time 39.1287: real time 39.3019
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1186648E-04 (-0.1334409E-05)
number of electron 668.0000026 magnetization
augmentation part 21.6771323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.2644 1.9646 1.5320 0.9844 0.9844
free energy = -0.273676221732E+03 energy without entropy= -0.273676221732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.1472: real time 0.1541
SETDIJ: cpu time 0.0095: real time 0.0095
EDDAV: cpu time 32.8131: real time 32.9626
LOOP: cpu time 32.9701: real time 33.1267
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.5928159E-06 (-0.4015533E-06)
number of electron 668.0000026 magnetization
augmentation part 21.6771323 magnetization
free energy = -0.273676221140E+03 energy without entropy= -0.273676221140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.8669 2 -47.8669 3 -47.8669 4 -47.8669 5 -47.8669
6 -47.8669 7 -47.8598 8 -47.8598 9 -47.8669 10 -47.8669
11 -47.8598 12 -47.8598 13 -47.8598 14 -47.8598 15 -47.8598
16 -47.8598 17 -98.6644 18 -98.6731 19 -98.6731 20 -98.6731
21 -98.6731 22 -98.6731 23 -98.6731 24 -98.6644 25 -46.2413
26 -92.8930 27 -92.8930 28 -92.8930 29 -92.8930 30 -92.8930
31 -92.8930 32 -92.9455 33 -92.9455 34 -92.9513 35 -92.9513
36 -92.9455 37 -92.9455 38 -92.9455 39 -92.9455 40 -92.9455
41 -92.9455 42 -92.9513 43 -92.9513 44 -92.9513 45 -92.9513
46 -92.9455 47 -92.9455 48 -92.9455 49 -92.9455 50 -92.9513
51 -92.9513 52 -92.9455 53 -92.9455 54 -92.9455 55 -92.9455
56 -92.9455 57 -92.9455 58 -92.9455 59 -92.9455 60 -92.9513
61 -92.9513 62 -92.9455 63 -92.9455 64 -92.9513 65 -92.9513
66 -92.9455 67 -92.9455 68 -92.9762 69 -92.9762 70 -92.9762
71 -92.9762 72 -92.9762 73 -92.9762 74 -75.1143 75 -75.1143
76 -75.1143 77 -75.1143 78 -75.1143 79 -75.1143 80 -75.1440
E-fermi : 1.8478 XC(G=0): -8.8315 alpha+bet : -8.9753
val. band max: 1.5805603819 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5087991492 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9282387673
Fermi energy: 1.8477647693
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.5812 2.00000
3 -20.5812 2.00000
4 -18.1825 2.00000
5 -18.1741 2.00000
6 -18.1741 2.00000
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8 -18.1707 2.00000
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11 -18.1699 2.00000
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19 -18.1575 2.00000
20 -13.1504 2.00000
21 -13.1318 2.00000
22 -13.1318 2.00000
23 -13.0840 2.00000
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25 -13.0840 2.00000
26 -13.0639 2.00000
27 -13.0639 2.00000
28 -13.0600 2.00000
29 -13.0600 2.00000
30 -13.0600 2.00000
31 -13.0579 2.00000
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33 -13.0402 2.00000
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35 -13.0401 2.00000
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258 -0.2528 2.00000
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261 -0.2322 2.00000
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265 -0.2079 2.00000
266 -0.1468 2.00000
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268 -0.1468 2.00000
269 -0.1122 2.00000
270 -0.0880 2.00000
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272 -0.0880 2.00000
273 -0.0849 2.00000
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275 -0.0849 2.00000
276 -0.0771 2.00000
277 -0.0771 2.00000
278 -0.0771 2.00000
279 0.0288 2.00000
280 0.0288 2.00000
281 0.0288 2.00000
282 0.0791 2.00000
283 0.0879 2.00000
284 0.0879 2.00000
285 0.0879 2.00000
286 0.0974 2.00000
287 0.1328 2.00000
288 0.1328 2.00000
289 0.1328 2.00000
290 0.1704 2.00000
291 0.1704 2.00000
292 0.1704 2.00000
293 0.1808 2.00000
294 0.1808 2.00000
295 0.2022 2.00000
296 0.2022 2.00000
297 0.2022 2.00000
298 0.2263 2.00000
299 0.2267 2.00000
300 0.2267 2.00000
301 0.2267 2.00000
302 0.2751 2.00000
303 0.2751 2.00000
304 0.2752 2.00000
305 0.2752 2.00000
306 0.2752 2.00000
307 0.2838 2.00000
308 0.2838 2.00000
309 0.2838 2.00000
310 0.4167 2.00000
311 0.4167 2.00000
312 0.4167 2.00000
313 0.4306 2.00000
314 0.4306 2.00000
315 0.4799 2.00000
316 0.4799 2.00000
317 0.4799 2.00000
318 0.4835 2.00000
319 0.4835 2.00000
320 0.4835 2.00000
321 0.5006 2.00000
322 0.5006 2.00000
323 0.5006 2.00000
324 0.9911 2.00000
325 0.9911 2.00000
326 0.9911 2.00000
327 0.9990 2.00000
328 0.9990 2.00000
329 0.9990 2.00000
330 1.3924 2.00000
331 1.3924 2.00000
332 1.5797 2.00000
333 1.5806 2.00000
334 1.5806 2.00000
335 2.5088 0.00000
336 4.1503 0.00000
337 4.2310 0.00000
338 4.2310 0.00000
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340 4.9146 0.00000
341 4.9146 0.00000
342 5.0026 0.00000
343 5.4045 0.00000
344 5.4045 0.00000
345 5.4045 0.00000
346 6.0414 0.00000
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348 6.5717 0.00000
349 6.5717 0.00000
350 6.5717 0.00000
351 6.8612 0.00000
352 6.8612 0.00000
353 7.3258 0.00000
354 7.3258 0.00000
355 7.7858 0.00000
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358 7.7978 0.00000
359 7.8011 0.00000
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366 7.9015 0.00000
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369 7.9415 0.00000
370 7.9415 0.00000
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377 7.9741 0.00000
378 7.9741 0.00000
379 7.9741 0.00000
380 8.0315 0.00000
381 8.0315 0.00000
382 8.0315 0.00000
383 8.0531 0.00000
384 8.0531 0.00000
385 8.0597 0.00000
386 8.0597 0.00000
387 8.0597 0.00000
388 8.0878 0.00000
389 8.0878 0.00000
390 8.0878 0.00000
391 8.1686 0.00000
392 8.1686 0.00000
393 8.1686 0.00000
394 8.1868 0.00000
395 8.2526 0.00000
396 8.5769 0.00000
397 8.5769 0.00000
398 8.6191 0.00000
399 8.6309 0.00000
400 8.6309 0.00000
401 8.6414 0.00000
402 8.7330 0.00000
403 8.7330 0.00000
404 8.7330 0.00000
405 8.8035 0.00000
406 8.8035 0.00000
407 8.8035 0.00000
408 8.8262 0.00000
409 8.8262 0.00000
410 8.8379 0.00000
411 8.8379 0.00000
412 8.8379 0.00000
413 8.9487 0.00000
414 8.9487 0.00000
415 8.9487 0.00000
416 9.0436 0.00000
417 9.0505 0.00000
418 9.0505 0.00000
419 9.0930 0.00000
420 9.0930 0.00000
421 9.0994 0.00000
422 9.0994 0.00000
423 9.0994 0.00000
424 9.1214 0.00000
425 9.1214 0.00000
426 9.1214 0.00000
427 9.2778 0.00000
428 9.2917 0.00000
429 9.2917 0.00000
430 9.2917 0.00000
431 9.4373 0.00000
432 9.4659 0.00000
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446 9.7107 0.00000
447 9.7548 0.00000
448 9.7778 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
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2 -20.5812 2.00000
3 -20.5812 2.00000
4 -18.1808 2.00000
5 -18.1761 2.00000
6 -18.1741 2.00000
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FORLOC: cpu time 0.0491: real time 0.0492
FORNL : cpu time 13.0198: real time 13.1204
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-.405E+02 -.234E+02 0.331E+02 0.410E+02 0.237E+02 -.335E+02 -.474E+00 -.274E+00 0.387E+00 -.147E-03 -.851E-04 0.120E-03
0.405E+02 0.234E+02 -.331E+02 -.410E+02 -.237E+02 0.335E+02 0.474E+00 0.274E+00 -.387E+00 0.147E-03 0.851E-04 -.120E-03
-.375E+02 0.284E+02 -.259E+02 0.380E+02 -.287E+02 0.262E+02 -.464E+00 0.302E+00 -.355E+00 -.143E-03 -.233E-03 -.340E-03
0.375E+02 -.284E+02 0.259E+02 -.380E+02 0.287E+02 -.262E+02 0.464E+00 -.302E+00 0.355E+00 0.143E-03 0.233E-03 0.340E-03
0.581E+01 -.400E+02 -.354E+02 -.583E+01 0.405E+02 0.358E+02 0.295E-01 -.519E+00 -.403E+00 -.273E-03 -.323E-03 0.106E-03
-.581E+01 0.400E+02 0.354E+02 0.583E+01 -.405E+02 -.358E+02 -.295E-01 0.519E+00 0.403E+00 0.273E-03 0.323E-03 -.106E-03
-.375E+02 -.149E+02 0.354E+02 0.380E+02 0.152E+02 -.358E+02 -.464E+00 -.234E+00 0.403E+00 -.143E-03 -.398E-03 -.106E-03
0.375E+02 0.149E+02 -.354E+02 -.380E+02 -.152E+02 0.358E+02 0.464E+00 0.234E+00 -.403E+00 0.143E-03 0.398E-03 0.106E-03
-.405E+02 0.234E+02 -.331E+02 0.410E+02 -.237E+02 0.335E+02 -.474E+00 0.274E+00 -.387E+00 -.147E-03 0.851E-04 -.120E-03
0.405E+02 -.234E+02 0.331E+02 -.410E+02 0.237E+02 -.335E+02 0.474E+00 -.274E+00 0.387E+00 0.147E-03 -.851E-04 0.120E-03
-.572E-06 -.468E+02 -.331E+02 0.297E-07 0.473E+02 0.335E+02 -.305E-09 -.548E+00 -.387E+00 -.765E-08 -.170E-03 -.120E-03
0.572E-06 0.468E+02 0.331E+02 -.297E-07 -.473E+02 -.335E+02 0.305E-09 0.548E+00 0.387E+00 0.766E-08 0.170E-03 0.120E-03
-.433E+02 -.183E+02 0.259E+02 0.438E+02 0.186E+02 -.262E+02 -.494E+00 -.251E+00 0.355E+00 0.130E-03 -.240E-03 0.340E-03
0.433E+02 0.183E+02 -.259E+02 -.438E+02 -.186E+02 0.262E+02 0.494E+00 0.251E+00 -.355E+00 -.130E-03 0.240E-03 -.340E-03
-.433E+02 0.183E+02 -.259E+02 0.438E+02 -.186E+02 0.262E+02 -.494E+00 0.251E+00 -.355E+00 0.130E-03 0.240E-03 -.340E-03
0.433E+02 -.183E+02 0.259E+02 -.438E+02 0.186E+02 -.262E+02 0.494E+00 -.251E+00 0.355E+00 -.130E-03 -.240E-03 0.340E-03
-.561E-06 -.468E+02 -.331E+02 0.219E-07 0.473E+02 0.335E+02 -.305E-09 -.548E+00 -.387E+00 -.779E-08 -.170E-03 -.120E-03
0.561E-06 0.468E+02 0.331E+02 -.219E-07 -.473E+02 -.335E+02 0.305E-09 0.548E+00 0.387E+00 0.780E-08 0.170E-03 0.120E-03
-.317E+02 -.250E+02 0.354E+02 0.321E+02 0.253E+02 -.358E+02 -.435E+00 -.285E+00 0.403E+00 -.416E-03 0.751E-04 -.106E-03
0.317E+02 0.250E+02 -.354E+02 -.321E+02 -.253E+02 0.358E+02 0.435E+00 0.285E+00 -.403E+00 0.416E-03 -.751E-04 0.106E-03
-.317E+02 0.250E+02 -.354E+02 0.321E+02 -.253E+02 0.358E+02 -.435E+00 0.285E+00 -.403E+00 -.416E-03 -.751E-04 0.106E-03
0.317E+02 -.250E+02 0.354E+02 -.321E+02 0.253E+02 -.358E+02 0.435E+00 -.285E+00 0.403E+00 0.416E-03 0.751E-04 -.106E-03
-.581E+01 -.467E+02 -.259E+02 0.583E+01 0.472E+02 0.262E+02 -.295E-01 -.553E+00 -.355E+00 0.273E-03 -.743E-05 -.340E-03
0.581E+01 0.467E+02 0.259E+02 -.583E+01 -.472E+02 -.262E+02 0.295E-01 0.553E+00 0.355E+00 -.273E-03 0.743E-05 0.340E-03
-.375E+02 -.284E+02 0.259E+02 0.380E+02 0.287E+02 -.262E+02 -.464E+00 -.302E+00 0.355E+00 -.143E-03 0.233E-03 0.340E-03
0.375E+02 0.284E+02 -.259E+02 -.380E+02 -.287E+02 0.262E+02 0.464E+00 0.302E+00 -.355E+00 0.143E-03 -.233E-03 -.340E-03
-.405E+02 0.234E+02 -.331E+02 0.410E+02 -.237E+02 0.335E+02 -.474E+00 0.274E+00 -.387E+00 -.147E-03 0.851E-04 -.120E-03
0.405E+02 -.234E+02 0.331E+02 -.410E+02 0.237E+02 -.335E+02 0.474E+00 -.274E+00 0.387E+00 0.147E-03 -.851E-04 0.120E-03
-.581E+01 -.400E+02 -.354E+02 0.583E+01 0.405E+02 0.358E+02 -.295E-01 -.519E+00 -.403E+00 0.273E-03 -.323E-03 0.106E-03
0.581E+01 0.400E+02 0.354E+02 -.583E+01 -.405E+02 -.358E+02 0.295E-01 0.519E+00 0.403E+00 -.273E-03 0.323E-03 -.106E-03
-.405E+02 -.234E+02 0.331E+02 0.410E+02 0.237E+02 -.335E+02 -.474E+00 -.274E+00 0.387E+00 -.147E-03 -.851E-04 0.120E-03
0.405E+02 0.234E+02 -.331E+02 -.410E+02 -.237E+02 0.335E+02 0.474E+00 0.274E+00 -.387E+00 0.147E-03 0.851E-04 -.120E-03
-.375E+02 0.149E+02 -.354E+02 0.380E+02 -.152E+02 0.358E+02 -.464E+00 0.234E+00 -.403E+00 -.143E-03 0.398E-03 0.106E-03
0.375E+02 -.149E+02 0.354E+02 -.380E+02 0.152E+02 -.358E+02 0.464E+00 -.234E+00 0.403E+00 0.143E-03 -.398E-03 -.106E-03
-.584E-06 -.436E+02 -.308E+02 0.242E-07 0.442E+02 0.312E+02 -.302E-09 -.541E+00 -.383E+00 0.141E-08 -.480E-03 -.340E-03
0.584E-06 0.436E+02 0.308E+02 -.242E-07 -.442E+02 -.312E+02 0.302E-09 0.541E+00 0.383E+00 -.141E-08 0.480E-03 0.340E-03
-.378E+02 -.218E+02 0.308E+02 0.383E+02 0.221E+02 -.312E+02 -.469E+00 -.271E+00 0.383E+00 -.416E-03 -.240E-03 0.340E-03
0.378E+02 0.218E+02 -.308E+02 -.383E+02 -.221E+02 0.312E+02 0.469E+00 0.271E+00 -.383E+00 0.416E-03 0.240E-03 -.340E-03
-.378E+02 0.218E+02 -.308E+02 0.383E+02 -.221E+02 0.312E+02 -.469E+00 0.271E+00 -.383E+00 -.416E-03 0.240E-03 -.340E-03
0.378E+02 -.218E+02 0.308E+02 -.383E+02 0.221E+02 -.312E+02 0.469E+00 -.271E+00 0.383E+00 0.416E-03 -.240E-03 0.340E-03
0.196E-11 -.421E-13 0.143E-11 0.498E-14 -.354E-13 -.132E-13 -.157E-22 -.538E-23 -.165E-22 0.882E-12 -.558E-11 -.847E-12
0.818E-12 0.976E-12 -.101E-11 0.322E-13 0.243E-13 -.293E-13 0.331E-23 -.496E-23 0.331E-22 -.857E-12 0.175E-11 -.213E-11
0.378E-11 -.112E-11 0.135E-11 0.649E-14 0.497E-13 0.389E-13 0.496E-23 -.215E-22 0.199E-22 0.552E-11 0.782E-12 -.543E-12
0.994E-11 0.641E-11 -.652E-11 -.513E-13 0.404E-13 0.452E-13 -.414E-24 -.124E-22 -.993E-23 0.576E-11 -.200E-11 0.563E-11
0.528E-11 -.664E-12 0.775E-12 -.381E-14 -.591E-13 -.581E-15 0.124E-23 0.139E-22 -.993E-23 -.135E-11 -.846E-12 -.804E-11
0.165E-11 0.611E-11 -.108E-10 -.166E-13 0.634E-13 -.577E-14 0.199E-22 -.165E-23 -.331E-22 0.118E-11 -.415E-11 0.296E-11
0.105E-10 0.116E-10 0.289E-11 0.128E-13 -.861E-13 0.844E-13 -.165E-23 -.827E-24 0.000E+00 -.717E-11 0.549E-11 -.105E-11
-----------------------------------------------------------------------------------------------
0.467E-10 -.215E-10 0.101E-09 0.354E-12 0.114E-13 -.865E-13 0.278E-15 0.999E-15 -.133E-14 0.232E-11 0.305E-11 -.754E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67031 2.11906 1.49840 -0.013095 -0.007560 -0.005346
11.02881 6.36748 4.50249 0.013095 0.007560 0.005346
7.34956 4.24327 7.50658 0.000000 0.000000 0.016038
14.69912 8.48654 10.49609 -0.000000 -0.000000 -0.016038
7.34956 8.49170 1.49840 0.000000 0.015121 -0.005346
14.69912 12.72465 4.50249 -0.000000 -0.015121 0.005346
11.02438 10.60815 7.50110 0.004214 -0.002433 -0.001721
18.37386 14.85147 10.50157 -0.004214 0.002433 0.001721
11.02881 2.11906 1.49840 0.013095 -0.007560 -0.005346
18.36943 6.36748 4.50249 -0.013095 0.007560 0.005346
14.69912 4.24331 7.50110 0.000000 0.004866 -0.001721
22.04868 8.48650 10.50157 -0.000000 -0.004866 0.001721
14.69912 8.48654 1.50027 0.000000 0.000000 0.005162
22.04868 12.72981 4.50062 -0.000000 0.000000 -0.005162
18.37386 10.60815 7.50110 -0.004214 -0.002433 -0.001721
25.72349 14.85147 10.50157 0.004214 0.002433 0.001721
7.34956 12.72981 -0.00000 0.000000 0.000000 0.000000
25.71883 14.84877 6.00466 -0.014052 -0.008113 0.011474
25.71883 10.61084 11.99800 -0.014052 0.008113 -0.011474
22.04868 8.49188 6.00466 0.000000 0.016226 0.011474
22.04868 16.96774 11.99800 -0.000000 -0.016226 -0.011474
18.37852 14.84877 6.00466 0.014052 -0.008113 0.011474
18.37852 10.61084 11.99800 0.014052 0.008113 -0.011474
14.69912 8.48654 6.00089 0.000000 0.000000 0.000000
7.34956 4.24327 3.00044 0.000000 0.000000 0.000000
7.34956 2.04154 1.44359 -0.000000 -0.018593 -0.013147
7.34956 6.44500 4.55730 0.000000 0.018593 0.013147
5.44281 3.14241 4.55730 -0.016102 -0.009296 0.013147
9.25631 5.34413 1.44359 0.016102 0.009296 -0.013147
5.44281 5.34413 1.44359 -0.016102 0.009296 -0.013147
9.25631 3.14241 4.55730 0.016102 -0.009296 0.013147
11.02456 4.19121 7.46457 0.005179 -0.005425 0.002507
11.02412 8.53860 10.53810 -0.005179 0.005425 -0.002507
9.14152 5.27786 10.53865 -0.003655 -0.002110 0.002984
12.90716 7.45195 7.46402 0.003655 0.002110 -0.002984
9.14197 7.45194 7.46457 -0.002108 0.007198 0.002507
12.90670 5.27787 10.53810 0.002108 -0.007198 -0.002507
11.02456 8.43473 1.46332 0.005179 0.000556 -0.005950
11.02412 12.78162 4.53757 -0.005179 -0.000556 0.005950
9.14197 9.52164 4.53757 -0.002108 0.004763 0.005950
12.90670 11.69471 1.46332 0.002108 -0.004763 -0.005950
9.14152 11.69522 1.46313 -0.003655 0.002110 -0.002984
12.90716 9.52113 4.53776 0.003655 -0.002110 0.002984
14.69912 10.55572 7.46402 -0.000000 -0.004221 -0.002984
14.69912 14.90390 10.53865 0.000000 0.004221 0.002984
12.81653 11.64315 10.53810 -0.007288 0.001773 -0.002507
16.58170 13.81647 7.46457 0.007288 -0.001773 0.002507
12.81653 13.81647 7.46457 -0.007288 -0.001773 0.002507
16.58170 11.64315 10.53810 0.007288 0.001773 -0.002507
14.69912 2.06918 1.46313 -0.000000 -0.004221 -0.002984
14.69912 6.41736 4.53776 0.000000 0.004221 0.002984
12.81697 3.15636 4.53757 0.003071 -0.004208 0.005950
16.58127 5.33018 1.46332 -0.003071 0.004208 -0.005950
12.81697 5.33018 1.46332 0.003071 0.004208 -0.005950
16.58127 3.15636 4.53757 -0.003071 -0.004208 0.005950
18.37368 4.19121 7.46457 -0.005179 -0.005425 0.002507
18.37411 8.53860 10.53810 0.005179 0.005425 -0.002507
16.49153 5.27787 10.53810 -0.002108 -0.007198 -0.002507
20.25626 7.45194 7.46457 0.002108 0.007198 0.002507
16.49108 7.45195 7.46402 -0.003655 0.002110 -0.002984
20.25671 5.27786 10.53865 0.003655 -0.002110 0.002984
18.37368 8.43473 1.46332 -0.005179 0.000556 -0.005950
18.37411 12.78162 4.53757 0.005179 -0.000556 0.005950
16.49108 9.52113 4.53776 -0.003655 -0.002110 0.002984
20.25671 11.69522 1.46313 0.003655 0.002110 -0.002984
16.49153 11.69471 1.46332 -0.002108 -0.004763 -0.005950
20.25626 9.52164 4.53757 0.002108 0.004763 0.005950
22.04868 10.55646 7.46455 0.000000 0.015730 0.011123
22.04868 14.90315 10.53812 -0.000000 -0.015730 -0.011123
20.16650 11.64314 10.53812 0.013623 0.007865 -0.011123
23.93085 13.81648 7.46455 -0.013623 -0.007865 0.011123
20.16650 13.81648 7.46455 0.013623 -0.007865 0.011123
23.93085 11.64314 10.53812 -0.013623 0.007865 -0.011123
11.02434 6.36490 9.00133 0.000000 0.000000 0.000000
11.02434 10.60817 3.00044 0.000000 0.000000 0.000000
14.69912 12.72981 9.00133 0.000000 0.000000 0.000000
14.69912 4.24327 3.00044 0.000000 0.000000 0.000000
18.37390 6.36490 9.00133 0.000000 0.000000 0.000000
18.37390 10.60817 3.00044 0.000000 0.000000 0.000000
22.04868 12.72981 9.00133 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.6762211395 eV
energy without entropy= -273.6762211395 energy(sigma->0) = -273.67622114
d Force = 0.9960574E-03[ 0.805E-03, 0.119E-02] d Energy = 0.1900708E-02-0.905E-03
d Force =-0.1451920E+00[-0.158E+00,-0.133E+00] d Ewald =-0.2781974E+02 0.277E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1570: real time 0.1576
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001901 1 .order -0.001733 -0.003226 -0.000239
(g-gl).g =-0.267E-02 g.g = 0.243E-02 gl.gl = 0.171E+00
g(Force) = 0.981E-03 g(Stress)= 0.145E-02 ortho = 0.382E-03
gamma = -0.01565
trial = 1.33032
opt step = 1.40889 (harmonic = 1.43695) maximal distance =0.00222753
next E = -273.676228 (d E = -0.00191)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0727: real time 0.0744
FEWALD: cpu time 0.0030: real time 0.0030
GENKIN: cpu time 0.0744: real time 0.0746
ORTHCH: cpu time 6.4735: real time 6.5067
LOOP+: cpu time 433.3028: real time 435.3505
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.1445: real time 0.1455
SETDIJ: cpu time 0.0089: real time 0.0090
EDDAV: cpu time 53.7523: real time 54.0001
CHARGE: cpu time 1.0820: real time 1.0864
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 54.9918: real time 55.2452
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.9930785E-04 (-0.2472160E-03)
number of electron 668.0000025 magnetization
augmentation part 21.6796713 magnetization
free energy = -0.273676321040E+03 energy without entropy= -0.273676321040E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.1483: real time 0.1541
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 50.9009: real time 51.1327
CHARGE: cpu time 1.0836: real time 1.0881
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 52.1454: real time 52.3875
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6222381E-04 (-0.2288524E-04)
number of electron 668.0000025 magnetization
augmentation part 21.6769579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
1.0574
free energy = -0.273676258816E+03 energy without entropy= -0.273676258816E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.1468: real time 0.1476
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 40.7042: real time 40.8906
CHARGE: cpu time 1.0829: real time 1.0872
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 41.9467: real time 42.1383
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1144975E-04 (-0.2391874E-05)
number of electron 668.0000025 magnetization
augmentation part 21.6769026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
1.3619 1.4309
free energy = -0.273676247367E+03 energy without entropy= -0.273676247367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.1480: real time 0.1546
SETDIJ: cpu time 0.0093: real time 0.0094
EDDAV: cpu time 34.5113: real time 34.6685
LOOP: cpu time 34.6690: real time 34.8329
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.5541304E-05 (-0.1020912E-05)
number of electron 668.0000025 magnetization
augmentation part 21.6769026 magnetization
free energy = -0.273676241825E+03 energy without entropy= -0.273676241825E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.8682 2 -47.8682 3 -47.8682 4 -47.8682 5 -47.8682
6 -47.8682 7 -47.8612 8 -47.8612 9 -47.8682 10 -47.8682
11 -47.8612 12 -47.8612 13 -47.8612 14 -47.8612 15 -47.8612
16 -47.8612 17 -98.6656 18 -98.6743 19 -98.6743 20 -98.6743
21 -98.6743 22 -98.6743 23 -98.6743 24 -98.6656 25 -46.2425
26 -92.8937 27 -92.8937 28 -92.8937 29 -92.8937 30 -92.8937
31 -92.8937 32 -92.9463 33 -92.9463 34 -92.9520 35 -92.9520
36 -92.9463 37 -92.9463 38 -92.9463 39 -92.9463 40 -92.9463
41 -92.9463 42 -92.9520 43 -92.9520 44 -92.9520 45 -92.9520
46 -92.9463 47 -92.9463 48 -92.9463 49 -92.9463 50 -92.9520
51 -92.9520 52 -92.9463 53 -92.9463 54 -92.9463 55 -92.9463
56 -92.9463 57 -92.9463 58 -92.9463 59 -92.9463 60 -92.9520
61 -92.9520 62 -92.9463 63 -92.9463 64 -92.9520 65 -92.9520
66 -92.9463 67 -92.9463 68 -92.9768 69 -92.9768 70 -92.9768
71 -92.9768 72 -92.9768 73 -92.9768 74 -75.1152 75 -75.1152
76 -75.1152 77 -75.1152 78 -75.1152 79 -75.1152 80 -75.1448
E-fermi : 1.8437 XC(G=0): -8.8309 alpha+bet : -8.9741
val. band max: 1.5792143106 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5072782746 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9280639640
Fermi energy: 1.8436755255
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.5823 2.00000
2 -20.5823 2.00000
3 -20.5823 2.00000
4 -18.1838 2.00000
5 -18.1754 2.00000
6 -18.1754 2.00000
7 -18.1754 2.00000
8 -18.1720 2.00000
9 -18.1720 2.00000
10 -18.1720 2.00000
11 -18.1712 2.00000
12 -18.1688 2.00000
13 -18.1674 2.00000
14 -18.1674 2.00000
15 -18.1674 2.00000
16 -18.1635 2.00000
17 -18.1635 2.00000
18 -18.1635 2.00000
19 -18.1589 2.00000
20 -13.1509 2.00000
21 -13.1324 2.00000
22 -13.1324 2.00000
23 -13.0846 2.00000
24 -13.0846 2.00000
25 -13.0846 2.00000
26 -13.0644 2.00000
27 -13.0644 2.00000
28 -13.0607 2.00000
29 -13.0607 2.00000
30 -13.0607 2.00000
31 -13.0586 2.00000
32 -13.0586 2.00000
33 -13.0409 2.00000
34 -13.0409 2.00000
35 -13.0408 2.00000
36 -12.9378 2.00000
37 -12.8169 2.00000
38 -12.8169 2.00000
39 -12.8169 2.00000
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CHARGE: cpu time 1.0832: real time 1.0873
FORLOC: cpu time 0.0492: real time 0.0494
FORNL : cpu time 13.0347: real time 13.1349
STRESS: cpu time 55.5505: real time 55.8465
FORCOR: cpu time 0.1672: real time 0.1679
FORHAR: cpu time 0.0720: real time 0.0723
MIXING: cpu time 0.0040: real time 0.0040
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FORCE on cell =-STRESS in cart. coord. units (eV):
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VOLUME and BASIS-vectors are now :
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-.405E+02 0.234E+02 -.331E+02 0.410E+02 -.237E+02 0.335E+02 -.475E+00 0.274E+00 -.388E+00 -.117E-03 0.674E-04 -.953E-04
0.405E+02 -.234E+02 0.331E+02 -.410E+02 0.237E+02 -.335E+02 0.475E+00 -.274E+00 0.388E+00 0.117E-03 -.674E-04 0.953E-04
-.582E+01 -.399E+02 -.354E+02 0.584E+01 0.405E+02 0.358E+02 -.293E-01 -.520E+00 -.404E+00 0.112E-03 -.958E-04 0.690E-04
0.582E+01 0.399E+02 0.354E+02 -.584E+01 -.405E+02 -.358E+02 0.293E-01 0.520E+00 0.404E+00 -.112E-03 0.958E-04 -.690E-04
-.405E+02 -.234E+02 0.331E+02 0.410E+02 0.237E+02 -.335E+02 -.475E+00 -.274E+00 0.388E+00 -.117E-03 -.674E-04 0.953E-04
0.405E+02 0.234E+02 -.331E+02 -.410E+02 -.237E+02 0.335E+02 0.475E+00 0.274E+00 -.388E+00 0.117E-03 0.674E-04 -.953E-04
-.375E+02 0.149E+02 -.354E+02 0.380E+02 -.152E+02 0.358E+02 -.465E+00 0.235E+00 -.404E+00 -.271E-04 0.145E-03 0.690E-04
0.375E+02 -.149E+02 0.354E+02 -.380E+02 0.152E+02 -.358E+02 0.465E+00 -.235E+00 0.404E+00 0.271E-04 -.145E-03 -.690E-04
-.581E-06 -.436E+02 -.308E+02 0.242E-07 0.441E+02 0.312E+02 -.303E-09 -.543E+00 -.384E+00 -.576E-07 0.545E-04 0.386E-04
0.581E-06 0.436E+02 0.308E+02 -.242E-07 -.441E+02 -.312E+02 0.303E-09 0.543E+00 0.384E+00 0.576E-07 -.545E-04 -.386E-04
-.377E+02 -.218E+02 0.308E+02 0.382E+02 0.221E+02 -.312E+02 -.470E+00 -.271E+00 0.384E+00 0.472E-04 0.272E-04 -.386E-04
0.377E+02 0.218E+02 -.308E+02 -.382E+02 -.221E+02 0.312E+02 0.470E+00 0.271E+00 -.384E+00 -.472E-04 -.272E-04 0.386E-04
-.377E+02 0.218E+02 -.308E+02 0.382E+02 -.221E+02 0.312E+02 -.470E+00 0.271E+00 -.384E+00 0.472E-04 -.273E-04 0.386E-04
0.377E+02 -.218E+02 0.308E+02 -.382E+02 0.221E+02 -.312E+02 0.470E+00 -.271E+00 0.384E+00 -.472E-04 0.273E-04 -.386E-04
0.204E-11 0.331E-14 0.137E-11 0.149E-13 -.367E-14 0.147E-12 0.323E-22 -.110E-22 0.265E-22 0.558E-11 -.604E-11 0.415E-11
0.937E-12 0.986E-12 -.928E-12 0.103E-12 0.462E-14 0.661E-13 -.294E-22 -.383E-23 -.279E-22 -.543E-11 0.491E-11 -.314E-11
0.375E-11 -.126E-11 0.138E-11 0.644E-13 -.443E-13 0.856E-14 -.496E-23 0.403E-22 -.165E-22 0.315E-11 -.752E-11 0.829E-11
0.994E-11 0.647E-11 -.640E-11 0.317E-13 0.250E-13 0.384E-13 0.165E-23 0.232E-22 -.248E-22 0.108E-10 -.126E-12 -.280E-11
0.519E-11 -.672E-12 0.701E-12 0.103E-12 0.160E-13 -.143E-12 0.223E-22 0.575E-22 0.389E-22 0.222E-12 0.978E-11 0.265E-11
0.160E-11 0.608E-11 -.107E-10 -.409E-13 0.197E-14 0.565E-13 0.703E-23 -.413E-22 0.360E-22 0.139E-11 -.101E-10 -.656E-12
0.104E-10 0.117E-10 0.291E-11 0.431E-13 0.566E-13 0.845E-13 -.199E-22 0.165E-22 -.199E-22 -.314E-11 0.396E-11 -.739E-12
-----------------------------------------------------------------------------------------------
0.747E-10 0.285E-10 0.555E-10 -.370E-12 -.860E-13 -.218E-12 -.888E-15 -.172E-14 -.278E-15 -.976E-11 -.268E-10 0.830E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67042 2.11912 1.49844 -0.012986 -0.007497 -0.005302
11.02936 6.36780 4.50272 0.012986 0.007497 0.005302
7.34989 4.24346 7.50699 0.000000 -0.000000 0.015905
14.69978 8.48692 10.49649 -0.000000 -0.000000 -0.015905
7.34989 8.49214 1.49844 0.000000 0.014995 -0.005302
14.69978 12.72516 4.50272 -0.000000 -0.014995 0.005302
11.02489 10.60862 7.50142 0.004166 -0.002405 -0.001701
18.37466 14.85214 10.50205 -0.004166 0.002405 0.001701
11.02936 2.11912 1.49844 0.012986 -0.007497 -0.005302
18.37020 6.36780 4.50272 -0.012986 0.007497 0.005302
14.69978 4.24353 7.50142 0.000000 0.004810 -0.001701
22.04966 8.48685 10.50205 -0.000000 -0.004810 0.001701
14.69978 8.48692 1.50036 0.000000 -0.000000 0.005102
22.04966 12.73038 4.50080 -0.000000 -0.000000 -0.005102
18.37466 10.60862 7.50142 -0.004166 -0.002405 -0.001701
25.72467 14.85214 10.50205 0.004166 0.002405 0.001701
0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000
25.71993 14.84941 6.00498 -0.012926 -0.007463 0.010554
25.71993 10.61135 11.99849 -0.012926 0.007463 -0.010554
22.04966 8.49233 6.00498 0.000000 0.014926 0.010554
22.04966 16.96843 11.99849 -0.000000 -0.014926 -0.010554
18.37940 14.84941 6.00498 0.012926 -0.007463 0.010554
18.37940 10.61135 11.99849 0.012926 0.007463 -0.010554
14.69978 8.48692 6.00116 -0.000000 -0.000000 -0.000000
7.34989 4.24346 3.00058 -0.000000 -0.000000 -0.000000
7.34989 2.04160 1.44363 -0.000000 -0.019241 -0.013605
7.34989 6.44532 4.55753 0.000000 0.019241 0.013605
5.44303 3.14253 4.55753 -0.016663 -0.009620 0.013605
9.25675 5.34439 1.44363 0.016663 0.009620 -0.013605
5.44303 5.34439 1.44363 -0.016663 0.009620 -0.013605
9.25675 3.14253 4.55753 0.016663 -0.009620 0.013605
11.02507 4.19139 7.46492 0.005359 -0.005733 0.002510
11.02460 8.53899 10.53856 -0.005359 0.005733 -0.002510
9.14192 5.27809 10.53913 -0.003775 -0.002180 0.003082
12.90774 7.45229 7.46435 0.003775 0.002180 -0.003082
9.14238 7.45229 7.46492 -0.002285 0.007508 0.002510
12.90728 5.27808 10.53856 0.002285 -0.007508 -0.002510
11.02507 8.43512 1.46337 0.005359 0.000455 -0.006242
11.02460 12.78218 4.53778 -0.005359 -0.000455 0.006242
9.14238 9.52209 4.53778 -0.002285 0.004869 0.006242
12.90728 11.69521 1.46337 0.002285 -0.004869 -0.006242
9.14192 11.69575 1.46319 -0.003775 0.002180 -0.003082
12.90774 9.52155 4.53797 0.003775 -0.002180 0.003082
14.69978 10.55618 7.46435 -0.000000 -0.004359 -0.003082
14.69978 14.90458 10.53913 0.000000 0.004359 0.003082
12.81709 11.64368 10.53856 -0.007645 0.001775 -0.002510
16.58246 13.81707 7.46492 0.007645 -0.001775 0.002510
12.81709 13.81707 7.46492 -0.007645 -0.001775 0.002510
16.58246 11.64368 10.53856 0.007645 0.001775 -0.002510
14.69978 2.06926 1.46319 -0.000000 -0.004359 -0.003082
14.69978 6.41766 4.53797 0.000000 0.004359 0.003082
12.81757 3.15649 4.53778 0.003074 -0.004414 0.006242
16.58199 5.33043 1.46337 -0.003074 0.004414 -0.006242
12.81757 5.33043 1.46337 0.003074 0.004414 -0.006242
16.58199 3.15649 4.53778 -0.003074 -0.004414 0.006242
18.37448 4.19139 7.46492 -0.005359 -0.005733 0.002510
18.37496 8.53899 10.53856 0.005359 0.005733 -0.002510
16.49227 5.27808 10.53856 -0.002285 -0.007508 -0.002510
20.25717 7.45229 7.46492 0.002285 0.007508 0.002510
16.49181 7.45229 7.46435 -0.003775 0.002180 -0.003082
20.25763 5.27809 10.53913 0.003775 -0.002180 0.003082
18.37448 8.43512 1.46337 -0.005359 0.000455 -0.006242
18.37496 12.78218 4.53778 0.005359 -0.000455 0.006242
16.49181 9.52155 4.53797 -0.003775 -0.002180 0.003082
20.25763 11.69575 1.46319 0.003775 0.002180 -0.003082
16.49227 11.69521 1.46337 -0.002285 -0.004869 -0.006242
20.25717 9.52209 4.53778 0.002285 0.004869 0.006242
22.04966 10.55706 7.46497 0.000000 0.014976 0.010590
22.04966 14.90370 10.53851 -0.000000 -0.014976 -0.010590
20.16752 11.64372 10.53851 0.012970 0.007488 -0.010590
23.93181 13.81704 7.46497 -0.012970 -0.007488 0.010590
20.16752 13.81704 7.46497 0.012970 -0.007488 0.010590
23.93181 11.64372 10.53851 -0.012970 0.007488 -0.010590
11.02483 6.36519 9.00174 -0.000000 -0.000000 -0.000000
11.02483 10.60865 3.00058 -0.000000 -0.000000 -0.000000
14.69978 12.73038 9.00174 -0.000000 -0.000000 -0.000000
14.69978 4.24346 3.00058 -0.000000 -0.000000 -0.000000
18.37472 6.36519 9.00174 -0.000000 -0.000000 -0.000000
18.37472 10.60865 3.00058 -0.000000 -0.000000 -0.000000
22.04966 12.73038 9.00174 -0.000000 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.6762418253 eV
energy without entropy= -273.6762418253 energy(sigma->0) = -273.67624183
d Force = 0.4684641E-04[ 0.462E-04, 0.475E-04] d Energy = 0.2068579E-04 0.262E-04
d Force =-0.9362956E-02[-0.941E-02,-0.932E-02] d Ewald =-0.1642681E+01 0.163E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1576: real time 0.1583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0735: real time 0.0753
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.0745: real time 0.0747
ORTHCH: cpu time 6.4887: real time 6.5241
LOOP+: cpu time 260.6808: real time 261.9731
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.1445: real time 0.1456
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 45.6735: real time 45.8998
CHARGE: cpu time 1.0871: real time 1.0919
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 46.9176: real time 47.1500
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1387992E-03 (-0.2004700E-01)
number of electron 668.0000025 magnetization
augmentation part 21.6783358 magnetization
free energy = -0.273676386166E+03 energy without entropy= -0.273676386166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.1479: real time 0.1488
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 59.4918: real time 59.7782
CHARGE: cpu time 1.0834: real time 1.0882
MIXING: cpu time 0.0043: real time 0.0044
LOOP: cpu time 60.7361: real time 61.0281
eigenvalue-minimisations : 5568
total energy-change (2. order) :-0.8217333E-03 (-0.9573797E-03)
number of electron 668.0000025 magnetization
augmentation part 21.6767780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
0.7712
free energy = -0.273677207899E+03 energy without entropy= -0.273677207899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.1485: real time 0.1553
SETDIJ: cpu time 0.0093: real time 0.0094
EDDAV: cpu time 58.9577: real time 59.2386
CHARGE: cpu time 1.0862: real time 1.0907
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 60.2060: real time 60.4983
eigenvalue-minimisations : 5504
total energy-change (2. order) : 0.4868432E-04 (-0.1090792E-04)
number of electron 668.0000025 magnetization
augmentation part 21.6767581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924 1.1924
free energy = -0.273677159215E+03 energy without entropy= -0.273677159215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1527
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 58.3690: real time 58.6546
CHARGE: cpu time 1.0844: real time 1.0888
MIXING: cpu time 0.0045: real time 0.0045
LOOP: cpu time 59.6136: real time 59.9095
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.1473523E-04 (-0.7345877E-05)
number of electron 668.0000025 magnetization
augmentation part 21.6769901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
1.4143 1.4143 0.7551
free energy = -0.273677144480E+03 energy without entropy= -0.273677144480E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1486
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 38.4307: real time 38.6179
LOOP: cpu time 38.5874: real time 38.7757
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.2509783E-05 (-0.9814222E-06)
number of electron 668.0000025 magnetization
augmentation part 21.6769901 magnetization
free energy = -0.273677146989E+03 energy without entropy= -0.273677146989E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 0.9254 0.9406 1.1249
(the norm of the test charge is 1.0000)
1 -47.8671 2 -47.8671 3 -47.8671 4 -47.8671 5 -47.8671
6 -47.8671 7 -47.8595 8 -47.8595 9 -47.8671 10 -47.8671
11 -47.8595 12 -47.8595 13 -47.8595 14 -47.8595 15 -47.8595
16 -47.8595 17 -98.6643 18 -98.6719 19 -98.6719 20 -98.6719
21 -98.6719 22 -98.6719 23 -98.6719 24 -98.6643 25 -46.2431
26 -92.8908 27 -92.8908 28 -92.8908 29 -92.8908 30 -92.8908
31 -92.8908 32 -92.9456 33 -92.9456 34 -92.9524 35 -92.9524
36 -92.9456 37 -92.9456 38 -92.9456 39 -92.9456 40 -92.9456
41 -92.9456 42 -92.9524 43 -92.9524 44 -92.9524 45 -92.9524
46 -92.9456 47 -92.9456 48 -92.9456 49 -92.9456 50 -92.9524
51 -92.9524 52 -92.9456 53 -92.9456 54 -92.9456 55 -92.9456
56 -92.9456 57 -92.9456 58 -92.9456 59 -92.9456 60 -92.9524
61 -92.9524 62 -92.9456 63 -92.9456 64 -92.9524 65 -92.9524
66 -92.9456 67 -92.9456 68 -92.9756 69 -92.9756 70 -92.9756
71 -92.9756 72 -92.9756 73 -92.9756 74 -75.1143 75 -75.1143
76 -75.1143 77 -75.1143 78 -75.1143 79 -75.1143 80 -75.1437
E-fermi : 1.8400 XC(G=0): -8.8314 alpha+bet : -8.9752
val. band max: 1.5792451132 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5096061387 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9303610255
Fermi energy: 1.8399901160
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.5828 2.00000
2 -20.5828 2.00000
3 -20.5828 2.00000
4 -18.1826 2.00000
5 -18.1743 2.00000
6 -18.1743 2.00000
7 -18.1743 2.00000
8 -18.1709 2.00000
9 -18.1709 2.00000
10 -18.1709 2.00000
11 -18.1701 2.00000
12 -18.1674 2.00000
13 -18.1660 2.00000
14 -18.1660 2.00000
15 -18.1660 2.00000
16 -18.1620 2.00000
17 -18.1620 2.00000
18 -18.1620 2.00000
19 -18.1575 2.00000
20 -13.1491 2.00000
21 -13.1322 2.00000
22 -13.1322 2.00000
23 -13.0827 2.00000
24 -13.0827 2.00000
25 -13.0827 2.00000
26 -13.0626 2.00000
27 -13.0626 2.00000
28 -13.0599 2.00000
29 -13.0599 2.00000
30 -13.0599 2.00000
31 -13.0596 2.00000
32 -13.0596 2.00000
33 -13.0412 2.00000
34 -13.0412 2.00000
35 -13.0400 2.00000
36 -12.9377 2.00000
37 -12.8162 2.00000
38 -12.8162 2.00000
39 -12.8162 2.00000
40 -12.8143 2.00000
41 -12.8017 2.00000
42 -12.8017 2.00000
43 -12.7968 2.00000
44 -12.5676 2.00000
45 -12.5676 2.00000
46 -12.5676 2.00000
47 -12.5478 2.00000
48 -12.3977 2.00000
49 -12.3977 2.00000
50 -12.3977 2.00000
51 -12.3934 2.00000
52 -12.3934 2.00000
53 -12.3934 2.00000
54 -12.3837 2.00000
55 -12.3837 2.00000
56 -12.3837 2.00000
57 -12.3788 2.00000
58 -12.3788 2.00000
59 -12.3788 2.00000
60 -12.3442 2.00000
61 -12.3442 2.00000
62 -12.3442 2.00000
63 -12.3409 2.00000
64 -12.3409 2.00000
65 -12.3402 2.00000
66 -12.3402 2.00000
67 -12.3402 2.00000
68 -12.0834 2.00000
69 -12.0834 2.00000
70 -12.0833 2.00000
71 -12.0833 2.00000
72 -12.0833 2.00000
73 -12.0831 2.00000
74 -12.0823 2.00000
75 -12.0823 2.00000
76 -12.0823 2.00000
77 -12.0823 2.00000
78 -12.0823 2.00000
79 -12.0823 2.00000
80 -12.0821 2.00000
81 -12.0821 2.00000
82 -12.0821 2.00000
83 -12.0821 2.00000
84 -12.0821 2.00000
85 -12.0821 2.00000
86 -12.0731 2.00000
87 -12.0731 2.00000
88 -12.0731 2.00000
89 -12.0731 2.00000
90 -12.0731 2.00000
91 -12.0731 2.00000
92 -11.4195 2.00000
93 -11.4195 2.00000
94 -11.3851 2.00000
95 -11.3083 2.00000
96 -11.3083 2.00000
97 -11.3083 2.00000
98 -11.3048 2.00000
99 -11.3048 2.00000
100 -11.2793 2.00000
101 -11.2793 2.00000
102 -11.2793 2.00000
103 -11.2735 2.00000
104 -11.2735 2.00000
105 -11.2733 2.00000
106 -11.2445 2.00000
107 -11.2445 2.00000
108 -5.2368 2.00000
109 -5.2368 2.00000
110 -5.2368 2.00000
111 -5.1051 2.00000
112 -5.1051 2.00000
113 -5.1051 2.00000
114 -5.1048 2.00000
115 -5.1048 2.00000
116 -5.1048 2.00000
117 -5.1036 2.00000
118 -5.1036 2.00000
119 -5.1036 2.00000
120 -5.1021 2.00000
121 -5.1021 2.00000
122 -5.0994 2.00000
123 -5.0994 2.00000
124 -5.0994 2.00000
125 -5.0989 2.00000
126 -5.0989 2.00000
127 -5.0936 2.00000
128 -5.0936 2.00000
129 -5.0936 2.00000
130 -5.0916 2.00000
131 -5.0916 2.00000
132 -5.0916 2.00000
133 -5.0832 2.00000
134 -5.0832 2.00000
135 -5.0832 2.00000
136 -5.0071 2.00000
137 -5.0071 2.00000
138 -5.0071 2.00000
139 -5.0055 2.00000
140 -5.0055 2.00000
141 -5.0055 2.00000
142 -4.9879 2.00000
143 -4.9812 2.00000
144 -4.9812 2.00000
145 -4.9725 2.00000
146 -4.9711 2.00000
147 -4.9711 2.00000
148 -4.9711 2.00000
149 -4.9703 2.00000
150 -4.9660 2.00000
151 -4.9660 2.00000
152 -4.9660 2.00000
153 -4.9525 2.00000
154 -4.9507 2.00000
155 -4.9507 2.00000
156 -4.6858 2.00000
157 -4.2977 2.00000
158 -4.2750 2.00000
159 -4.2750 2.00000
160 -4.1618 2.00000
161 -4.1558 2.00000
162 -4.1558 2.00000
163 -4.1558 2.00000
164 -2.9838 2.00000
165 -2.9838 2.00000
166 -2.9838 2.00000
167 -2.8103 2.00000
168 -2.5416 2.00000
169 -2.5416 2.00000
170 -2.5416 2.00000
171 -2.5398 2.00000
172 -2.5398 2.00000
173 -2.5398 2.00000
174 -2.3329 2.00000
175 -2.3329 2.00000
176 -2.1786 2.00000
177 -2.1786 2.00000
178 -2.1786 2.00000
179 -2.1599 2.00000
180 -2.1599 2.00000
181 -2.1599 2.00000
182 -2.1253 2.00000
183 -2.1253 2.00000
184 -2.1253 2.00000
185 -1.9120 2.00000
186 -1.9120 2.00000
187 -1.9120 2.00000
188 -1.8670 2.00000
189 -1.8670 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.0837: real time 1.0880
FORLOC: cpu time 0.0494: real time 0.0496
FORNL : cpu time 13.0120: real time 13.1147
STRESS: cpu time 55.5302: real time 55.8364
FORCOR: cpu time 0.1675: real time 0.1682
FORHAR: cpu time 0.0721: real time 0.0724
MIXING: cpu time 0.0041: real time 0.0041
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1723.32420 1723.32420 1723.32420
Ewald -12140.77150-12140.77150-12140.77150 0.00000 0.00000 0.00000
Hartree 4332.12505 4332.12505 4332.12506 0.00000 0.00000 0.00000
E(xc) -2727.14147 -2727.14150 -2727.14151 0.00003 0.00001 0.00002
Local -5542.23150 -5542.23068 -5542.23048 -0.00071 -0.00029 -0.00051
n-local 4197.35045 4197.91512 4198.40973 0.23922 0.27975 0.99947
augment 788.36568 788.36489 788.36469 0.00069 0.00028 0.00049
Kinetic 9366.77804 9368.35843 9369.39391 0.35539 0.82472 2.64755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2609747 -0.2609747 -0.2609747 -0.0000000 0.0000000 -0.0000000
in kB -0.1861852 -0.1861852 -0.1861852 -0.0000000 0.0000000 -0.0000000
external PRESSURE = -0.1861852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2245.76
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66914 2.11838 1.49792 -0.010720 -0.006189 -0.004376
11.03004 6.36820 4.50300 0.010720 0.006189 0.004376
7.34959 4.24329 7.50807 0.000000 -0.000000 0.013129
14.69918 8.48657 10.49467 -0.000000 -0.000000 -0.013129
7.34959 8.49311 1.49792 0.000000 0.012378 -0.004376
14.69918 12.72333 4.50300 -0.000000 -0.012378 0.004376
11.02481 10.60797 7.50097 0.003254 -0.001879 -0.001328
18.37354 14.85175 10.50177 -0.003254 0.001879 0.001328
11.03004 2.11838 1.49792 0.010720 -0.006189 -0.004376
18.36831 6.36820 4.50300 -0.010720 0.006189 0.004376
14.69918 4.24378 7.50097 0.000000 0.003757 -0.001328
22.04876 8.48608 10.50177 -0.000000 -0.003757 0.001328
14.69918 8.48657 1.50075 0.000000 -0.000000 0.003985
22.04876 12.72986 4.50016 -0.000000 -0.000000 -0.003985
18.37354 10.60797 7.50097 -0.003254 -0.001879 -0.001328
25.72399 14.85175 10.50177 0.003254 0.001879 0.001328
7.34959 12.72986 -0.00000 0.000000 -0.000000 0.000000
25.71774 14.84814 6.00566 -0.013749 -0.007938 0.011226
25.71774 10.61157 11.99708 -0.013749 0.007938 -0.011226
22.04876 8.49329 6.00566 0.000000 0.015876 0.011226
22.04876 16.96643 11.99708 -0.000000 -0.015876 -0.011226
18.37979 14.84814 6.00566 0.013749 -0.007938 0.011226
18.37979 10.61157 11.99708 0.013749 0.007938 -0.011226
14.69918 8.48657 6.00091 0.000000 -0.000000 0.000000
7.34959 4.24329 3.00046 0.000000 -0.000000 0.000000
7.34959 2.04012 1.44258 -0.000000 -0.014151 -0.010006
7.34959 6.44645 4.55833 0.000000 0.014151 0.010006
5.44159 3.14170 4.55833 -0.012255 -0.007075 0.010006
9.25759 5.34487 1.44258 0.012255 0.007075 -0.010006
5.44159 5.34487 1.44258 -0.012255 0.007075 -0.010006
9.25759 3.14170 4.55833 0.012255 -0.007075 0.010006
11.02506 4.19081 7.46487 0.005792 -0.003709 0.004471
11.02370 8.53905 10.53787 -0.005792 0.003709 -0.004471
9.14126 5.27771 10.53893 -0.001078 -0.000623 0.000880
12.90750 7.45215 7.46381 0.001078 0.000623 -0.000880
9.14188 7.45258 7.46487 -0.000317 0.006871 0.004471
12.90689 5.27728 10.53787 0.000317 -0.006871 -0.004471
11.02506 8.43488 1.46284 0.005792 0.002978 -0.004988
11.02370 12.78155 4.53807 -0.005792 -0.002978 0.004988
9.14188 9.52214 4.53807 -0.000317 0.006505 0.004988
12.90689 11.69429 1.46284 0.000317 -0.006505 -0.004988
9.14126 11.69544 1.46289 -0.001078 0.000623 -0.000880
12.90750 9.52100 4.53802 0.001078 -0.000623 0.000880
14.69918 10.55542 7.46381 -0.000000 -0.001245 -0.000880
14.69918 14.90430 10.53893 0.000000 0.001245 0.000880
12.81599 11.64339 10.53787 -0.006108 0.003161 -0.004471
16.58236 13.81633 7.46487 0.006108 -0.003161 0.004471
12.81599 13.81633 7.46487 -0.006108 -0.003161 0.004471
16.58236 11.64339 10.53787 0.006108 0.003161 -0.004471
14.69918 2.06884 1.46289 -0.000000 -0.001245 -0.000880
14.69918 6.41773 4.53802 0.000000 0.001245 0.000880
12.81735 3.15603 4.53807 0.005475 -0.003527 0.004988
16.58100 5.33054 1.46284 -0.005475 0.003527 -0.004988
12.81735 5.33054 1.46284 0.005475 0.003527 -0.004988
16.58100 3.15603 4.53807 -0.005475 -0.003527 0.004988
18.37329 4.19081 7.46487 -0.005792 -0.003709 0.004471
18.37465 8.53905 10.53787 0.005792 0.003709 -0.004471
16.49147 5.27728 10.53787 -0.000317 -0.006871 -0.004471
20.25647 7.45258 7.46487 0.000317 0.006871 0.004471
16.49085 7.45215 7.46381 -0.001078 0.000623 -0.000880
20.25709 5.27771 10.53893 0.001078 -0.000623 0.000880
18.37329 8.43488 1.46284 -0.005792 0.002978 -0.004988
18.37465 12.78155 4.53807 0.005792 -0.002978 0.004988
16.49085 9.52100 4.53802 -0.001078 -0.000623 0.000880
20.25709 11.69544 1.46289 0.001078 0.000623 -0.000880
16.49147 11.69429 1.46284 -0.000317 -0.006505 -0.004988
20.25647 9.52214 4.53807 0.000317 0.006505 0.004988
22.04876 10.55824 7.46580 0.000000 0.007569 0.005352
22.04876 14.90148 10.53694 -0.000000 -0.007569 -0.005352
20.16808 11.64405 10.53694 0.006555 0.003784 -0.005352
23.92945 13.81567 7.46580 -0.006555 -0.003784 0.005352
20.16808 13.81567 7.46580 0.006555 -0.003784 0.005352
23.92945 11.64405 10.53694 -0.006555 0.003784 -0.005352
11.02438 6.36493 9.00137 0.000000 -0.000000 0.000000
11.02438 10.60822 3.00046 0.000000 -0.000000 0.000000
14.69918 12.72986 9.00137 0.000000 -0.000000 0.000000
14.69918 4.24329 3.00046 0.000000 -0.000000 0.000000
18.37397 6.36493 9.00137 0.000000 -0.000000 0.000000
18.37397 10.60822 3.00046 0.000000 -0.000000 0.000000
22.04876 12.72986 9.00137 0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.6771469893 eV
energy without entropy= -273.6771469893 energy(sigma->0) = -273.67714699
d Force = 0.8769218E-03[ 0.768E-03, 0.985E-03] d Energy = 0.9051640E-03-0.282E-04
d Force =-0.1773821E+01[-0.179E+01,-0.176E+01] d Ewald =-0.2860688E+00-0.149E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1572: real time 0.1578
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000905 1 .order -0.000913 -0.001026 -0.000800
(g-gl).g = 0.722E-03 g.g = 0.757E-03 gl.gl = 0.243E-02
g(Force) = 0.558E-03 g(Stress)= 0.199E-03 ortho = 0.192E-04
gamma = 0.29700
trial = 1.34603
opt step = 5.38412 (harmonic = 6.12337) maximal distance =0.00641824
next E = -273.678576 (d E = -0.00233)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
LOOP+: cpu time 336.1550: real time 337.8825
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.7 %
volume of typ 2: 4.5 %
volume of typ 3: 0.7 %
volume of typ 4: 8.7 %
volume of typ 5: 3.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.998 5.857 0.243 8.097
2 1.998 5.857 0.243 8.097
3 1.998 5.857 0.243 8.097
4 1.998 5.857 0.243 8.097
5 1.998 5.857 0.243 8.097
6 1.998 5.857 0.243 8.097
7 1.998 5.857 0.243 8.097
8 1.998 5.857 0.243 8.097
9 1.998 5.857 0.243 8.097
10 1.998 5.857 0.243 8.097
11 1.998 5.857 0.243 8.097
12 1.998 5.857 0.243 8.097
13 1.998 5.857 0.243 8.097
14 1.998 5.857 0.243 8.097
15 1.998 5.857 0.243 8.097
16 1.998 5.857 0.243 8.097
17 0.639 0.549 9.921 11.110
18 0.634 0.555 9.924 11.112
19 0.634 0.555 9.924 11.113
20 0.634 0.555 9.924 11.113
21 0.634 0.555 9.924 11.113
22 0.634 0.555 9.924 11.113
23 0.634 0.555 9.924 11.112
24 0.639 0.549 9.921 11.110
25 0.125 6.118 0.112 6.354
26 1.320 2.831 0.005 4.156
27 1.320 2.831 0.005 4.156
28 1.321 2.829 0.005 4.155
29 1.321 2.829 0.005 4.155
30 1.320 2.831 0.005 4.156
31 1.320 2.831 0.005 4.156
32 1.323 2.812 0.009 4.144
33 1.323 2.812 0.009 4.144
34 1.324 2.810 0.009 4.142
35 1.324 2.810 0.009 4.142
36 1.323 2.812 0.009 4.144
37 1.323 2.812 0.009 4.144
38 1.323 2.813 0.009 4.145
39 1.323 2.813 0.009 4.145
40 1.323 2.811 0.009 4.143
41 1.323 2.811 0.009 4.143
42 1.324 2.813 0.009 4.145
43 1.324 2.813 0.009 4.145
44 1.324 2.813 0.009 4.145
45 1.324 2.813 0.009 4.145
46 1.323 2.811 0.009 4.143
47 1.323 2.811 0.009 4.143
48 1.323 2.813 0.009 4.145
49 1.323 2.813 0.009 4.145
50 1.324 2.813 0.009 4.145
51 1.324 2.813 0.009 4.145
52 1.323 2.811 0.009 4.143
53 1.323 2.811 0.009 4.143
54 1.323 2.813 0.009 4.145
55 1.323 2.813 0.009 4.145
56 1.323 2.813 0.009 4.145
57 1.323 2.813 0.009 4.145
58 1.323 2.811 0.009 4.143
59 1.323 2.811 0.009 4.143
60 1.324 2.813 0.009 4.145
61 1.324 2.813 0.009 4.145
62 1.323 2.813 0.009 4.145
63 1.323 2.813 0.009 4.145
64 1.324 2.810 0.009 4.142
65 1.324 2.810 0.009 4.142
66 1.323 2.813 0.009 4.145
67 1.323 2.813 0.009 4.145
68 1.324 2.813 0.009 4.145
69 1.324 2.813 0.009 4.145
70 1.324 2.810 0.009 4.142
71 1.324 2.810 0.009 4.142
72 1.324 2.813 0.009 4.145
73 1.324 2.813 0.009 4.145
74 0.167 0.134 9.066 9.368
75 0.168 0.134 9.069 9.370
76 0.168 0.134 9.069 9.370
77 0.168 0.134 9.070 9.371
78 0.168 0.134 9.070 9.371
79 0.167 0.134 9.069 9.370
80 0.168 0.135 9.068 9.371
--------------------------------------------------
tot 101.85 240.28 147.26 489.39
total amount of memory used by VASP MPI-rank0 402570. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 258252. kBytes
fftplans : 12293. kBytes
grid : 72568. kBytes
one-center: 1244. kBytes
wavefun : 28213. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 4490.210
User time (sec): 4486.907
System time (sec): 3.304
Elapsed time (sec): 4515.627
Maximum memory used (kb): 1041064.
Average memory used (kb): N/A
Minor page faults: 1609218
Major page faults: 22
Voluntary context switches: 48393