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 11:14:45
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 = * (Cs8NaAg3In4Cl24)2 (P1) ~ Structure Optimizaiton
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: * (Cs8NaAg3In4Cl24)2 (P1) ~ Structure O
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- 51 3.67 43 3.67 35 3.67 42 3.68 38 3.68 54 3.68 56 3.68 34 3.68
40 3.68 27 3.68 31 3.68 29 3.68 17 4.49 26 4.50 25 4.51 21 4.51
2 0.375 0.375 0.375- 52 3.67 44 3.67 36 3.67 41 3.68 37 3.68 53 3.68 55 3.68 33 3.68
39 3.68 28 3.68 32 3.68 30 3.68 24 4.49 26 4.50 25 4.51 20 4.51
3 0.125 0.125 0.626- 62 3.67 46 3.67 35 3.67 48 3.68 60 3.68 33 3.68 57 3.68 37 3.68
49 3.68 32 3.68 28 3.68 29 3.68 17 4.49 25 4.51 22 4.51 20 4.51
4 0.375 0.375 0.874- 61 3.67 45 3.67 36 3.67 47 3.68 59 3.68 34 3.68 58 3.68 38 3.68
50 3.68 31 3.68 27 3.68 30 3.68 24 4.49 25 4.51 19 4.51 21 4.51
5 0.125 0.626 0.125- 66 3.67 46 3.67 43 3.67 50 3.68 68 3.68 39 3.68 63 3.68 41 3.68
47 3.68 30 3.68 28 3.68 31 3.68 17 4.49 25 4.51 23 4.51 20 4.51
6 0.375 0.874 0.375- 65 3.67 45 3.67 44 3.67 49 3.68 67 3.68 40 3.68 64 3.68 42 3.68
48 3.68 29 3.68 27 3.68 32 3.68 24 4.49 25 4.51 18 4.51 21 4.51
7 0.125 0.625 0.625- 37 3.67 41 3.67 40 3.67 34 3.67 49 3.67 47 3.67 36 3.67 44 3.67
45 3.67 69 3.68 72 3.68 74 3.68 20 4.50 18 4.50 19 4.50 24 4.50
8 0.375 0.875 0.875- 38 3.67 42 3.67 39 3.67 33 3.67 50 3.67 48 3.67 35 3.67 43 3.67
46 3.67 70 3.68 71 3.68 73 3.68 21 4.50 23 4.50 22 4.50 17 4.50
9 0.626 0.125 0.125- 66 3.67 62 3.67 51 3.67 58 3.68 64 3.68 55 3.68 53 3.68 67 3.68
59 3.68 30 3.68 32 3.68 27 3.68 17 4.49 26 4.50 25 4.51 23 4.51
10 0.874 0.375 0.375- 65 3.67 61 3.67 52 3.67 57 3.68 63 3.68 56 3.68 54 3.68 68 3.68
60 3.68 29 3.68 31 3.68 28 3.68 24 4.49 26 4.50 25 4.51 18 4.51
11 0.625 0.125 0.625- 33 3.67 53 3.67 56 3.67 38 3.67 57 3.67 59 3.67 36 3.67 52 3.67
61 3.67 73 3.68 72 3.68 70 3.68 22 4.50 18 4.50 21 4.50 24 4.50
12 0.875 0.375 0.875- 34 3.67 54 3.67 55 3.67 37 3.67 58 3.67 60 3.67 35 3.67 51 3.67
62 3.67 74 3.68 71 3.68 69 3.68 19 4.50 23 4.50 20 4.50 17 4.50
13 0.625 0.625 0.125- 39 3.67 55 3.67 54 3.67 42 3.67 63 3.67 67 3.67 44 3.67 52 3.67
65 3.67 71 3.68 74 3.68 70 3.68 23 4.50 19 4.50 21 4.50 24 4.50
14 0.875 0.875 0.375- 40 3.67 56 3.67 53 3.67 41 3.67 64 3.67 68 3.67 43 3.67 51 3.67
66 3.67 72 3.68 73 3.68 69 3.68 18 4.50 22 4.50 20 4.50 17 4.50
15 0.625 0.625 0.625- 60 3.67 68 3.67 48 3.67 50 3.67 64 3.67 58 3.67 45 3.67 61 3.67
65 3.67 69 3.68 73 3.68 71 3.68 20 4.50 22 4.50 23 4.50 24 4.50
16 0.875 0.875 0.875- 59 3.67 67 3.67 47 3.67 49 3.67 63 3.67 57 3.67 46 3.67 62 3.67
66 3.67 70 3.68 74 3.68 72 3.68 21 4.50 19 4.50 18 4.50 17 4.50
17 0.000 0.000 0.000- 46 2.53 51 2.53 35 2.53 66 2.53 62 2.53 43 2.53 9 4.49 5 4.49
3 4.49 1 4.49 16 4.50 8 4.50 12 4.50 14 4.50
18 1.000 1.000 0.500- 29 2.51 72 2.53 40 2.53 57 2.53 49 2.53 56 2.53 14 4.50 11 4.50
7 4.50 16 4.50 6 4.51 10 4.51 1 4.51 3 4.51
19 1.000 0.500 1.000- 31 2.51 74 2.53 34 2.53 63 2.53 47 2.53 54 2.53 12 4.50 13 4.50
7 4.50 16 4.50 4 4.51 1 4.51 10 4.51 5 4.51
20 1.000 0.500 0.500- 28 2.51 69 2.53 37 2.53 41 2.53 60 2.53 68 2.53 7 4.50 15 4.50
14 4.50 12 4.50 2 4.51 3 4.51 5 4.51 10 4.51
21 0.500 1.000 1.000- 27 2.51 70 2.53 38 2.53 42 2.53 59 2.53 67 2.53 8 4.50 16 4.50
13 4.50 11 4.50 1 4.51 4 4.51 6 4.51 9 4.51
22 0.500 1.000 0.500- 32 2.51 73 2.53 33 2.53 64 2.53 48 2.53 53 2.53 11 4.50 14 4.50
8 4.50 15 4.50 3 4.51 2 4.51 9 4.51 6 4.51
23 0.500 0.500 1.000- 30 2.51 71 2.53 39 2.53 58 2.53 50 2.53 55 2.53 13 4.50 12 4.50
8 4.50 15 4.50 5 4.51 9 4.51 2 4.51 4 4.51
24 0.500 0.500 0.500- 45 2.53 52 2.53 36 2.53 65 2.53 61 2.53 44 2.53 10 4.49 6 4.49
4 4.49 2 4.49 15 4.50 7 4.50 11 4.50 13 4.50
25 0.250 0.250 0.250- 27 2.70 28 2.70 29 2.70 30 2.70 31 2.70 32 2.70 9 4.51 10 4.51
5 4.51 6 4.51 3 4.51 4 4.51 1 4.51 2 4.51
26 0.750 0.250 0.250- 55 2.66 56 2.66 53 2.66 54 2.66 51 2.66 52 2.66 1 4.50 2 4.50
9 4.50 10 4.50 13 4.50 14 4.50 11 4.50 12 4.50
27 0.380 0.120 0.120- 21 2.51 25 2.70 1 3.68 9 3.68 4 3.68 6 3.68
28 0.120 0.380 0.380- 20 2.51 25 2.70 2 3.68 10 3.68 3 3.68 5 3.68
29 0.120 0.120 0.380- 18 2.51 25 2.70 6 3.68 10 3.68 1 3.68 3 3.68
30 0.380 0.380 0.120- 23 2.51 25 2.70 5 3.68 9 3.68 2 3.68 4 3.68
31 0.120 0.380 0.120- 19 2.51 25 2.70 4 3.68 10 3.68 1 3.68 5 3.68
32 0.380 0.120 0.380- 22 2.51 25 2.70 3 3.68 9 3.68 2 3.68 6 3.68
33 0.378 0.122 0.622- 22 2.53 75 2.66 11 3.67 8 3.67 3 3.68 2 3.68
34 0.122 0.378 0.878- 19 2.53 75 2.66 12 3.67 7 3.67 4 3.68 1 3.68
35 0.122 0.122 0.878- 17 2.53 75 2.66 3 3.67 1 3.67 8 3.67 12 3.67
36 0.378 0.378 0.622- 24 2.53 75 2.66 4 3.67 2 3.67 7 3.67 11 3.67
37 0.122 0.378 0.622- 20 2.53 75 2.66 7 3.67 12 3.67 2 3.68 3 3.68
38 0.378 0.122 0.878- 21 2.53 75 2.66 8 3.67 11 3.67 1 3.68 4 3.68
39 0.378 0.622 0.122- 23 2.53 76 2.66 13 3.67 8 3.67 5 3.68 2 3.68
40 0.122 0.878 0.378- 18 2.53 76 2.66 14 3.67 7 3.67 6 3.68 1 3.68
41 0.122 0.622 0.378- 20 2.53 76 2.66 7 3.67 14 3.67 2 3.68 5 3.68
42 0.378 0.878 0.122- 21 2.53 76 2.66 8 3.67 13 3.67 1 3.68 6 3.68
43 0.122 0.878 0.122- 17 2.53 76 2.66 5 3.67 1 3.67 8 3.67 14 3.67
44 0.378 0.622 0.378- 24 2.53 76 2.66 6 3.67 2 3.67 7 3.67 13 3.67
45 0.378 0.622 0.622- 24 2.53 77 2.66 6 3.67 4 3.67 15 3.67 7 3.67
46 0.122 0.878 0.878- 17 2.53 77 2.66 5 3.67 3 3.67 16 3.67 8 3.67
47 0.122 0.622 0.878- 19 2.53 77 2.66 16 3.67 7 3.67 4 3.68 5 3.68
48 0.378 0.878 0.622- 22 2.53 77 2.66 15 3.67 8 3.67 3 3.68 6 3.68
49 0.122 0.878 0.622- 18 2.53 77 2.66 16 3.67 7 3.67 6 3.68 3 3.68
50 0.378 0.622 0.878- 23 2.53 77 2.66 15 3.67 8 3.67 5 3.68 4 3.68
51 0.878 0.122 0.122- 17 2.53 26 2.66 9 3.67 1 3.67 12 3.67 14 3.67
52 0.622 0.378 0.378- 24 2.53 26 2.66 10 3.67 2 3.67 11 3.67 13 3.67
53 0.622 0.122 0.378- 22 2.53 26 2.66 11 3.67 14 3.67 2 3.68 9 3.68
54 0.878 0.378 0.122- 19 2.53 26 2.66 12 3.67 13 3.67 1 3.68 10 3.68
55 0.622 0.378 0.122- 23 2.53 26 2.66 13 3.67 12 3.67 2 3.68 9 3.68
56 0.878 0.122 0.378- 18 2.53 26 2.66 14 3.67 11 3.67 1 3.68 10 3.68
57 0.878 0.122 0.622- 18 2.53 78 2.66 16 3.67 11 3.67 3 3.68 10 3.68
58 0.622 0.378 0.878- 23 2.53 78 2.66 15 3.67 12 3.67 4 3.68 9 3.68
59 0.622 0.122 0.878- 21 2.53 78 2.66 16 3.67 11 3.67 4 3.68 9 3.68
60 0.878 0.378 0.622- 20 2.53 78 2.66 15 3.67 12 3.67 3 3.68 10 3.68
61 0.622 0.378 0.622- 24 2.53 78 2.66 10 3.67 4 3.67 15 3.67 11 3.67
62 0.878 0.122 0.878- 17 2.53 78 2.66 9 3.67 3 3.67 16 3.67 12 3.67
63 0.878 0.622 0.122- 19 2.53 79 2.66 16 3.67 13 3.67 5 3.68 10 3.68
64 0.622 0.878 0.378- 22 2.53 79 2.66 15 3.67 14 3.67 6 3.68 9 3.68
65 0.622 0.622 0.378- 24 2.53 79 2.66 10 3.67 6 3.67 15 3.67 13 3.67
66 0.878 0.878 0.122- 17 2.53 79 2.66 9 3.67 5 3.67 16 3.67 14 3.67
67 0.622 0.878 0.122- 21 2.53 79 2.66 16 3.67 13 3.67 6 3.68 9 3.68
68 0.878 0.622 0.378- 20 2.53 79 2.66 15 3.67 14 3.67 5 3.68 10 3.68
69 0.878 0.622 0.622- 20 2.53 80 2.66 7 3.68 14 3.68 12 3.68 15 3.68
70 0.622 0.878 0.878- 21 2.53 80 2.66 8 3.68 13 3.68 11 3.68 16 3.68
71 0.622 0.622 0.878- 23 2.53 80 2.66 13 3.68 12 3.68 8 3.68 15 3.68
72 0.878 0.878 0.622- 18 2.53 80 2.66 14 3.68 11 3.68 7 3.68 16 3.68
73 0.622 0.878 0.622- 22 2.53 80 2.66 11 3.68 14 3.68 8 3.68 15 3.68
74 0.878 0.622 0.878- 19 2.53 80 2.66 12 3.68 13 3.68 7 3.68 16 3.68
75 0.250 0.250 0.750- 33 2.66 34 2.66 37 2.66 38 2.66 35 2.66 36 2.66
76 0.250 0.750 0.250- 39 2.66 40 2.66 41 2.66 42 2.66 43 2.66 44 2.66
77 0.250 0.750 0.750- 47 2.66 48 2.66 49 2.66 50 2.66 45 2.66 46 2.66
78 0.750 0.250 0.750- 57 2.66 58 2.66 59 2.66 60 2.66 61 2.66 62 2.66
79 0.750 0.750 0.250- 63 2.66 64 2.66 67 2.66 68 2.66 65 2.66 66 2.66
80 0.750 0.750 0.750- 69 2.66 70 2.66 71 2.66 72 2.66 73 2.66 74 2.66
LATTYP: Found a face centered cubic cell.
ALAT = 20.7877739787
Lattice vectors:
A1 = ( 14.6991759400, 0.0000000000, 0.0000000000)
A2 = ( 7.3495879800, 12.7298597800, 0.0000000000)
A3 = ( 7.3495879800, 4.2432865900, 12.0018269000)
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 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_2v.
The point group associated with its full space group is D_2h.
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 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_2v.
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2245.7632
direct lattice vectors reciprocal lattice vectors
14.699175940 0.000000000 0.000000000 0.068031025 -0.039277730 -0.027773550
7.349587980 12.729859780 0.000000000 0.000000000 0.078555461 -0.027773549
7.349587980 4.243286590 12.001826900 0.000000000 0.000000000 0.083320648
length of vectors
14.699175940 14.699175946 14.699175946 0.083320649 0.083320648 0.083320648
position of ions in fractional coordinates (direct lattice)
0.124807530 0.124807530 0.124807530
0.375192470 0.375192470 0.375192470
0.124807530 0.124807530 0.625577410
0.375192470 0.375192470 0.874422590
0.124807530 0.625577410 0.124807530
0.375192470 0.874422590 0.375192470
0.125043880 0.624985370 0.624985370
0.374956120 0.875014630 0.875014630
0.625577410 0.124807530 0.124807530
0.874422590 0.375192470 0.375192470
0.624985370 0.125043880 0.624985370
0.875014630 0.374956120 0.875014630
0.624985370 0.624985370 0.125043880
0.875014630 0.875014630 0.374956120
0.624985370 0.624985370 0.624985370
0.875014630 0.875014630 0.875014630
0.000000000 0.000000000 0.000000000
0.999604270 0.999604270 0.500395730
0.999604270 0.500395730 0.999604270
0.999604270 0.500395730 0.500395730
0.500395730 0.999604270 0.999604270
0.500395730 0.999604270 0.500395730
0.500395730 0.500395730 0.999604270
0.500000000 0.500000000 0.500000000
0.250000000 0.250000000 0.250000000
0.750000000 0.250000000 0.250000000
0.379803130 0.120196870 0.120196870
0.120196870 0.379803130 0.379803130
0.120196870 0.120196870 0.379803130
0.379803130 0.379803130 0.120196870
0.120196870 0.379803130 0.120196870
0.379803130 0.120196870 0.379803130
0.378114940 0.121885060 0.621977680
0.121885060 0.378114940 0.878022320
0.121889300 0.121889300 0.878110700
0.378110700 0.378110700 0.621889300
0.121885060 0.378114940 0.621977680
0.378114940 0.121885060 0.878022320
0.378114940 0.621977680 0.121885060
0.121885060 0.878022320 0.378114940
0.121885060 0.621977680 0.378114940
0.378114940 0.878022320 0.121885060
0.121889300 0.878110700 0.121889300
0.378110700 0.621889300 0.378110700
0.378110700 0.621889300 0.621889300
0.121889300 0.878110700 0.878110700
0.121885060 0.621977680 0.878022320
0.378114940 0.878022320 0.621977680
0.121885060 0.878022320 0.621977680
0.378114940 0.621977680 0.878022320
0.878110700 0.121889300 0.121889300
0.621889300 0.378110700 0.378110700
0.621977680 0.121885060 0.378114940
0.878022320 0.378114940 0.121885060
0.621977680 0.378114940 0.121885060
0.878022320 0.121885060 0.378114940
0.878022320 0.121885060 0.621977680
0.621977680 0.378114940 0.878022320
0.621977680 0.121885060 0.878022320
0.878022320 0.378114940 0.621977680
0.621889300 0.378110700 0.621889300
0.878110700 0.121889300 0.878110700
0.878022320 0.621977680 0.121885060
0.621977680 0.878022320 0.378114940
0.621889300 0.621889300 0.378110700
0.878110700 0.878110700 0.121889300
0.621977680 0.878022320 0.121885060
0.878022320 0.621977680 0.378114940
0.877944690 0.622055310 0.622055310
0.622055310 0.877944690 0.877944690
0.622055310 0.622055310 0.877944690
0.877944690 0.877944690 0.622055310
0.622055310 0.877944690 0.622055310
0.877944690 0.622055310 0.877944690
0.250000000 0.250000000 0.750000000
0.250000000 0.750000000 0.250000000
0.250000000 0.750000000 0.750000000
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)
0.022677008 -0.013092577 -0.009257850 0.333333333 0.000000000 0.000000000
0.000000000 0.026185154 -0.009257850 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.027773549 0.000000000 0.000000000 0.333333333
Length of vectors
0.027773550 0.027773549 0.027773549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 -0.000000 4.000000
0.000000 0.333333 -0.000000 4.000000
0.333333 0.333333 -0.000000 4.000000
0.000000 0.333333 0.333333 2.000000
-0.333333 0.333333 -0.000000 8.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.022677 -0.013093 -0.009258 4.000000
0.000000 0.026185 -0.009258 4.000000
0.022677 0.013093 -0.018516 4.000000
0.000000 0.026185 0.018516 2.000000
-0.022677 0.039278 0.000000 8.000000
0.000000 -0.026185 0.037031 2.000000
0.022677 -0.039278 -0.027774 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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= 28240
dimension x,y,z NGX = 108 NGY = 108 NGZ = 108
dimension x,y,z NGXF= 216 NGYF= 216 NGZF= 216
support grid NGXF= 216 NGYF= 216 NGZF= 216
ions per type = 16 8 2 48 6
NGX,Y,Z is equivalent to a cutoff of 12.21, 12.21, 12.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.43, 24.43, 24.43 a.u.
SYSTEM = unknown system
POSCAR = * (Cs8NaAg3In4Cl24)2 (P1) ~ Structure O
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. 26.80 26.80 26.80*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= -0.494E-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 = 664.0000 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. = 28.07 189.44
Fermi-wavevector in a.u.,A,eV,Ry = 1.090627 2.060986 16.183681 1.189467
Thomas-Fermi vector in A = 2.226855
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 116
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 : 2245.76
direct lattice vectors reciprocal lattice vectors
14.699175940 0.000000000 0.000000000 0.068031025 -0.039277730 -0.027773550
7.349587980 12.729859780 0.000000000 0.000000000 0.078555461 -0.027773549
7.349587980 4.243286590 12.001826900 0.000000000 0.000000000 0.083320648
length of vectors
14.699175940 14.699175946 14.699175946 0.083320649 0.083320648 0.083320648
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02267701 -0.01309258 -0.00925785 0.148
0.00000000 0.02618515 -0.00925785 0.148
0.02267701 0.01309258 -0.01851570 0.148
0.00000000 0.02618515 0.01851570 0.074
-0.02267701 0.03927773 0.00000000 0.296
0.00000000 -0.02618515 0.03703140 0.074
0.02267701 -0.03927773 -0.02777355 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 -0.00000000 -0.00000000 0.148
0.00000000 0.33333333 -0.00000000 0.148
0.33333333 0.33333333 -0.00000000 0.148
0.00000000 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.00000000 0.296
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12480753 0.12480753 0.12480753
0.37519247 0.37519247 0.37519247
0.12480753 0.12480753 0.62557741
0.37519247 0.37519247 0.87442259
0.12480753 0.62557741 0.12480753
0.37519247 0.87442259 0.37519247
0.12504388 0.62498537 0.62498537
0.37495612 0.87501463 0.87501463
0.62557741 0.12480753 0.12480753
0.87442259 0.37519247 0.37519247
0.62498537 0.12504388 0.62498537
0.87501463 0.37495612 0.87501463
0.62498537 0.62498537 0.12504388
0.87501463 0.87501463 0.37495612
0.62498537 0.62498537 0.62498537
0.87501463 0.87501463 0.87501463
0.00000000 0.00000000 0.00000000
0.99960427 0.99960427 0.50039573
0.99960427 0.50039573 0.99960427
0.99960427 0.50039573 0.50039573
0.50039573 0.99960427 0.99960427
0.50039573 0.99960427 0.50039573
0.50039573 0.50039573 0.99960427
0.50000000 0.50000000 0.50000000
0.25000000 0.25000000 0.25000000
0.75000000 0.25000000 0.25000000
0.37980313 0.12019687 0.12019687
0.12019687 0.37980313 0.37980313
0.12019687 0.12019687 0.37980313
0.37980313 0.37980313 0.12019687
0.12019687 0.37980313 0.12019687
0.37980313 0.12019687 0.37980313
0.37811494 0.12188506 0.62197768
0.12188506 0.37811494 0.87802232
0.12188930 0.12188930 0.87811070
0.37811070 0.37811070 0.62188930
0.12188506 0.37811494 0.62197768
0.37811494 0.12188506 0.87802232
0.37811494 0.62197768 0.12188506
0.12188506 0.87802232 0.37811494
0.12188506 0.62197768 0.37811494
0.37811494 0.87802232 0.12188506
0.12188930 0.87811070 0.12188930
0.37811070 0.62188930 0.37811070
0.37811070 0.62188930 0.62188930
0.12188930 0.87811070 0.87811070
0.12188506 0.62197768 0.87802232
0.37811494 0.87802232 0.62197768
0.12188506 0.87802232 0.62197768
0.37811494 0.62197768 0.87802232
0.87811070 0.12188930 0.12188930
0.62188930 0.37811070 0.37811070
0.62197768 0.12188506 0.37811494
0.87802232 0.37811494 0.12188506
0.62197768 0.37811494 0.12188506
0.87802232 0.12188506 0.37811494
0.87802232 0.12188506 0.62197768
0.62197768 0.37811494 0.87802232
0.62197768 0.12188506 0.87802232
0.87802232 0.37811494 0.62197768
0.62188930 0.37811070 0.62188930
0.87811070 0.12188930 0.87811070
0.87802232 0.62197768 0.12188506
0.62197768 0.87802232 0.37811494
0.62188930 0.62188930 0.37811070
0.87811070 0.87811070 0.12188930
0.62197768 0.87802232 0.12188506
0.87802232 0.62197768 0.37811494
0.87794469 0.62205531 0.62205531
0.62205531 0.87794469 0.87794469
0.62205531 0.62205531 0.87794469
0.87794469 0.87794469 0.62205531
0.62205531 0.87794469 0.62205531
0.87794469 0.62205531 0.87794469
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
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):
3.66913569 2.11837647 1.49791837
11.03004026 6.36819671 4.50299508
7.34958798 4.24328659 7.50807179
14.69917595 8.48657318 10.49466856
7.34958798 8.49310683 1.49791837
14.69917595 12.72332614 4.50299508
11.02481192 10.60796816 7.50096623
18.37353999 14.85175139 10.50177412
11.03004026 2.11837647 1.49791837
18.36831163 6.36819671 4.50299508
14.69917587 4.24378310 7.50096623
22.04876400 8.48607668 10.50177412
14.69917587 8.48657314 1.50075500
22.04876400 12.72985982 4.50015845
18.37353984 10.60796816 7.50096623
25.72398801 14.85175139 10.50177412
0.00000000 0.00000000 0.00000000
25.71774101 14.84814468 6.00566293
25.71774101 10.61157487 11.99707742
22.04876392 8.49328997 6.00566293
22.04876393 16.96642959 11.99707742
18.37978684 14.84814468 6.00566293
18.37978684 10.61157487 11.99707742
14.69917595 8.48657319 6.00091345
7.34958797 4.24328659 3.00045672
14.69917595 4.24328659 3.00045672
7.34958797 2.04011907 1.44258203
7.34958798 6.44645412 4.55833142
5.44158893 3.14170283 4.55833142
9.25758702 5.34487036 1.44258203
5.44158893 5.34487036 1.44258203
9.25758702 3.14170283 4.55833142
11.02506268 4.19080927 7.46486845
11.02370125 8.53905050 10.53787190
9.14126025 5.27770906 10.53893262
12.90750368 7.45215072 7.46380773
9.14187864 7.45257972 7.46486845
12.90688529 5.27728006 10.53787190
11.02506268 8.43488189 1.46284339
11.02370125 12.78155107 4.53807006
9.14187864 9.52213871 4.53807006
12.90688529 11.69429426 1.46284339
9.14126025 11.69543731 1.46289428
12.90750368 9.52099565 4.53801917
14.69917595 10.55541811 7.46380773
14.69917596 14.90430144 10.53893262
12.81599191 11.64338899 10.53787190
16.58236000 13.81633057 7.46486845
12.81599191 13.81633057 7.46486845
16.58236000 11.64338899 10.53787190
14.69917594 2.06884493 1.46289428
14.69917595 6.41772826 4.53801917
12.81735334 3.15602978 4.53807006
16.58099855 5.33054341 1.46284339
12.81735334 5.33054341 1.46284339
16.58099855 3.15602978 4.53807006
18.37328921 4.19080927 7.46486845
18.37465066 8.53905050 10.53787190
16.49146661 5.27728006 10.53787190
20.25647326 7.45257972 7.46486845
16.49084822 7.45215072 7.46380773
20.25709165 5.27770906 10.53893262
18.37328921 8.43488189 1.46284339
18.37465066 12.78155107 4.53807006
16.49084822 9.52099565 4.53801917
20.25709165 11.69543731 1.46289428
16.49146661 11.69429426 1.46284339
20.25647326 9.52213871 4.53807006
22.04876392 10.55823583 7.46580015
22.04876393 14.90148373 10.53694020
20.16808242 11.64404780 10.53694020
23.92944543 13.81567175 7.46580015
20.16808242 13.81567175 7.46580015
23.92944543 11.64404780 10.53694020
11.02438196 6.36492989 9.00137017
11.02438197 10.60821648 3.00045672
14.69917596 12.72985978 9.00137017
18.37396993 6.36492989 9.00137017
18.37396993 10.60821648 3.00045672
22.04876392 12.72985978 9.00137017
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 57001
k-point 2 : 0.3333-0.0000-0.0000 plane waves: 56951
k-point 3 : 0.0000 0.3333-0.0000 plane waves: 56951
k-point 4 : 0.3333 0.3333-0.0000 plane waves: 56970
k-point 5 : 0.0000 0.3333 0.3333 plane waves: 56970
k-point 6 : -0.3333 0.3333-0.0000 plane waves: 57071
k-point 7 : 0.0000-0.3333 0.3333 plane waves: 57071
k-point 8 : 0.3333-0.3333-0.3333 plane waves: 57071
maximum and minimum number of plane-waves per node : 57071 56951
maximum number of plane-waves: 57071
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
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 561913. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 401899. kBytes
fftplans : 11202. kBytes
grid : 65615. kBytes
one-center: 1244. kBytes
wavefun : 51953. kBytes
INWAV: cpu time 0.0001: real time 0.0004
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 53
(NGX =216 NGY =216 NGZ =216)
gives a total of 148877 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 664.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 967 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.135
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0030: real time 0.0030
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1599: real time 0.1607
SETDIJ: cpu time 0.0096: real time 0.0096
EDDAV: cpu time 73.5194: real time 73.8910
LOOP: cpu time 73.6903: real time 74.0630
eigenvalue-minimisations : 7168
total energy-change (2. order) : 0.5884683E+04 (-0.2811634E+05)
number of electron 664.0000000 magnetization
augmentation part 664.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12926.14194806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.07943630
PAW double counting = 40452.11949579 -40166.36671703
entropy T*S EENTRO = -0.02810292
eigenvalues EBANDS = 2435.21874328
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5884.68308989 eV
energy without entropy = 5884.71119281 energy(sigma->0) = 5884.69714135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 80.2170: real time 80.6433
LOOP: cpu time 80.2160: real time 80.6423
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.5374997E+04 (-0.5068261E+04)
number of electron 664.0000000 magnetization
augmentation part 664.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12926.14194806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.07943630
PAW double counting = 40452.11949579 -40166.36671703
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2939.80685808
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.68559144 eV
energy without entropy = 509.68559144 energy(sigma->0) = 509.68559144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 83.2560: real time 83.7008
LOOP: cpu time 83.2560: real time 83.7008
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.7602505E+03 (-0.7510787E+03)
number of electron 664.0000000 magnetization
augmentation part 664.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12926.14194806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.07943630
PAW double counting = 40452.11949579 -40166.36671703
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3700.05740393
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.56495440 eV
energy without entropy = -250.56495440 energy(sigma->0) = -250.56495440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 85.8949: real time 86.3585
LOOP: cpu time 85.8949: real time 86.3585
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.3326329E+02 (-0.3301389E+02)
number of electron 664.0000000 magnetization
augmentation part 664.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12926.14194806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.07943630
PAW double counting = 40452.11949579 -40166.36671703
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3733.32069707
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.82824754 eV
energy without entropy = -283.82824754 energy(sigma->0) = -283.82824754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 96.7122: real time 97.2446
CHARGE: cpu time 1.7184: real time 1.7266
MIXING: cpu time 0.0034: real time 0.0035
LOOP: cpu time 98.4334: real time 98.9740
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.1521544E+01 (-0.1519372E+01)
number of electron 664.0000042 magnetization
augmentation part 18.8218149 magnetization
Broyden mixing:
rms(total) = 0.29538E+01 rms(broyden)= 0.29538E+01
rms(prec ) = 0.32460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12926.14194806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.07943630
PAW double counting = 40452.11949579 -40166.36671703
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3734.84224080
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.34979127 eV
energy without entropy = -285.34979127 energy(sigma->0) = -285.34979127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1327: real time 0.1387
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 94.9886: real time 95.5262
CHARGE: cpu time 1.7129: real time 1.7213
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 96.8459: real time 97.3979
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.1024025E+02 (-0.2321385E+01)
number of electron 664.0000044 magnetization
augmentation part 20.7008986 magnetization
Broyden mixing:
rms(total) = 0.20058E+01 rms(broyden)= 0.20058E+01
rms(prec ) = 0.20676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
1.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12905.75593590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1498.93946386
PAW double counting = 45384.91799491 -45088.09355182
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3763.91969513
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275.10954156 eV
energy without entropy = -275.10954156 energy(sigma->0) = -275.10954156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1331: real time 0.1401
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 98.5911: real time 99.1200
CHARGE: cpu time 1.7160: real time 1.7241
MIXING: cpu time 0.0035: real time 0.0036
LOOP: cpu time 100.4522: real time 100.9962
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.6930729E+00 (-0.8985917E+00)
number of electron 664.0000044 magnetization
augmentation part 20.8465226 magnetization
Broyden mixing:
rms(total) = 0.83605E+00 rms(broyden)= 0.83605E+00
rms(prec ) = 0.85372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
1.1844 2.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12924.15763567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.80671805
PAW double counting = 51632.11219577 -51332.93752046
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3753.04240886
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.41646864 eV
energy without entropy = -274.41646864 energy(sigma->0) = -274.41646864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1322: real time 0.1393
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 105.2555: real time 105.8284
CHARGE: cpu time 1.7164: real time 1.7248
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 107.1164: real time 107.7048
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2547923E-01 (-0.1245767E+00)
number of electron 664.0000043 magnetization
augmentation part 20.7968591 magnetization
Broyden mixing:
rms(total) = 0.25286E+00 rms(broyden)= 0.25286E+00
rms(prec ) = 0.26025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
1.0122 1.8543 1.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12910.97252958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.88794139
PAW double counting = 54188.80256369 -53892.99743625
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3762.96466965
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.44194787 eV
energy without entropy = -274.44194787 energy(sigma->0) = -274.44194787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1326: real time 0.1382
SETDIJ: cpu time 0.0080: real time 0.0081
EDDAV: cpu time 95.5903: real time 96.1358
CHARGE: cpu time 1.7166: real time 1.7248
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 97.4514: real time 98.0108
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.9173016E-02 (-0.7397658E-02)
number of electron 664.0000043 magnetization
augmentation part 20.7877059 magnetization
Broyden mixing:
rms(total) = 0.91704E-01 rms(broyden)= 0.91704E-01
rms(prec ) = 0.96636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
2.3026 1.1176 1.1176 1.7214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12904.24116928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.04329384
PAW double counting = 54246.39177207 -53951.49993677
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3768.94726328
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45112089 eV
energy without entropy = -274.45112089 energy(sigma->0) = -274.45112089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1389
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 99.1458: real time 99.7147
CHARGE: cpu time 1.7166: real time 1.7250
MIXING: cpu time 0.0051: real time 0.0052
LOOP: cpu time 101.0080: real time 101.5923
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3600551E-02 (-0.9977605E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7837682 magnetization
Broyden mixing:
rms(total) = 0.23210E-01 rms(broyden)= 0.23210E-01
rms(prec ) = 0.25022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.3144 1.6729 1.6729 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12905.08023218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.45766416
PAW double counting = 54414.76733370 -54120.27914412
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3768.12252553
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45472144 eV
energy without entropy = -274.45472144 energy(sigma->0) = -274.45472144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1394
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 100.7284: real time 101.2877
CHARGE: cpu time 1.7123: real time 1.7205
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 102.5853: real time 103.1605
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.7570434E-03 (-0.2999540E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7936398 magnetization
Broyden mixing:
rms(total) = 0.14237E-01 rms(broyden)= 0.14237E-01
rms(prec ) = 0.15000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
2.4098 2.4098 1.3193 1.3193 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.30873070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.59327075
PAW double counting = 54389.99749267 -54095.59203039
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.94766334
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45547848 eV
energy without entropy = -274.45547848 energy(sigma->0) = -274.45547848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1333: real time 0.1397
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 88.9764: real time 89.4502
CHARGE: cpu time 1.7149: real time 1.7224
MIXING: cpu time 0.0042: real time 0.0043
LOOP: cpu time 90.8375: real time 91.3252
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3576538E-03 (-0.5085648E-04)
number of electron 664.0000043 magnetization
augmentation part 20.7915659 magnetization
Broyden mixing:
rms(total) = 0.39546E-02 rms(broyden)= 0.39545E-02
rms(prec ) = 0.42973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
2.7651 2.3767 1.4021 1.4021 1.1552 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.63997373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.64085295
PAW double counting = 54354.75240707 -54060.48434777
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.52695719
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45583614 eV
energy without entropy = -274.45583614 energy(sigma->0) = -274.45583614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1390
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 77.8584: real time 78.2921
CHARGE: cpu time 1.7331: real time 1.7413
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 79.7362: real time 80.1853
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.7322227E+09 (-0.7297588E+09)
number of electron 663.9999035 magnetization
augmentation part -7.7754325 magnetization
Broyden mixing:
rms(total) = 0.79721E+03 rms(broyden)= 0.79721E+03
rms(prec ) = 0.79728E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
2.7521 2.3809 1.4013 1.4013 1.1552 0.9264 0.9264 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.65809688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.65531535
PAW double counting = -61203615.52632569 -54061.05410810
entropy T*S EENTRO = -0.04951573
eigenvalues EBANDS = ******************
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1385
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 96.8096: real time 97.3603
CHARGE: cpu time 1.7216: real time 1.7299
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 98.6759: real time 99.2415
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.7322228E+09 (-0.2564787E+04)
number of electron 664.0000046 magnetization
augmentation part 20.8134491 magnetization
Broyden mixing:
rms(total) = 0.25957E+01 rms(broyden)= 0.25600E+01
rms(prec ) = 0.25812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
2.7475 2.3627 1.4035 1.4035 1.1592 0.9275 0.9275 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.93625653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.73669532
PAW double counting = 54541.59083072 -54247.46179919
entropy T*S EENTRO = -0.00743777
eigenvalues EBANDS = -3678.82823055
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.10401546 eV
energy without entropy = -187.09657769 energy(sigma->0) = -187.10029658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1383
SETDIJ: cpu time 0.0087: real time 0.0088
EDDAV: cpu time 85.9071: real time 86.3682
CHARGE: cpu time 1.7180: real time 1.7254
MIXING: cpu time 0.0050: real time 0.0050
LOOP: cpu time 87.7704: real time 88.2456
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.8123117E+02 (-0.7293322E+02)
number of electron 664.0000044 magnetization
augmentation part 20.4344699 magnetization
Broyden mixing:
rms(total) = 0.18963E+01 rms(broyden)= 0.18944E+01
rms(prec ) = 0.19085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.7547 2.3810 1.3974 1.3974 1.1385 0.9335 0.9335 0.0486 0.0439 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12846.91680983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1500.87970470
PAW double counting = 65109.98550468 -64817.00931871
entropy T*S EENTRO = -0.00348643
eigenvalues EBANDS = -3814.07296153
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.33518461 eV
energy without entropy = -268.33169818 energy(sigma->0) = -268.33344140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1312: real time 0.1377
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 91.8632: real time 92.3689
CHARGE: cpu time 1.7125: real time 1.7205
MIXING: cpu time 0.0048: real time 0.0048
LOOP: cpu time 93.7197: real time 94.2400
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.6081923E+01 (-0.4334408E+01)
number of electron 664.0000044 magnetization
augmentation part 20.7876786 magnetization
Broyden mixing:
rms(total) = 0.86183E+00 rms(broyden)= 0.86166E+00
rms(prec ) = 0.87907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
2.7485 2.3840 1.3953 1.3953 1.1355 0.9523 0.9523 0.1957 0.1957 0.1525
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12883.71676389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1503.91227760
PAW double counting = 58401.87627557 -58111.23681307
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3784.05426649
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.41710775 eV
energy without entropy = -274.41710775 energy(sigma->0) = -274.41710775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1318: real time 0.1374
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 90.2825: real time 90.7780
CHARGE: cpu time 1.7126: real time 1.7205
MIXING: cpu time 0.0050: real time 0.0050
LOOP: cpu time 92.1404: real time 92.6494
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.1036630E+00 (-0.2189913E+00)
number of electron 664.0000043 magnetization
augmentation part 20.7254369 magnetization
Broyden mixing:
rms(total) = 0.66854E+00 rms(broyden)= 0.66853E+00
rms(prec ) = 0.67730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9724
2.7465 2.3833 1.3946 1.3946 1.1351 0.9523 0.9523 0.2333 0.2333 0.1217
0.1217 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12895.87773755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.76498588
PAW double counting = 57363.32917151 -57071.91580659
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3773.62356657
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.52077078 eV
energy without entropy = -274.52077078 energy(sigma->0) = -274.52077078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1380
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 95.8021: real time 96.3282
CHARGE: cpu time 1.7149: real time 1.7231
MIXING: cpu time 0.0048: real time 0.0049
LOOP: cpu time 97.6623: real time 98.2027
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.2230182E-01 (-0.8694044E-02)
number of electron 664.0000043 magnetization
augmentation part 20.7209826 magnetization
Broyden mixing:
rms(total) = 0.58162E+00 rms(broyden)= 0.58162E+00
rms(prec ) = 0.58735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
2.7621 2.3716 1.3879 1.3879 1.1536 0.9527 0.9527 0.4907 0.4907 0.2990
0.2990 0.2593 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12898.49070795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.92403081
PAW double counting = 56957.21606308 -56665.22092842
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3771.72910901
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.49846896 eV
energy without entropy = -274.49846896 energy(sigma->0) = -274.49846896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1380
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 99.4576: real time 100.0101
CHARGE: cpu time 1.7125: real time 1.7208
MIXING: cpu time 0.0049: real time 0.0050
LOOP: cpu time 101.3148: real time 101.8822
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1552301E-01 (-0.1193623E-02)
number of electron 664.0000043 magnetization
augmentation part 20.7391126 magnetization
Broyden mixing:
rms(total) = 0.46418E+00 rms(broyden)= 0.46418E+00
rms(prec ) = 0.46868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
2.7756 2.3783 1.4294 1.4294 1.4188 1.4188 1.1548 0.9547 0.9547 0.4454
0.4454 0.5953 0.3493 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12900.59630699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.08761121
PAW double counting = 56461.85137053 -56169.43969323
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3770.18811000
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.48294596 eV
energy without entropy = -274.48294596 energy(sigma->0) = -274.48294596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1324: real time 0.1386
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 95.4006: real time 95.9336
CHARGE: cpu time 1.7115: real time 1.7197
MIXING: cpu time 0.0050: real time 0.0051
LOOP: cpu time 97.2580: real time 97.8055
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.1332023E-01 (-0.9037757E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7445265 magnetization
Broyden mixing:
rms(total) = 0.34300E+00 rms(broyden)= 0.34300E+00
rms(prec ) = 0.34610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.0689 2.0689 2.7116 2.3984 1.4380 1.4380 1.1981 0.9257 0.9257 0.7356
0.7356 0.4612 0.4612 0.3383 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12902.81414335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.21887822
PAW double counting = 55963.20612591 -55670.22844117
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3768.65422786
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.46962573 eV
energy without entropy = -274.46962573 energy(sigma->0) = -274.46962573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1310: real time 0.1381
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 106.5068: real time 107.1069
CHARGE: cpu time 1.7137: real time 1.7220
MIXING: cpu time 0.0056: real time 0.0056
LOOP: cpu time 108.3659: real time 108.9816
eigenvalue-minimisations : 11264
total energy-change (2. order) : 0.5666736E-02 (-0.4664940E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7550294 magnetization
Broyden mixing:
rms(total) = 0.27535E+00 rms(broyden)= 0.27535E+00
rms(prec ) = 0.27754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.3095 2.3095 2.7320 2.4444 1.4930 1.4930 1.2485 0.9311 0.9311 0.9133
0.9133 0.4613 0.4613 0.5921 0.3401 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12903.95273708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.30951698
PAW double counting = 55685.14780270 -55391.82982749
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3767.94089662
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.46395899 eV
energy without entropy = -274.46395899 energy(sigma->0) = -274.46395899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1311: real time 0.1367
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 105.5230: real time 106.1165
CHARGE: cpu time 1.7138: real time 1.7221
MIXING: cpu time 0.0053: real time 0.0053
LOOP: cpu time 107.3817: real time 107.9892
eigenvalue-minimisations : 11136
total energy-change (2. order) : 0.1370432E-02 (-0.7066669E-04)
number of electron 664.0000043 magnetization
augmentation part 20.7594257 magnetization
Broyden mixing:
rms(total) = 0.24830E+00 rms(broyden)= 0.24830E+00
rms(prec ) = 0.25031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.3794 2.3794 2.7916 2.4412 1.4886 1.4886 1.2770 1.0148 1.0148 0.9088
0.9088 0.4609 0.4609 0.5578 0.5578 0.3396 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12904.20630107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.34367494
PAW double counting = 55564.49992624 -55271.08757922
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3767.81449197
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.46258856 eV
energy without entropy = -274.46258856 energy(sigma->0) = -274.46258856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1377
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 99.4315: real time 99.9884
CHARGE: cpu time 1.7119: real time 1.7201
MIXING: cpu time 0.0055: real time 0.0055
LOOP: cpu time 101.2886: real time 101.8602
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.2633153E-02 (-0.1018664E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7641160 magnetization
Broyden mixing:
rms(total) = 0.19612E+00 rms(broyden)= 0.19612E+00
rms(prec ) = 0.19769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.4034 2.4034 2.5678 2.5678 2.1252 1.1808 1.1808 1.2728 1.1796 0.4608
0.4608 0.9317 0.7966 0.7966 0.7777 0.7777 0.3397 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12904.91423762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.41598996
PAW double counting = 55350.96618618 -55057.35627438
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3767.37380207
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45995541 eV
energy without entropy = -274.45995541 energy(sigma->0) = -274.45995541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1389
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 97.3633: real time 97.9097
CHARGE: cpu time 1.7136: real time 1.7218
MIXING: cpu time 0.0060: real time 0.0060
LOOP: cpu time 99.2232: real time 99.7851
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.2774965E-02 (-0.2804000E-03)
number of electron 664.0000043 magnetization
augmentation part 20.7727495 magnetization
Broyden mixing:
rms(total) = 0.11751E+00 rms(broyden)= 0.11751E+00
rms(prec ) = 0.11838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.3858 2.3858 2.7277 2.7277 2.0998 0.4608 0.4608 1.0953 1.0953 1.1553
1.1553 0.9851 0.9851 0.9518 0.8213 0.8213 0.7285 0.3398 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12905.88346638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.51837451
PAW double counting = 55026.85996491 -54732.95558394
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.79865207
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45718044 eV
energy without entropy = -274.45718044 energy(sigma->0) = -274.45718044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1385
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 104.4896: real time 105.0960
CHARGE: cpu time 1.7141: real time 1.7229
MIXING: cpu time 0.0060: real time 0.0061
LOOP: cpu time 106.3494: real time 106.9716
eigenvalue-minimisations : 11008
total energy-change (2. order) : 0.3865721E-03 (-0.8658083E-04)
number of electron 664.0000043 magnetization
augmentation part 20.7781394 magnetization
Broyden mixing:
rms(total) = 0.97298E-01 rms(broyden)= 0.97298E-01
rms(prec ) = 0.97970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.5960 2.5960 2.6891 2.6891 1.9952 1.2318 1.2318 1.3427 1.3427 1.2108
0.4608 0.4608 0.6968 0.6968 0.9413 0.9413 0.7044 0.7044 0.3398 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.04269891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.54493819
PAW double counting = 54928.43969403 -54634.47035129
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.73055841
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45679387 eV
energy without entropy = -274.45679387 energy(sigma->0) = -274.45679387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1382
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 95.9069: real time 96.5016
CHARGE: cpu time 1.7134: real time 1.7219
MIXING: cpu time 0.0063: real time 0.0064
LOOP: cpu time 97.7666: real time 98.3763
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.7038541E-03 (-0.7091664E-04)
number of electron 664.0000043 magnetization
augmentation part 20.7827856 magnetization
Broyden mixing:
rms(total) = 0.53013E-01 rms(broyden)= 0.53013E-01
rms(prec ) = 0.53324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.7212 2.7212 2.6945 2.6945 2.0401 1.4034 1.4034 1.3288 1.3288 1.1837
0.9585 0.9585 0.4608 0.4608 0.7019 0.7019 0.6875 0.6188 0.6188 0.3397
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.55992667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.60948596
PAW double counting = 54723.78649449 -54429.65560414
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.43872218
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45609001 eV
energy without entropy = -274.45609001 energy(sigma->0) = -274.45609001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1312: real time 0.1377
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 97.5082: real time 98.1008
CHARGE: cpu time 1.7145: real time 1.7232
MIXING: cpu time 0.0067: real time 0.0067
LOOP: cpu time 99.3691: real time 99.9770
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.1380779E-03 (-0.6530773E-04)
number of electron 664.0000043 magnetization
augmentation part 20.7874090 magnetization
Broyden mixing:
rms(total) = 0.36668E-01 rms(broyden)= 0.36668E-01
rms(prec ) = 0.36750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.9469 2.9469 2.8028 2.4129 2.2350 1.5946 1.5946 1.2913 1.2913 1.1856
0.4609 0.4609 0.9356 0.9356 0.8037 0.8037 0.6690 0.6690 0.6120 0.6120
0.3398 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.77168505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.63923897
PAW double counting = 54626.03542594 -54331.82734799
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.33376633
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45595194 eV
energy without entropy = -274.45595194 energy(sigma->0) = -274.45595194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1327: real time 0.1396
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 102.6224: real time 103.2258
CHARGE: cpu time 1.7146: real time 1.7234
MIXING: cpu time 0.0064: real time 0.0065
LOOP: cpu time 104.4844: real time 105.1036
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.2265782E-04 (-0.7771827E-05)
number of electron 664.0000043 magnetization
augmentation part 20.7895260 magnetization
Broyden mixing:
rms(total) = 0.32842E-01 rms(broyden)= 0.32842E-01
rms(prec ) = 0.32871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
3.0124 3.0124 2.8039 2.3973 2.1946 1.6227 1.6227 1.2761 1.2761 1.2002
0.9356 0.9356 0.8418 0.8418 0.4609 0.4609 0.6443 0.6443 0.5916 0.5916
0.3399 0.0001 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.79731526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.65026751
PAW double counting = 54584.73664452 -54290.50637993
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.34132864
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45592928 eV
energy without entropy = -274.45592928 energy(sigma->0) = -274.45592928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1313: real time 0.1372
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 81.9269: real time 82.4165
LOOP: cpu time 82.0672: real time 82.5630
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.6652524E-05 (-0.1897003E-05)
number of electron 664.0000043 magnetization
augmentation part 20.7895260 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1703.02075682
Ewald energy TEWEN = -35976.89732118
-Hartree energ DENC = -12906.82794385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.65484649
PAW double counting = 54568.50489205 -54274.25671769
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3766.33318216
atomic energy EATOM = 48872.67874690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.45592263 eV
energy without entropy = -274.45592263 energy(sigma->0) = -274.45592263
--------------------------------------------------------------------------------------------------------
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 -47.9091 2 -47.9091 3 -47.9113 4 -47.9113 5 -47.9113
6 -47.9113 7 -47.9038 8 -47.9038 9 -47.9091 10 -47.9091
11 -47.9004 12 -47.9004 13 -47.9004 14 -47.9004 15 -47.9038
16 -47.9038 17 -98.7209 18 -98.7265 19 -98.7265 20 -98.7155
21 -98.7155 22 -98.7265 23 -98.7265 24 -98.7209 25 -46.2900
26 -46.1185 27 -92.9365 28 -92.9365 29 -92.9380 30 -92.9380
31 -92.9380 32 -92.9380 33 -92.9951 34 -92.9951 35 -93.0027
36 -93.0027 37 -92.9921 38 -92.9921 39 -92.9951 40 -92.9951
41 -92.9921 42 -92.9921 43 -93.0027 44 -93.0027 45 -93.0033
46 -93.0033 47 -92.9961 48 -92.9961 49 -92.9961 50 -92.9961
51 -92.8829 52 -92.8829 53 -92.8726 54 -92.8726 55 -92.8726
56 -92.8726 57 -92.9951 58 -92.9951 59 -92.9921 60 -92.9921
61 -93.0027 62 -93.0027 63 -92.9951 64 -92.9951 65 -93.0027
66 -93.0027 67 -92.9921 68 -92.9921 69 -93.0216 70 -93.0216
71 -93.0249 72 -93.0249 73 -93.0249 74 -93.0249 75 -75.1633
76 -75.1633 77 -75.1662 78 -75.1633 79 -75.1633 80 -75.1938
E-fermi : 1.8108 XC(G=0): -8.8014 alpha+bet : -8.9507
val. band max: 1.5309678997 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5799637896 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0489958899
Fermi energy: 1.8107713186
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6300 2.00000
2 -20.6299 2.00000
3 -20.6297 2.00000
4 -20.4650 2.00000
5 -20.4649 2.00000
6 -20.4645 2.00000
7 -18.2294 2.00000
8 -18.2215 2.00000
9 -18.2214 2.00000
10 -18.2212 2.00000
11 -18.2181 2.00000
12 -18.2179 2.00000
13 -18.2178 2.00000
14 -18.2170 2.00000
15 -18.2140 2.00000
16 -18.2134 2.00000
17 -18.2122 2.00000
18 -18.2106 2.00000
19 -18.2094 2.00000
20 -18.2078 2.00000
21 -18.2067 2.00000
22 -18.2034 2.00000
23 -13.1972 2.00000
24 -13.1821 2.00000
25 -13.1638 2.00000
26 -13.1326 2.00000
27 -13.1326 2.00000
28 -13.1275 2.00000
29 -13.1133 2.00000
30 -13.1109 2.00000
31 -13.1100 2.00000
32 -13.1049 2.00000
33 -13.0981 2.00000
34 -13.0981 2.00000
35 -13.0963 2.00000
36 -13.0908 2.00000
37 -13.0798 2.00000
38 -13.0786 2.00000
39 -12.9726 2.00000
40 -12.8623 2.00000
41 -12.8494 2.00000
42 -12.8491 2.00000
43 -12.8491 2.00000
44 -12.8458 2.00000
45 -12.8330 2.00000
46 -12.8305 2.00000
47 -12.6162 2.00000
48 -12.6162 2.00000
49 -12.5952 2.00000
50 -12.5489 2.00000
51 -12.4470 2.00000
52 -12.4470 2.00000
53 -12.4425 2.00000
54 -12.4355 2.00000
55 -12.4342 2.00000
56 -12.4340 2.00000
57 -12.4317 2.00000
58 -12.4314 2.00000
59 -12.4284 2.00000
60 -12.3935 2.00000
61 -12.3935 2.00000
62 -12.3892 2.00000
63 -12.3878 2.00000
64 -12.3878 2.00000
65 -12.3876 2.00000
66 -12.3866 2.00000
67 -12.3789 2.00000
68 -12.3788 2.00000
69 -12.3348 2.00000
70 -12.3296 2.00000
71 -12.1379 2.00000
72 -12.1378 2.00000
73 -12.1378 2.00000
74 -12.1377 2.00000
75 -12.1361 2.00000
76 -12.1360 2.00000
77 -12.1360 2.00000
78 -12.1359 2.00000
79 -12.1349 2.00000
80 -12.1348 2.00000
81 -12.1348 2.00000
82 -12.1347 2.00000
83 -12.1307 2.00000
84 -12.1306 2.00000
85 -12.1279 2.00000
86 -12.1279 2.00000
87 -12.1279 2.00000
88 -12.1279 2.00000
89 -12.1269 2.00000
90 -12.1269 2.00000
91 -12.1258 2.00000
92 -12.1258 2.00000
93 -12.1258 2.00000
94 -12.1258 2.00000
95 -11.4674 2.00000
96 -11.4494 2.00000
97 -11.4267 2.00000
98 -11.3584 2.00000
99 -11.3534 2.00000
100 -11.3470 2.00000
101 -11.3470 2.00000
102 -11.3339 2.00000
103 -11.3242 2.00000
104 -11.3229 2.00000
105 -11.3196 2.00000
106 -11.3196 2.00000
107 -11.3125 2.00000
108 -11.3038 2.00000
109 -11.2871 2.00000
110 -11.2812 2.00000
111 -5.2834 2.00000
112 -5.2834 2.00000
113 -5.2834 2.00000
114 -5.1529 2.00000
115 -5.1523 2.00000
116 -5.1517 2.00000
117 -5.1516 2.00000
118 -5.1516 2.00000
119 -5.1515 2.00000
120 -5.1515 2.00000
121 -5.1511 2.00000
122 -5.1507 2.00000
123 -5.1495 2.00000
124 -5.1483 2.00000
125 -5.1473 2.00000
126 -5.1473 2.00000
127 -5.1472 2.00000
128 -5.1465 2.00000
129 -5.1465 2.00000
130 -5.1419 2.00000
131 -5.1410 2.00000
132 -5.1400 2.00000
133 -5.1394 2.00000
134 -5.1385 2.00000
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FORLOC: cpu time 0.0441: real time 0.0443
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.295E-11 0.237E-11 0.198E-11 -.116E-13 -.513E-14 -.187E-13 -.596E-22 0.662E-23 0.000E+00 0.139E-12 -.804E-13 0.176E-12
0.664E-11 0.725E-11 0.481E-11 -.879E-14 -.749E-13 0.640E-13 -.265E-22 0.529E-22 -.529E-22 -.387E-12 0.191E-12 -.107E-12
0.592E-11 -.140E-11 0.450E-11 0.661E-13 -.734E-14 0.794E-13 0.860E-22 0.000E+00 -.662E-23 0.489E-13 -.329E-12 0.933E-13
0.418E-11 0.512E-11 -.515E-11 0.849E-13 -.283E-14 -.936E-13 0.331E-22 -.331E-23 0.662E-23 0.671E-13 0.297E-12 -.488E-12
0.430E-11 -.988E-12 0.325E-11 0.128E-12 -.106E-12 -.152E-13 0.662E-23 0.165E-22 0.000E+00 0.592E-12 0.233E-12 -.946E-13
-----------------------------------------------------------------------------------------------
0.358E-09 0.130E-09 0.461E-09 0.106E-12 0.696E-13 -.280E-13 -.278E-15 0.611E-15 -.167E-15 0.211E-11 0.118E-11 -.268E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66914 2.11838 1.49792 -0.002679 -0.009642 -0.006818
11.03004 6.36820 4.50300 0.002679 0.009642 0.006818
7.34959 4.24329 7.50807 0.000000 0.000577 0.011902
14.69918 8.48657 10.49467 -0.000000 -0.000577 -0.011902
7.34959 8.49311 1.49792 0.000000 0.011413 -0.003423
14.69918 12.72333 4.50300 -0.000000 -0.011413 0.003423
11.02481 10.60797 7.50097 0.002555 -0.002085 -0.001475
18.37354 14.85175 10.50177 -0.002555 0.002085 0.001475
11.03004 2.11838 1.49792 0.002679 -0.009642 -0.006818
18.36831 6.36820 4.50300 -0.002679 0.009642 0.006818
14.69918 4.24378 7.50097 0.000000 0.003430 0.007457
22.04876 8.48608 10.50177 -0.000000 -0.003430 -0.007457
14.69918 8.48657 1.50076 0.000000 0.008174 0.000748
22.04876 12.72986 4.50016 -0.000000 -0.008174 -0.000748
18.37354 10.60797 7.50097 -0.002555 -0.002085 -0.001475
25.72399 14.85175 10.50177 0.002555 0.002085 0.001475
0.00000 0.00000 0.00000 0.000000 0.058808 0.041584
25.71774 14.84814 6.00566 -0.065920 0.023785 -0.033637
25.71774 10.61157 11.99708 -0.065920 -0.023785 0.033637
22.04876 8.49329 6.00566 0.000000 0.016300 0.011526
22.04876 16.96643 11.99708 -0.000000 -0.016300 -0.011526
18.37979 14.84814 6.00566 0.065920 0.023785 -0.033637
18.37979 10.61157 11.99708 0.065920 -0.023785 0.033637
14.69918 8.48657 6.00091 -0.000000 -0.058808 -0.041584
7.34959 4.24329 3.00046 -0.000000 0.000000 -0.000000
14.69918 4.24329 3.00046 -0.000000 0.000000 -0.000000
7.34959 2.04012 1.44258 -0.000000 -0.012028 -0.008505
7.34959 6.44645 4.55833 0.000000 0.012028 0.008505
5.44159 3.14170 4.55833 -0.020537 -0.011068 0.015653
9.25759 5.34487 1.44258 0.020537 0.011068 -0.015653
5.44159 5.34487 1.44258 -0.020537 0.011068 -0.015653
9.25759 3.14170 4.55833 0.020537 -0.011068 0.015653
11.02506 4.19081 7.46487 0.007390 -0.008829 -0.001378
11.02370 8.53905 10.53787 -0.007390 0.008829 0.001378
9.14126 5.27771 10.53893 -0.007888 -0.002569 0.008013
12.90750 7.45215 7.46381 0.007888 0.002569 -0.008013
9.14188 7.45258 7.46487 0.000349 0.006437 0.004796
12.90689 5.27728 10.53787 -0.000349 -0.006437 -0.004796
11.02506 8.43488 1.46284 0.007390 -0.004243 -0.007865
11.02370 12.78155 4.53807 -0.007390 0.004243 0.007865
9.14188 9.52214 4.53807 0.000349 0.006667 0.004470
12.90689 11.69429 1.46284 -0.000349 -0.006667 -0.004470
9.14126 11.69544 1.46289 -0.007888 0.006699 -0.005093
12.90750 9.52100 4.53802 0.007888 -0.006699 0.005093
14.69918 10.55542 7.46381 0.000000 0.001429 0.001010
14.69918 14.90430 10.53893 -0.000000 -0.001429 -0.001010
12.81599 11.64339 10.53787 -0.003565 0.004683 -0.006623
16.58236 13.81633 7.46487 0.003565 -0.004683 0.006623
12.81599 13.81633 7.46487 -0.003565 -0.004683 0.006623
16.58236 11.64339 10.53787 0.003565 0.004683 -0.006623
14.69918 2.06884 1.46289 -0.000000 -0.224055 -0.158431
14.69918 6.41773 4.53802 0.000000 0.224055 0.158431
12.81735 3.15603 4.53807 -0.190434 -0.117937 0.166787
16.58100 5.33054 1.46284 0.190434 0.117937 -0.166787
12.81735 5.33054 1.46284 -0.190434 0.117937 -0.166787
16.58100 3.15603 4.53807 0.190434 -0.117937 0.166787
18.37329 4.19081 7.46487 -0.007390 -0.008829 -0.001378
18.37465 8.53905 10.53787 0.007390 0.008829 0.001378
16.49147 5.27728 10.53787 0.000349 -0.006437 -0.004796
20.25647 7.45258 7.46487 -0.000349 0.006437 0.004796
16.49085 7.45215 7.46381 -0.007888 0.002569 -0.008013
20.25709 5.27771 10.53893 0.007888 -0.002569 0.008013
18.37329 8.43488 1.46284 -0.007390 -0.004243 -0.007865
18.37465 12.78155 4.53807 0.007390 0.004243 0.007865
16.49085 9.52100 4.53802 -0.007888 -0.006699 0.005093
20.25709 11.69544 1.46289 0.007888 0.006699 -0.005093
16.49147 11.69429 1.46284 0.000349 -0.006667 -0.004470
20.25647 9.52214 4.53807 -0.000349 0.006667 0.004470
22.04876 10.55824 7.46580 0.000000 0.008582 0.006068
22.04876 14.90148 10.53694 -0.000000 -0.008582 -0.006068
20.16808 11.64405 10.53694 0.002233 -0.000555 0.000785
23.92945 13.81567 7.46580 -0.002233 0.000555 -0.000785
20.16808 13.81567 7.46580 0.002233 0.000555 -0.000785
23.92945 11.64405 10.53694 -0.002233 -0.000555 0.000785
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
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 = -274.4559226254 eV
energy without entropy= -274.4559226254 energy(sigma->0) = -274.45592263
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1419: real time 0.1425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0663: real time 0.0681
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.1334: real time 0.1337
ORTHCH: cpu time 11.1458: real time 11.2175
LOOP+: cpu time 2906.7562: real time 2923.2848
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.1307: real time 0.1317
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 77.4118: real time 77.8597
CHARGE: cpu time 1.7147: real time 1.7230
MIXING: cpu time 0.0036: real time 0.0036
LOOP: cpu time 79.2696: real time 79.7268
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1063194E-01 (-0.2532120E+00)
number of electron 664.0000045 magnetization
augmentation part 20.7858233 magnetization
free energy = -0.274466561214E+03 energy without entropy= -0.274466561214E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1376
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 90.5380: real time 91.0724
CHARGE: cpu time 1.7125: real time 1.7213
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 92.3942: real time 92.9433
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.8470382E-02 (-0.1078923E-01)
number of electron 664.0000045 magnetization
augmentation part 20.7877621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
free energy = -0.274475031595E+03 energy without entropy= -0.274475031595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1375
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 99.6287: real time 100.2215
CHARGE: cpu time 1.7145: real time 1.7233
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 101.4868: real time 102.0945
eigenvalue-minimisations : 10432
total energy-change (2. order) : 0.5893569E-03 (-0.3817737E-03)
number of electron 664.0000046 magnetization
augmentation part 20.7919811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
1.1589 1.1589
free energy = -0.274474442238E+03 energy without entropy= -0.274474442238E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1384
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 98.1425: real time 98.7260
CHARGE: cpu time 1.7125: real time 1.7215
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 99.9987: real time 100.5980
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.3026617E-03 (-0.9338627E-04)
number of electron 664.0000045 magnetization
augmentation part 20.7903801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
2.0027 1.0383 1.0383
free energy = -0.274474139577E+03 energy without entropy= -0.274474139577E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.1312: real time 0.1379
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 106.4128: real time 107.0351
CHARGE: cpu time 1.7075: real time 1.7161
MIXING: cpu time 0.0041: real time 0.0042
LOOP: cpu time 108.2638: real time 108.9017
eigenvalue-minimisations : 11264
total energy-change (2. order) : 0.7040906E-04 (-0.1988713E-04)
number of electron 664.0000045 magnetization
augmentation part 20.7909783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.3907 1.1731 1.1731 0.8767
free energy = -0.274474069167E+03 energy without entropy= -0.274474069167E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1514
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 97.2534: real time 97.8037
CHARGE: cpu time 1.7119: real time 1.7203
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 99.1225: real time 99.6882
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.1670421E-04 (-0.6528645E-05)
number of electron 664.0000045 magnetization
augmentation part 20.7909387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.3849 1.2238 1.2238 0.8468 0.4342
free energy = -0.274474052463E+03 energy without entropy= -0.274474052463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1368
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 73.5634: real time 73.9741
LOOP: cpu time 73.7041: real time 74.1204
eigenvalue-minimisations : 7104
total energy-change (2. order) : 0.2354667E-05 (-0.1201740E-05)
number of electron 664.0000045 magnetization
augmentation part 20.7909387 magnetization
free energy = -0.274474050109E+03 energy without entropy= -0.274474050109E+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 -47.9196 2 -47.9196 3 -47.9068 4 -47.9068 5 -47.9068
6 -47.9068 7 -47.8995 8 -47.8995 9 -47.9196 10 -47.9196
11 -47.9114 12 -47.9114 13 -47.9114 14 -47.9114 15 -47.8995
16 -47.8995 17 -98.7188 18 -98.7235 19 -98.7235 20 -98.7166
21 -98.7166 22 -98.7235 23 -98.7235 24 -98.7188 25 -46.2910
26 -46.2042 27 -92.9347 28 -92.9347 29 -92.9328 30 -92.9328
31 -92.9328 32 -92.9328 33 -92.9905 34 -92.9905 35 -92.9989
36 -92.9989 37 -92.9913 38 -92.9913 39 -92.9905 40 -92.9905
41 -92.9913 42 -92.9913 43 -92.9989 44 -92.9989 45 -92.9877
46 -92.9877 47 -92.9794 48 -92.9794 49 -92.9794 50 -92.9794
51 -92.9298 52 -92.9298 53 -92.9194 54 -92.9194 55 -92.9194
56 -92.9194 57 -92.9905 58 -92.9905 59 -92.9913 60 -92.9913
61 -92.9989 62 -92.9989 63 -92.9905 64 -92.9905 65 -92.9989
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val. band max: 1.5313146333 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5890020324 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0576873992
Fermi energy: 1.8077772180
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.7082: real time 1.7157
FORLOC: cpu time 0.0439: real time 0.0441
FORNL : cpu time 23.6224: real time 23.8030
STRESS: cpu time 96.2373: real time 96.8162
FORCOR: cpu time 0.1510: real time 0.1516
FORHAR: cpu time 0.0646: real time 0.0648
MIXING: cpu time 0.0038: real time 0.0038
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 1702.36373 1702.36373 1702.36373
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Hartree 4333.91375 4293.60259 4291.87665 -0.00000 2.44085 -0.00000
E(xc) -2707.18778 -2707.18559 -2707.18722 0.00004 0.00232 0.00003
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n-local 4191.11442 4190.72232 4191.51844 0.09556 0.07941 0.55857
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Kinetic 9280.10074 9279.08930 9280.93108 0.13288 0.29769 1.47780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 0.4228934 0.4035219 0.4083450 0.0000000 -0.0068209 0.0000000
in kB 0.3015851 0.2877704 0.2912100 0.0000000 -0.0048643 0.0000000
external PRESSURE = 0.2935219 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2246.63
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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-----------------------------------------------------------------------------------------------
0.116E-09 -.110E-09 -.441E-10 -.442E-12 -.609E-13 -.287E-12 -.117E-14 -.222E-15 0.333E-15 0.818E-11 0.180E-10 0.164E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66951 2.11817 1.49777 0.007266 -0.014562 -0.010297
11.03168 6.36943 4.50387 -0.007266 0.014562 0.010297
7.35060 4.24382 7.50958 0.000000 -0.003046 0.012009
14.70119 8.48756 10.49539 -0.000000 0.003046 -0.012009
7.35060 8.49470 1.49792 0.000000 0.010306 -0.006875
14.70119 12.72433 4.50369 -0.000000 -0.010306 0.006875
11.02645 10.60916 7.50181 0.005559 -0.000176 -0.000125
18.37593 14.85365 10.50312 -0.005559 0.000176 0.000125
11.03168 2.11817 1.49777 -0.007266 -0.014562 -0.010297
18.37070 6.36943 4.50387 0.007266 0.014562 0.010297
14.70119 4.24445 7.50225 0.000000 0.003346 0.018506
22.05179 8.48693 10.50271 -0.000000 -0.003346 -0.018506
14.70119 8.48801 1.50095 0.000000 0.018562 -0.003014
22.05179 12.73102 4.50065 -0.000000 -0.018562 0.003014
18.37593 10.60916 7.50181 -0.005559 -0.000176 -0.000125
25.72764 14.85365 10.50312 0.005559 0.000176 0.000125
14.70119 0.00284 0.00201 -0.000000 -0.024465 -0.017300
25.71808 14.85111 6.00475 0.009123 -0.017783 0.025150
25.71808 10.61170 12.00017 0.009123 0.017783 -0.025150
22.05179 8.49511 6.00695 0.000000 0.012855 0.009090
22.05179 16.96770 11.99798 -0.000000 -0.012855 -0.009090
18.38549 14.85111 6.00475 -0.009123 -0.017783 0.025150
18.38549 10.61170 12.00017 -0.009123 0.017783 -0.025150
14.70119 8.48477 5.99964 0.000000 0.024465 0.017300
7.35060 4.24380 3.00082 0.000000 -0.000000 -0.000000
14.70119 4.24380 3.00082 0.000000 0.000000 -0.000000
7.35060 2.03979 1.44235 -0.000000 -0.012915 -0.009132
7.35060 6.44782 4.55930 0.000000 0.012915 0.009132
5.44134 3.14154 4.55965 -0.011528 -0.007248 0.010250
9.25985 5.34606 1.44199 0.011528 0.007248 -0.010250
5.44134 5.34606 1.44199 -0.011528 0.007248 -0.010250
9.25985 3.14154 4.55965 0.011528 -0.007248 0.010250
11.02693 4.19088 7.46573 0.006833 -0.002994 0.004259
11.02486 8.54050 10.53924 -0.006833 0.002994 -0.004259
9.14213 5.27821 10.54063 -0.002437 -0.000122 0.002473
12.90965 7.45317 7.46434 0.002437 0.000122 -0.002473
9.14315 7.45379 7.46601 -0.001436 0.007467 0.003971
12.90864 5.27759 10.53895 0.001436 -0.007467 -0.003971
11.02693 8.43571 1.46262 0.006833 0.003017 -0.004242
11.02486 12.78332 4.53898 -0.006833 -0.003017 0.004242
9.14315 9.52362 4.53883 -0.001436 0.006233 0.005716
12.90864 11.69541 1.46278 0.001436 -0.006233 -0.005716
9.14213 11.69720 1.46280 -0.002437 0.002291 -0.000939
12.90965 9.52183 4.53881 0.002437 -0.002291 0.000939
14.70119 10.55677 7.46476 -0.000000 -0.013527 -0.009565
14.70119 14.90604 10.54016 0.000000 0.013527 0.009565
12.81758 11.64502 10.53884 -0.017005 -0.002835 0.004009
16.58480 13.81779 7.46608 0.017005 0.002835 -0.004009
12.81758 13.81779 7.46608 -0.017005 0.002835 -0.004009
16.58480 11.64502 10.53884 0.017005 -0.002835 0.004009
14.70119 2.05829 1.45543 -0.000000 -0.116914 -0.082671
14.70119 6.42932 4.54621 0.000000 0.116914 0.082671
12.80992 3.15072 4.54668 -0.095571 -0.063948 0.090436
16.59246 5.33689 1.45496 0.095571 0.063948 -0.090436
12.80992 5.33689 1.45496 -0.095571 0.063948 -0.090436
16.59246 3.15072 4.54668 0.095571 -0.063948 0.090436
18.37545 4.19088 7.46573 -0.006833 -0.002994 0.004259
18.37752 8.54050 10.53924 0.006833 0.002994 -0.004259
16.49374 5.27759 10.53895 -0.001436 -0.007467 -0.003971
20.25923 7.45379 7.46601 0.001436 0.007467 0.003971
16.49273 7.45317 7.46434 -0.002437 0.000122 -0.002473
20.26025 5.27821 10.54063 0.002437 -0.000122 0.002473
18.37545 8.43571 1.46262 -0.006833 0.003017 -0.004242
18.37752 12.78332 4.53898 0.006833 -0.003017 0.004242
16.49273 9.52183 4.53881 -0.002437 -0.002291 0.000939
20.26025 11.69720 1.46280 0.002437 0.002291 -0.000939
16.49374 11.69541 1.46278 -0.001436 -0.006233 -0.005716
20.25923 9.52362 4.53883 0.001436 0.006233 0.005716
22.05179 10.55993 7.46700 0.000000 0.006667 0.004714
22.05179 14.90288 10.53793 -0.000000 -0.006667 -0.004714
20.17095 11.64543 10.53827 0.006575 0.002727 -0.003857
23.93262 13.81738 7.46666 -0.006575 -0.002727 0.003857
20.17095 13.81738 7.46666 0.006575 -0.002727 0.003857
23.93262 11.64543 10.53827 -0.006575 0.002727 -0.003857
11.02589 6.36569 9.00248 0.000000 -0.000000 -0.000000
11.02589 10.60952 3.00080 0.000000 -0.000000 -0.000000
14.70119 12.73140 9.00246 0.000000 -0.000000 -0.000000
18.37649 6.36569 9.00248 0.000000 0.000000 -0.000000
18.37649 10.60952 3.00080 0.000000 -0.000000 -0.000000
22.05179 12.73140 9.00246 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 = -274.4740501086 eV
energy without entropy= -274.4740501086 energy(sigma->0) = -274.47405011
d Force = 0.1792291E-01[ 0.114E-01, 0.244E-01] d Energy = 0.1812748E-01-0.205E-03
d Force =-0.1012109E+02[-0.104E+02,-0.984E+01] d Ewald =-0.1474649E+02 0.463E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1424: real time 0.1431
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.018127 1 .order -0.018041 -0.024503 -0.011580
(g-gl).g = 0.245E-01 g.g = 0.245E-01 gl.gl = 0.000E+00
g(Force) = 0.244E-01 g(Stress)= 0.825E-04 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.83479 (harmonic = 1.89603) maximal distance =0.01983234
next E = -274.478934 (d E = -0.02301)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0664: real time 0.0680
FEWALD: cpu time 0.0017: real time 0.0017
GENKIN: cpu time 0.1337: real time 0.1341
ORTHCH: cpu time 11.1926: real time 11.2581
LOOP+: cpu time 787.9057: real time 792.5785
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.1309: real time 0.1319
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 75.7693: real time 76.1674
CHARGE: cpu time 1.7119: real time 1.7200
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 77.6243: real time 78.0316
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.2620912E-03 (-0.1763197E+00)
number of electron 664.0000047 magnetization
augmentation part 20.7869250 magnetization
free energy = -0.274473790372E+03 energy without entropy= -0.274473790372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1381
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 91.0852: real time 91.5636
CHARGE: cpu time 1.7149: real time 1.7227
MIXING: cpu time 0.0035: real time 0.0035
LOOP: cpu time 92.9437: real time 93.4365
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.5941151E-02 (-0.7600523E-02)
number of electron 664.0000047 magnetization
augmentation part 20.7883591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
0.8654
free energy = -0.274479731523E+03 energy without entropy= -0.274479731523E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.1318: real time 0.1381
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 99.6722: real time 100.1928
CHARGE: cpu time 1.7135: real time 1.7213
MIXING: cpu time 0.0037: real time 0.0038
LOOP: cpu time 101.5299: real time 102.0647
eigenvalue-minimisations : 10432
total energy-change (2. order) : 0.4375090E-03 (-0.2589252E-03)
number of electron 664.0000047 magnetization
augmentation part 20.7917027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
0.9025 0.9025
free energy = -0.274479294014E+03 energy without entropy= -0.274479294014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.1327: real time 0.1396
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 103.7556: real time 104.3004
CHARGE: cpu time 1.7095: real time 1.7172
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 105.6104: real time 106.1699
eigenvalue-minimisations : 10944
total energy-change (2. order) : 0.1916305E-03 (-0.5635635E-04)
number of electron 664.0000047 magnetization
augmentation part 20.7904943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
0.9254 1.2627 1.2627
free energy = -0.274479102384E+03 energy without entropy= -0.274479102384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1370
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 103.8926: real time 104.4380
CHARGE: cpu time 1.7153: real time 1.7230
MIXING: cpu time 0.0040: real time 0.0041
LOOP: cpu time 105.7520: real time 106.3108
eigenvalue-minimisations : 10944
total energy-change (2. order) : 0.8733717E-04 (-0.9052228E-05)
number of electron 664.0000047 magnetization
augmentation part 20.7906061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.2324 1.0685 1.0685 1.0114
free energy = -0.274479015047E+03 energy without entropy= -0.274479015047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1378
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 93.6231: real time 94.0883
CHARGE: cpu time 1.7107: real time 1.7179
MIXING: cpu time 0.0040: real time 0.0041
LOOP: cpu time 95.4783: real time 95.9565
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.3048824E-04 (-0.4759402E-05)
number of electron 664.0000047 magnetization
augmentation part 20.7908250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
2.6983 1.3618 1.3618 0.9989 0.9989
free energy = -0.274478984558E+03 energy without entropy= -0.274478984558E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1381
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 95.2830: real time 95.7809
LOOP: cpu time 95.4236: real time 95.9283
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.3388952E-05 (-0.3694014E-05)
number of electron 664.0000047 magnetization
augmentation part 20.7908250 magnetization
free energy = -0.274478981170E+03 energy without entropy= -0.274478981170E+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 -47.9304 2 -47.9304 3 -47.9027 4 -47.9027 5 -47.9027
6 -47.9027 7 -47.8951 8 -47.8951 9 -47.9304 10 -47.9304
11 -47.9221 12 -47.9221 13 -47.9221 14 -47.9221 15 -47.8951
16 -47.8951 17 -98.7167 18 -98.7206 19 -98.7206 20 -98.7161
21 -98.7161 22 -98.7206 23 -98.7206 24 -98.7167 25 -46.2908
26 -46.2826 27 -92.9331 28 -92.9331 29 -92.9289 30 -92.9289
31 -92.9289 32 -92.9289 33 -92.9870 34 -92.9870 35 -92.9960
36 -92.9960 37 -92.9905 38 -92.9905 39 -92.9870 40 -92.9870
41 -92.9905 42 -92.9905 43 -92.9960 44 -92.9960 45 -92.9745
46 -92.9745 47 -92.9652 48 -92.9652 49 -92.9652 50 -92.9652
51 -92.9704 52 -92.9704 53 -92.9600 54 -92.9600 55 -92.9600
56 -92.9600 57 -92.9870 58 -92.9870 59 -92.9905 60 -92.9905
61 -92.9960 62 -92.9960 63 -92.9870 64 -92.9870 65 -92.9960
66 -92.9960 67 -92.9905 68 -92.9905 69 -93.0231 70 -93.0231
71 -93.0194 72 -93.0194 73 -93.0194 74 -93.0194 75 -75.1558
76 -75.1558 77 -75.1383 78 -75.1558 79 -75.1558 80 -75.1868
E-fermi : 1.8054 XC(G=0): -8.7969 alpha+bet : -8.9443
val. band max: 1.5321922827 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5969343919 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0647421093
Fermi energy: 1.8053930626
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6301 2.00000
3 -20.6301 2.00000
4 -20.6246 2.00000
5 -20.6244 2.00000
6 -20.6240 2.00000
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275 -0.1267 2.00000
276 -0.1246 2.00000
277 -0.1027 2.00000
278 -0.0864 2.00000
279 -0.0254 2.00000
280 0.0001 2.00000
281 0.0078 2.00000
282 0.0246 2.00000
283 0.0386 2.00000
284 0.0388 2.00000
285 0.0432 2.00000
286 0.0497 2.00000
287 0.0510 2.00000
288 0.0667 2.00000
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290 0.1233 2.00000
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300 0.2171 2.00000
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305 0.2414 2.00000
306 0.2426 2.00000
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310 0.3611 2.00000
311 0.3716 2.00000
312 0.3727 2.00000
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314 0.3869 2.00000
315 0.4292 2.00000
316 0.4347 2.00000
317 0.4356 2.00000
318 0.4360 2.00000
319 0.4383 2.00000
320 0.4558 2.00000
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323 0.5280 2.00000
324 0.9426 2.00000
325 0.9426 2.00000
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327 0.9516 2.00000
328 1.2855 2.00000
329 1.3302 2.00000
330 1.3965 2.00000
331 1.4589 2.00000
332 1.5322 2.00000
333 2.5969 0.00000
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345 6.5025 0.00000
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350 6.8100 0.00000
351 7.2659 0.00000
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379 7.9832 0.00000
380 7.9887 0.00000
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382 8.0025 0.00000
383 8.0029 0.00000
384 8.0095 0.00000
385 8.0234 0.00000
386 8.0283 0.00000
387 8.0363 0.00000
388 8.0380 0.00000
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391 8.1171 0.00000
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394 8.5220 0.00000
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396 8.5766 0.00000
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398 8.5891 0.00000
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403 8.7394 0.00000
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408 8.7745 0.00000
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410 8.7872 0.00000
411 8.8905 0.00000
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413 8.8946 0.00000
414 8.9966 0.00000
415 8.9990 0.00000
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419 9.0636 0.00000
420 9.0660 0.00000
421 9.0745 0.00000
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423 9.0935 0.00000
424 9.1021 0.00000
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426 9.2697 0.00000
427 9.2706 0.00000
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429 9.4183 0.00000
430 9.4205 0.00000
431 9.4377 0.00000
432 9.4416 0.00000
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446 9.7032 0.00000
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448 9.7378 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
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2 -20.6301 2.00000
3 -20.6301 2.00000
4 -20.6246 2.00000
5 -20.6244 2.00000
6 -20.6240 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.7101: real time 1.7172
FORLOC: cpu time 0.0438: real time 0.0439
FORNL : cpu time 23.6298: real time 23.8128
STRESS: cpu time 96.3811: real time 96.9414
FORCOR: cpu time 0.1510: real time 0.1516
FORHAR: cpu time 0.0651: real time 0.0653
MIXING: cpu time 0.0038: real time 0.0038
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 1701.81550 1701.81550 1701.81550
Ewald -11953.66247-11997.06901-11998.94459 0.00003 2.65248 0.00002
Hartree 4338.03129 4297.02733 4295.22647 -0.00000 2.54680 -0.00000
E(xc) -2707.23136 -2707.22916 -2707.23084 0.00004 0.00237 0.00003
Local -5588.14366 -5503.63234 -5500.00659 -0.00083 -5.12758 -0.00059
n-local 4191.39083 4190.99510 4191.79389 0.09517 0.07129 0.55642
augment 738.19964 738.18397 738.18364 0.00087 0.00047 0.00062
Kinetic 9280.31563 9279.31962 9281.15195 0.13242 0.30022 1.47217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7154042 0.6971645 0.7032980 0.0000000 -0.0086741 0.0000000
in kB 0.5100240 0.4970206 0.5013933 0.0000000 -0.0061839 0.0000000
external PRESSURE = 0.5028127 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2247.35
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)
-----------------------------------------------------------------------------------
3.66982 2.11799 1.49765 0.015600 -0.018699 -0.013222
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11.02781 10.61015 7.50251 0.008143 0.001466 0.001036
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11.03305 2.11799 1.49765 -0.015600 -0.018699 -0.013222
18.37269 6.37047 4.50460 0.015600 0.018699 0.013222
14.70287 4.24501 7.50333 0.000000 0.003294 0.027894
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22.05431 8.49662 6.00802 0.000000 0.010005 0.007074
22.05431 16.96877 11.99873 -0.000000 -0.010005 -0.007074
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9.26173 5.34705 1.44150 0.004744 0.003545 -0.005014
5.44114 5.34705 1.44150 -0.004744 0.003545 -0.005014
9.26173 3.14141 4.56075 0.004744 -0.003545 0.005014
11.02849 4.19094 7.46644 0.006850 0.002596 0.008484
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12.91145 7.45403 7.46478 -0.002410 -0.002627 0.001540
9.14421 7.45480 7.46697 -0.002355 0.008089 0.003324
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11.02849 8.43641 1.46244 0.006850 0.008864 -0.000380
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9.14421 9.52486 4.53946 -0.002355 0.005831 0.006518
12.91010 11.69634 1.46272 0.002355 -0.005831 -0.006518
9.14286 11.69867 1.46272 0.002410 -0.000577 0.002990
12.91145 9.52253 4.53946 -0.002410 0.000577 -0.002990
14.70287 10.55790 7.46556 -0.000000 -0.025788 -0.018235
14.70287 14.90749 10.54119 0.000000 0.025788 0.018235
12.81890 11.64638 10.53965 -0.027876 -0.008973 0.012690
16.58684 13.81901 7.46710 0.027876 0.008973 -0.012690
12.81890 13.81901 7.46710 -0.027876 0.008973 -0.012690
16.58684 11.64638 10.53965 0.027876 -0.008973 0.012690
14.70287 2.04947 1.44919 -0.000000 -0.023867 -0.016876
14.70287 6.43899 4.55306 0.000000 0.023867 0.016876
12.80372 3.14628 4.55386 -0.013319 -0.016661 0.023562
16.60203 5.34218 1.44839 0.013319 0.016661 -0.023562
12.80372 5.34218 1.44839 -0.013319 0.016661 -0.023562
16.60203 3.14628 4.55386 0.013319 -0.016661 0.023562
18.37725 4.19094 7.46644 -0.006850 0.002596 0.008484
18.37992 8.54171 10.54037 0.006850 -0.002596 -0.008484
16.49564 5.27785 10.53985 -0.002355 -0.008089 -0.003324
20.26153 7.45480 7.46697 0.002355 0.008089 0.003324
16.49430 7.45403 7.46478 0.002410 -0.002627 0.001540
20.26288 5.27862 10.54204 -0.002410 0.002627 -0.001540
18.37725 8.43641 1.46244 -0.006850 0.008864 -0.000380
18.37992 12.78480 4.53974 0.006850 -0.008864 0.000380
16.49430 9.52253 4.53946 0.002410 0.000577 -0.002990
20.26288 11.69867 1.46272 -0.002410 -0.000577 0.002990
16.49564 11.69634 1.46272 -0.002355 -0.005831 -0.006518
20.26153 9.52486 4.53946 0.002355 0.005831 0.006518
22.05431 10.56135 7.46800 0.000000 0.005690 0.004023
22.05431 14.90404 10.53875 -0.000000 -0.005690 -0.004023
20.17335 11.64658 10.53937 0.011027 0.005465 -0.007728
23.93526 13.81881 7.46738 -0.011027 -0.005465 0.007728
20.17335 13.81881 7.46738 0.011027 -0.005465 0.007728
23.93526 11.64658 10.53937 -0.011027 0.005465 -0.007728
11.02715 6.36632 9.00341 0.000000 0.000000 0.000000
11.02715 10.61060 3.00109 0.000000 0.000000 -0.000000
14.70287 12.73269 9.00337 0.000000 0.000000 0.000000
18.37859 6.36632 9.00341 0.000000 0.000000 0.000000
18.37859 10.61060 3.00109 0.000000 0.000000 0.000000
22.05431 12.73269 9.00337 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 = -274.4789811695 eV
energy without entropy= -274.4789811695 energy(sigma->0) = -274.47898117
d Force = 0.4781181E-02[ 0.274E-04, 0.953E-02] d Energy = 0.4931061E-02-0.150E-03
d Force =-0.8880638E+01[-0.908E+01,-0.868E+01] d Ewald =-0.1274009E+02 0.386E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1413: real time 0.1419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0661: real time 0.0680
FEWALD: cpu time 0.0027: real time 0.0027
GENKIN: cpu time 0.1335: real time 0.1339
ORTHCH: cpu time 11.1799: real time 11.2471
LOOP+: cpu time 808.1700: real time 812.5312
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.1295: real time 0.1304
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 87.9923: real time 88.4650
CHARGE: cpu time 1.7127: real time 1.7203
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 89.8464: real time 90.3276
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.1192441E-01 (-0.1806397E+00)
number of electron 664.0000051 magnetization
augmentation part 20.8111077 magnetization
free energy = -0.274490908969E+03 energy without entropy= -0.274490908969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1378
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 93.1177: real time 93.6394
CHARGE: cpu time 1.7111: real time 1.7194
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 94.9733: real time 95.5093
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.4145711E-02 (-0.9251746E-02)
number of electron 664.0000051 magnetization
augmentation part 20.7928961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
0.9521
free energy = -0.274486763257E+03 energy without entropy= -0.274486763257E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.1326: real time 0.1378
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 102.6746: real time 103.2453
CHARGE: cpu time 1.7102: real time 1.7185
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 104.5298: real time 105.1142
eigenvalue-minimisations : 10816
total energy-change (2. order) : 0.1412394E-02 (-0.6774102E-03)
number of electron 664.0000051 magnetization
augmentation part 20.7905873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
1.2457 1.2457
free energy = -0.274485350863E+03 energy without entropy= -0.274485350863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.1312: real time 0.1370
SETDIJ: cpu time 0.0087: real time 0.0087
EDDAV: cpu time 109.8785: real time 110.4538
CHARGE: cpu time 1.7085: real time 1.7159
MIXING: cpu time 0.0042: real time 0.0043
LOOP: cpu time 111.7311: real time 112.3197
eigenvalue-minimisations : 11712
total energy-change (2. order) : 0.3596431E-03 (-0.9843340E-04)
number of electron 664.0000051 magnetization
augmentation part 20.7937991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
0.9063 1.6432 1.6432
free energy = -0.274484991220E+03 energy without entropy= -0.274484991220E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1386
SETDIJ: cpu time 0.0085: real time 0.0085
EDDAV: cpu time 99.2495: real time 99.7969
CHARGE: cpu time 1.7121: real time 1.7203
MIXING: cpu time 0.0039: real time 0.0040
LOOP: cpu time 101.1057: real time 101.6683
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.8361367E-04 (-0.9544564E-05)
number of electron 664.0000051 magnetization
augmentation part 20.7945846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
2.1767 0.9808 1.1944 1.4239
free energy = -0.274484907606E+03 energy without entropy= -0.274484907606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1378
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 88.2280: real time 88.7236
CHARGE: cpu time 1.7122: real time 1.7207
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 90.0838: real time 90.5943
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.1970065E-04 (-0.2709488E-05)
number of electron 664.0000051 magnetization
augmentation part 20.7948294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.2380 2.2380 1.3904 0.9293 0.9293
free energy = -0.274484887906E+03 energy without entropy= -0.274484887906E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.1327: real time 0.1387
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 81.8811: real time 82.3418
CHARGE: cpu time 1.7122: real time 1.7205
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 83.7381: real time 84.2132
eigenvalue-minimisations : 8192
total energy-change (2. order) :-0.4007774E-04 (-0.4357679E-04)
number of electron 664.0000051 magnetization
augmentation part 20.7942893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.2297 2.2297 1.3878 0.9272 0.9272 0.0679
free energy = -0.274484927983E+03 energy without entropy= -0.274484927983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1378
SETDIJ: cpu time 0.0080: real time 0.0081
EDDAV: cpu time 81.9294: real time 82.3830
CHARGE: cpu time 1.7098: real time 1.7181
MIXING: cpu time 0.0050: real time 0.0050
LOOP: cpu time 83.7837: real time 84.2520
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.4489147E-04 (-0.4422887E-04)
number of electron 664.0000051 magnetization
augmentation part 20.7943883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.4300 1.9146 1.4196 0.9555 0.9137 0.9137 0.0652
free energy = -0.274484883092E+03 energy without entropy= -0.274484883092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1376
SETDIJ: cpu time 0.0084: real time 0.0085
EDDAV: cpu time 68.5585: real time 68.9397
LOOP: cpu time 68.6988: real time 69.0864
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.3571186E-06 (-0.9521145E-06)
number of electron 664.0000051 magnetization
augmentation part 20.7943883 magnetization
free energy = -0.274484883449E+03 energy without entropy= -0.274484883449E+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 -47.9420 2 -47.9420 3 -47.9249 4 -47.9249 5 -47.9249
6 -47.9249 7 -47.9139 8 -47.9139 9 -47.9420 10 -47.9420
11 -47.9312 12 -47.9312 13 -47.9312 14 -47.9312 15 -47.9139
16 -47.9139 17 -98.7292 18 -98.7324 19 -98.7324 20 -98.7282
21 -98.7282 22 -98.7324 23 -98.7324 24 -98.7292 25 -46.3041
26 -46.3035 27 -92.9416 28 -92.9416 29 -92.9352 30 -92.9352
31 -92.9352 32 -92.9352 33 -92.9940 34 -92.9940 35 -93.0038
36 -93.0038 37 -92.9993 38 -92.9993 39 -92.9940 40 -92.9940
41 -92.9993 42 -92.9993 43 -93.0038 44 -93.0038 45 -93.0103
46 -93.0103 47 -93.0001 48 -93.0001 49 -93.0001 50 -93.0001
51 -92.9688 52 -92.9688 53 -92.9578 54 -92.9578 55 -92.9578
56 -92.9578 57 -92.9940 58 -92.9940 59 -92.9993 60 -92.9993
61 -93.0038 62 -93.0038 63 -92.9940 64 -92.9940 65 -93.0038
66 -93.0038 67 -92.9993 68 -92.9993 69 -93.0326 70 -93.0326
71 -93.0273 72 -93.0273 73 -93.0273 74 -93.0273 75 -75.1641
76 -75.1641 77 -75.1710 78 -75.1641 79 -75.1641 80 -75.1958
E-fermi : 1.7877 XC(G=0): -8.7890 alpha+bet : -8.9300
val. band max: 1.5181256154 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5831402046 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0650145893
Fermi energy: 1.7876625327
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.6435 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.7097: real time 1.7175
FORLOC: cpu time 0.0437: real time 0.0439
FORNL : cpu time 23.6307: real time 23.8134
STRESS: cpu time 96.2339: real time 96.8377
FORCOR: cpu time 0.1507: real time 0.1514
FORHAR: cpu time 0.0647: real time 0.0649
MIXING: cpu time 0.0039: real time 0.0039
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 1699.09477 1699.09477 1699.09477
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VOLUME and BASIS-vectors are now :
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-.384E+02 0.148E+02 -.366E+02 0.389E+02 -.151E+02 0.370E+02 -.470E+00 0.238E+00 -.409E+00 0.280E-03 0.271E-03 0.500E-03
0.384E+02 -.148E+02 0.366E+02 -.389E+02 0.151E+02 -.370E+02 0.470E+00 -.238E+00 0.409E+00 -.280E-03 -.271E-03 -.500E-03
-.229E-05 -.438E+02 -.310E+02 -.777E-05 0.443E+02 0.313E+02 -.661E-09 -.560E+00 -.396E+00 -.207E-08 0.526E-04 0.372E-04
0.229E-05 0.438E+02 0.310E+02 0.777E-05 -.443E+02 -.313E+02 0.661E-09 0.560E+00 0.396E+00 0.206E-08 -.526E-04 -.372E-04
-.405E+02 -.175E+02 0.247E+02 0.410E+02 0.177E+02 -.251E+02 -.492E+00 -.266E+00 0.376E+00 -.169E-02 0.275E-03 -.389E-03
0.405E+02 0.175E+02 -.247E+02 -.410E+02 -.177E+02 0.251E+02 0.492E+00 0.266E+00 -.376E+00 0.169E-02 -.275E-03 0.389E-03
-.405E+02 0.175E+02 -.247E+02 0.410E+02 -.177E+02 0.251E+02 -.492E+00 0.266E+00 -.376E+00 -.169E-02 -.275E-03 0.389E-03
0.405E+02 -.175E+02 0.247E+02 -.410E+02 0.177E+02 -.251E+02 0.492E+00 -.266E+00 0.376E+00 0.169E-02 0.275E-03 -.389E-03
0.313E-11 0.347E-11 0.103E-11 0.373E-13 -.493E-13 -.682E-13 0.331E-23 0.414E-23 0.165E-23 -.191E-11 -.347E-11 -.125E-11
0.292E-11 0.234E-11 0.197E-11 0.567E-13 -.112E-12 -.504E-13 0.000E+00 0.165E-23 -.331E-23 -.112E-12 -.370E-11 -.266E-11
0.666E-11 0.724E-11 0.485E-11 -.467E-13 0.934E-14 0.582E-13 0.331E-23 0.132E-22 -.132E-22 0.150E-11 0.415E-11 0.241E-11
0.606E-11 -.133E-11 0.458E-11 0.707E-13 -.308E-14 -.387E-13 0.000E+00 0.414E-23 0.165E-23 0.261E-11 -.278E-11 -.508E-12
0.434E-11 0.522E-11 -.508E-11 0.966E-13 -.286E-13 0.619E-13 0.000E+00 0.414E-23 -.331E-23 0.131E-11 -.391E-11 -.565E-12
0.427E-11 -.116E-11 0.317E-11 0.162E-13 -.756E-14 -.574E-13 -.165E-23 0.248E-23 -.165E-23 -.249E-11 0.316E-11 0.126E-11
-----------------------------------------------------------------------------------------------
-.988E-10 -.674E-10 -.207E-09 -.366E-12 -.683E-14 -.166E-12 -.833E-15 -.555E-15 0.278E-15 0.256E-11 0.231E-12 -.128E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67266 2.11791 1.49759 0.011749 -0.016780 -0.011865
11.03820 6.37498 4.50779 -0.011749 0.016780 0.011865
7.35543 4.24610 7.51565 0.000000 0.000099 0.011304
14.71086 8.49312 10.50065 -0.000000 -0.000099 -0.011304
7.35543 8.50119 1.49805 0.000000 0.010691 -0.003674
14.71086 12.73115 4.50718 -0.000000 -0.010691 0.003674
11.03429 10.61573 7.50646 0.002311 -0.001520 -0.001075
18.38742 14.86293 10.50968 -0.002311 0.001520 0.001075
11.03820 2.11791 1.49759 -0.011749 -0.016780 -0.011865
18.38351 6.37498 4.50779 0.011749 0.016780 0.011865
14.71086 4.24742 7.50896 0.000000 0.002881 0.023116
22.06628 8.49180 10.50733 -0.000000 -0.002881 -0.023116
14.71086 8.49532 1.50152 0.000000 0.022755 -0.004989
22.06628 12.73701 4.50370 -0.000000 -0.022755 0.004989
18.38742 10.61573 7.50646 -0.002311 -0.001520 -0.001075
25.74515 14.86293 10.50968 0.002311 0.001520 0.001075
14.71086 0.00040 0.00028 -0.000000 -0.060154 -0.042535
25.73574 14.85856 6.01103 0.045896 -0.034957 0.049436
25.73574 10.62010 12.00511 0.045896 0.034957 -0.049436
22.06628 8.50184 6.01171 0.000000 0.008123 0.005744
22.06628 16.97682 12.00443 -0.000000 -0.008123 -0.005744
18.39683 14.85856 6.01103 -0.045896 -0.034957 0.049436
18.39683 10.62010 12.00511 -0.045896 0.034957 -0.049436
14.71086 8.49249 6.00510 0.000000 0.060154 0.042535
7.35543 4.24644 3.00269 0.000000 -0.000000 0.000000
14.71086 4.24644 3.00269 0.000000 -0.000000 0.000000
7.35543 2.03963 1.44224 -0.000000 -0.016773 -0.011860
7.35543 6.45326 4.56314 0.000000 0.016773 0.011860
5.44354 3.14268 4.56365 -0.004596 -0.006918 0.009783
9.26732 5.35021 1.44173 0.004596 0.006918 -0.009783
5.44354 5.35021 1.44173 -0.004596 0.006918 -0.009783
9.26732 3.14268 4.56365 0.004596 -0.006918 0.009783
11.03497 4.19311 7.47084 0.003687 -0.002085 0.008614
11.03132 8.54611 10.54546 -0.003687 0.002085 -0.008614
9.14785 5.28144 10.54763 0.000049 -0.002164 -0.002024
12.91843 7.45778 7.46867 -0.000049 0.002164 0.002024
9.14905 7.45921 7.47114 -0.005503 0.009722 0.000586
12.91724 5.28001 10.54515 0.005503 -0.009722 -0.000586
11.03497 8.44128 1.46303 0.003687 0.007426 -0.004838
11.03132 12.79105 4.54220 -0.003687 -0.007426 0.004838
9.14905 9.53026 4.54223 -0.005503 0.003793 0.008971
12.91724 11.70207 1.46299 0.005503 -0.003793 -0.008971
9.14785 11.70488 1.46351 0.000049 -0.002630 -0.001365
12.91843 9.52745 4.54171 -0.000049 0.002630 0.001365
14.71086 10.56197 7.46844 0.000000 0.002825 0.001998
14.71086 14.91670 10.54770 -0.000000 -0.002825 -0.001998
12.82424 11.65200 10.54579 -0.003465 0.004802 -0.006791
16.59747 13.82667 7.47035 0.003465 -0.004802 0.006791
12.82424 13.82667 7.47035 -0.003465 -0.004802 0.006791
16.59747 11.65200 10.54579 0.003465 0.004802 -0.006791
14.71086 2.04607 1.44679 -0.000000 -0.016352 -0.011562
14.71086 6.44682 4.55859 0.000000 0.016352 0.011562
12.80726 3.14532 4.55991 -0.006362 -0.012415 0.017558
16.61445 5.34757 1.44547 0.006362 0.012415 -0.017558
12.80726 5.34757 1.44547 -0.006362 0.012415 -0.017558
16.61445 3.14532 4.55991 0.006362 -0.012415 0.017558
18.38674 4.19311 7.47084 -0.003687 -0.002085 0.008614
18.39039 8.54611 10.54546 0.003687 0.002085 -0.008614
16.50447 5.28001 10.54515 -0.005503 -0.009722 -0.000586
20.27267 7.45921 7.47114 0.005503 0.009722 0.000586
16.50328 7.45778 7.46867 0.000049 0.002164 0.002024
20.27386 5.28144 10.54763 -0.000049 -0.002164 -0.002024
18.38674 8.44128 1.46303 -0.003687 0.007426 -0.004838
18.39039 12.79105 4.54220 0.003687 -0.007426 0.004838
16.50328 9.52745 4.54171 0.000049 0.002630 0.001365
20.27386 11.70488 1.46351 -0.000049 -0.002630 -0.001365
16.50447 11.70207 1.46299 -0.005503 -0.003793 -0.008971
20.27267 9.53026 4.54223 0.005503 0.003793 0.008971
22.06628 10.56729 7.47220 0.000000 0.000750 0.000530
22.06628 14.91137 10.54393 -0.000000 -0.000750 -0.000530
20.18496 11.65294 10.54447 0.004455 0.005116 -0.007235
23.94761 13.82573 7.47167 -0.004455 -0.005116 0.007235
20.18496 13.82573 7.47167 0.004455 -0.005116 0.007235
23.94761 11.65294 10.54447 -0.004455 0.005116 -0.007235
11.03314 6.36961 9.00815 0.000000 -0.000000 0.000000
11.03314 10.61617 3.00261 0.000000 -0.000000 0.000000
14.71086 12.73933 9.00807 0.000000 -0.000000 0.000000
18.38857 6.36961 9.00815 0.000000 -0.000000 -0.000000
18.38857 10.61617 3.00261 0.000000 -0.000000 0.000000
22.06628 12.73933 9.00807 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 = -274.4848834489 eV
energy without entropy= -274.4848834489 energy(sigma->0) = -274.48488345
d Force = 0.5162755E-02[ 0.393E-02, 0.640E-02] d Energy = 0.5902279E-02-0.740E-03
d Force =-0.6252948E+01[-0.632E+01,-0.618E+01] d Ewald =-0.2541716E+02 0.192E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1412: real time 0.1419
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005902 1 .order -0.005783 -0.007522 -0.004045
(g-gl).g = 0.606E-02 g.g = 0.637E-02 gl.gl = 0.245E-01
g(Force) = 0.547E-02 g(Stress)= 0.900E-03 ortho = 0.305E-03
gamma = 0.24751
trial = 1.16696
opt step = 2.15227 (harmonic = 2.52488) maximal distance =0.00886499
next E = -274.486663 (d E = -0.00768)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0664: real time 0.0681
FEWALD: cpu time 0.0017: real time 0.0017
GENKIN: cpu time 0.1334: real time 0.1338
ORTHCH: cpu time 11.1278: real time 11.1958
LOOP+: cpu time 962.0975: real time 967.5618
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.1292: real time 0.1303
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 87.4481: real time 87.9312
CHARGE: cpu time 1.7145: real time 1.7229
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 89.3038: real time 89.7964
eigenvalue-minimisations : 8896
total energy-change (2. order) :-0.6598093E-02 (-0.1287159E+00)
number of electron 664.0000047 magnetization
augmentation part 20.8117219 magnetization
free energy = -0.274491481185E+03 energy without entropy= -0.274491481185E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1378
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 93.5780: real time 94.0983
CHARGE: cpu time 1.7082: real time 1.7169
MIXING: cpu time 0.0034: real time 0.0034
LOOP: cpu time 95.4299: real time 95.9651
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.2966227E-02 (-0.6577698E-02)
number of electron 664.0000047 magnetization
augmentation part 20.7964515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
0.9521
free energy = -0.274488514957E+03 energy without entropy= -0.274488514957E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1387
SETDIJ: cpu time 0.0080: real time 0.0080
EDDAV: cpu time 102.1683: real time 102.7646
CHARGE: cpu time 1.7081: real time 1.7168
MIXING: cpu time 0.0037: real time 0.0038
LOOP: cpu time 104.0196: real time 104.6319
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.1014021E-02 (-0.4823205E-03)
number of electron 664.0000047 magnetization
augmentation part 20.7944743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
1.2446 1.2446
free energy = -0.274487500936E+03 energy without entropy= -0.274487500936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1377
SETDIJ: cpu time 0.0085: real time 0.0086
EDDAV: cpu time 109.8598: real time 110.4987
CHARGE: cpu time 1.7110: real time 1.7197
MIXING: cpu time 0.0041: real time 0.0041
LOOP: cpu time 111.7153: real time 112.3688
eigenvalue-minimisations : 11712
total energy-change (2. order) : 0.2649385E-03 (-0.7036119E-04)
number of electron 664.0000047 magnetization
augmentation part 20.7971864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
0.9048 1.6386 1.6386
free energy = -0.274487235998E+03 energy without entropy= -0.274487235998E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1377
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 92.2016: real time 92.7394
CHARGE: cpu time 1.7118: real time 1.7205
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 94.0581: real time 94.6105
eigenvalue-minimisations : 9472
total energy-change (2. order) : 0.6437673E-04 (-0.7668866E-05)
number of electron 664.0000047 magnetization
augmentation part 20.7978116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.1761 1.0017 1.1489 1.4402
free energy = -0.274487171621E+03 energy without entropy= -0.274487171621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1388
SETDIJ: cpu time 0.0088: real time 0.0088
EDDAV: cpu time 84.0555: real time 84.5503
CHARGE: cpu time 1.7086: real time 1.7175
MIXING: cpu time 0.0039: real time 0.0040
LOOP: cpu time 85.9089: real time 86.4194
eigenvalue-minimisations : 8448
total energy-change (2. order) : 0.1821692E-04 (-0.2964828E-05)
number of electron 664.0000047 magnetization
augmentation part 20.7980073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.2732 1.7048 1.4412 0.9165 0.8357
free energy = -0.274487153404E+03 energy without entropy= -0.274487153404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1382
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 59.0907: real time 59.4296
LOOP: cpu time 59.2310: real time 59.5766
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.2531546E-05 (-0.6873141E-06)
number of electron 664.0000047 magnetization
augmentation part 20.7980073 magnetization
free energy = -0.274487150873E+03 energy without entropy= -0.274487150873E+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 -47.9509 2 -47.9509 3 -47.9420 4 -47.9420 5 -47.9420
6 -47.9420 7 -47.9297 8 -47.9297 9 -47.9509 10 -47.9509
11 -47.9386 12 -47.9386 13 -47.9386 14 -47.9386 15 -47.9297
16 -47.9297 17 -98.7397 18 -98.7424 19 -98.7424 20 -98.7383
21 -98.7383 22 -98.7424 23 -98.7424 24 -98.7397 25 -46.3154
26 -46.3197 27 -92.9487 28 -92.9487 29 -92.9404 30 -92.9404
31 -92.9404 32 -92.9404 33 -92.9998 34 -92.9998 35 -93.0103
36 -93.0103 37 -93.0066 38 -93.0066 39 -92.9998 40 -92.9998
41 -93.0066 42 -93.0066 43 -93.0103 44 -93.0103 45 -93.0406
46 -93.0406 47 -93.0297 48 -93.0297 49 -93.0297 50 -93.0297
51 -92.9680 52 -92.9680 53 -92.9566 54 -92.9566 55 -92.9566
56 -92.9566 57 -92.9998 58 -92.9998 59 -93.0066 60 -93.0066
61 -93.0103 62 -93.0103 63 -92.9998 64 -92.9998 65 -93.0103
66 -93.0103 67 -93.0066 68 -93.0066 69 -93.0407 70 -93.0407
71 -93.0339 72 -93.0339 73 -93.0339 74 -93.0339 75 -75.1711
76 -75.1711 77 -75.1989 78 -75.1711 79 -75.1711 80 -75.2033
E-fermi : 1.7718 XC(G=0): -8.7824 alpha+bet : -8.9180
val. band max: 1.5062798582 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5714889673 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0652091091
Fermi energy: 1.7717849391
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6595 2.00000
2 -20.6593 2.00000
3 -20.6588 2.00000
4 -20.6544 2.00000
5 -20.6541 2.00000
6 -20.6539 2.00000
7 -18.2636 2.00000
8 -18.2591 2.00000
9 -18.2574 2.00000
10 -18.2557 2.00000
11 -18.2501 2.00000
12 -18.2498 2.00000
13 -18.2472 2.00000
14 -18.2471 2.00000
15 -18.2470 2.00000
16 -18.2470 2.00000
17 -18.2450 2.00000
18 -18.2429 2.00000
19 -18.2391 2.00000
20 -18.2372 2.00000
21 -18.2353 2.00000
22 -18.2334 2.00000
23 -13.2153 2.00000
24 -13.2026 2.00000
25 -13.1899 2.00000
26 -13.1542 2.00000
27 -13.1542 2.00000
28 -13.1497 2.00000
29 -13.1394 2.00000
30 -13.1363 2.00000
31 -13.1308 2.00000
32 -13.1308 2.00000
33 -13.1291 2.00000
34 -13.1222 2.00000
35 -13.1191 2.00000
36 -13.1155 2.00000
37 -13.1087 2.00000
38 -13.1000 2.00000
39 -12.9939 2.00000
40 -12.8796 2.00000
41 -12.8784 2.00000
42 -12.8784 2.00000
43 -12.8703 2.00000
44 -12.8656 2.00000
45 -12.8627 2.00000
46 -12.8546 2.00000
47 -12.6211 2.00000
48 -12.6211 2.00000
49 -12.6081 2.00000
50 -12.6001 2.00000
51 -12.4614 2.00000
52 -12.4533 2.00000
53 -12.4532 2.00000
54 -12.4528 2.00000
55 -12.4527 2.00000
56 -12.4459 2.00000
57 -12.4437 2.00000
58 -12.4399 2.00000
59 -12.4394 2.00000
60 -12.4365 2.00000
61 -12.4360 2.00000
62 -12.4319 2.00000
63 -12.4077 2.00000
64 -12.4010 2.00000
65 -12.4010 2.00000
66 -12.4009 2.00000
67 -12.3978 2.00000
68 -12.3952 2.00000
69 -12.3951 2.00000
70 -12.3944 2.00000
71 -12.1550 2.00000
72 -12.1549 2.00000
73 -12.1549 2.00000
74 -12.1548 2.00000
75 -12.1544 2.00000
76 -12.1543 2.00000
77 -12.1543 2.00000
78 -12.1542 2.00000
79 -12.1535 2.00000
80 -12.1534 2.00000
81 -12.1534 2.00000
82 -12.1533 2.00000
83 -12.1502 2.00000
84 -12.1502 2.00000
85 -12.1496 2.00000
86 -12.1496 2.00000
87 -12.1496 2.00000
88 -12.1496 2.00000
89 -12.1479 2.00000
90 -12.1479 2.00000
91 -12.1467 2.00000
92 -12.1467 2.00000
93 -12.1467 2.00000
94 -12.1467 2.00000
95 -11.4847 2.00000
96 -11.4615 2.00000
97 -11.4370 2.00000
98 -11.3754 2.00000
99 -11.3750 2.00000
100 -11.3612 2.00000
101 -11.3611 2.00000
102 -11.3479 2.00000
103 -11.3456 2.00000
104 -11.3423 2.00000
105 -11.3314 2.00000
106 -11.3314 2.00000
107 -11.3286 2.00000
108 -11.3203 2.00000
109 -11.3048 2.00000
110 -11.2944 2.00000
111 -5.3099 2.00000
112 -5.3099 2.00000
113 -5.3099 2.00000
114 -5.1853 2.00000
115 -5.1819 2.00000
116 -5.1811 2.00000
117 -5.1810 2.00000
118 -5.1807 2.00000
119 -5.1804 2.00000
120 -5.1803 2.00000
121 -5.1792 2.00000
122 -5.1788 2.00000
123 -5.1787 2.00000
124 -5.1786 2.00000
125 -5.1783 2.00000
126 -5.1775 2.00000
127 -5.1770 2.00000
128 -5.1762 2.00000
129 -5.1731 2.00000
130 -5.1709 2.00000
131 -5.1697 2.00000
132 -5.1694 2.00000
133 -5.1665 2.00000
134 -5.1656 2.00000
135 -5.1654 2.00000
136 -5.1581 2.00000
137 -5.1579 2.00000
138 -5.1571 2.00000
139 -5.0862 2.00000
140 -5.0846 2.00000
141 -5.0845 2.00000
142 -5.0836 2.00000
143 -5.0835 2.00000
144 -5.0821 2.00000
145 -5.0682 2.00000
146 -5.0644 2.00000
147 -5.0588 2.00000
148 -5.0506 2.00000
149 -5.0501 2.00000
150 -5.0490 2.00000
151 -5.0487 2.00000
152 -5.0486 2.00000
153 -5.0484 2.00000
154 -5.0442 2.00000
155 -5.0441 2.00000
156 -5.0304 2.00000
157 -5.0293 2.00000
158 -5.0283 2.00000
159 -4.7132 2.00000
160 -4.3263 2.00000
161 -4.3088 2.00000
162 -4.2939 2.00000
163 -4.2170 2.00000
164 -4.2084 2.00000
165 -4.2071 2.00000
166 -4.2071 2.00000
167 -3.0329 2.00000
168 -3.0328 2.00000
169 -2.8735 2.00000
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0.164E-05 0.463E+02 0.327E+02 0.457E-05 -.469E+02 -.331E+02 0.642E-09 0.544E+00 0.384E+00 0.253E-07 -.188E-02 -.133E-02
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0.602E-07 -.102E+03 -.724E+02 -.211E-05 0.104E+03 0.734E+02 -.175E-08 -.148E+01 -.105E+01 0.285E-07 -.111E-02 -.783E-03
-.602E-07 0.102E+03 0.724E+02 0.211E-05 -.104E+03 -.734E+02 0.175E-08 0.148E+01 0.105E+01 -.285E-07 0.111E-02 0.783E-03
-.790E+02 -.532E+02 0.753E+02 0.802E+02 0.540E+02 -.763E+02 -.125E+01 -.755E+00 0.107E+01 -.117E-02 -.507E-03 0.717E-03
0.790E+02 0.532E+02 -.753E+02 -.802E+02 -.540E+02 0.763E+02 0.125E+01 0.755E+00 -.107E+01 0.117E-02 0.507E-03 -.717E-03
-.790E+02 0.532E+02 -.753E+02 0.802E+02 -.540E+02 0.763E+02 -.125E+01 0.755E+00 -.107E+01 -.117E-02 0.507E-03 -.716E-03
0.790E+02 -.532E+02 0.753E+02 -.802E+02 0.540E+02 -.763E+02 0.125E+01 -.755E+00 0.107E+01 0.117E-02 -.507E-03 0.716E-03
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0.929E+00 0.482E+02 0.194E+02 -.930E+00 -.488E+02 -.198E+02 0.436E-02 0.561E+00 0.327E+00 -.177E-02 0.135E-02 -.810E-03
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0.392E+02 -.291E+02 0.275E+02 -.397E+02 0.294E+02 -.279E+02 0.475E+00 -.304E+00 0.368E+00 0.382E-03 -.210E-02 -.985E-03
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0.225E-05 0.437E+02 0.309E+02 0.776E-05 -.442E+02 -.313E+02 0.668E-09 0.566E+00 0.400E+00 -.580E-08 -.333E-03 -.236E-03
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0.407E+02 0.171E+02 -.243E+02 -.412E+02 -.174E+02 0.246E+02 0.505E+00 0.260E+00 -.368E+00 0.220E-02 -.614E-03 0.868E-03
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0.407E+02 -.171E+02 0.243E+02 -.412E+02 0.174E+02 -.246E+02 0.505E+00 -.260E+00 0.368E+00 0.220E-02 0.614E-03 -.868E-03
0.317E-11 0.347E-11 0.101E-11 -.169E-12 -.127E-15 -.735E-13 0.000E+00 0.414E-23 -.199E-22 -.156E-11 0.862E-12 0.170E-11
0.295E-11 0.235E-11 0.198E-11 -.542E-13 -.115E-13 0.382E-13 0.000E+00 0.000E+00 0.000E+00 -.377E-12 0.201E-11 0.474E-12
0.669E-11 0.728E-11 0.482E-11 0.105E-13 0.180E-13 0.604E-14 -.199E-22 -.165E-23 0.000E+00 0.122E-11 -.117E-11 -.254E-11
0.614E-11 -.135E-11 0.461E-11 -.198E-13 0.114E-13 0.491E-13 0.827E-24 0.190E-22 -.496E-23 0.788E-12 0.296E-11 0.873E-12
0.442E-11 0.532E-11 -.510E-11 -.492E-14 -.497E-13 0.981E-14 -.331E-23 0.000E+00 -.215E-22 -.167E-11 0.302E-11 0.162E-11
0.432E-11 -.116E-11 0.313E-11 0.172E-13 0.287E-13 0.131E-13 0.331E-23 0.165E-22 -.662E-23 0.139E-11 -.289E-11 -.675E-12
-----------------------------------------------------------------------------------------------
0.173E-10 0.103E-09 -.111E-09 0.711E-13 -.884E-13 -.993E-13 0.777E-15 0.278E-15 -.666E-15 -.348E-12 -.262E-11 -.546E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67505 2.11784 1.49754 0.008945 -0.014629 -0.010344
11.04255 6.37879 4.51048 -0.008945 0.014629 0.010344
7.35880 4.24766 7.51971 0.000000 0.005459 0.008897
14.71760 8.49712 10.50458 -0.000000 -0.005459 -0.008897
7.35880 8.50554 1.49816 0.000000 0.010208 0.002181
14.71760 12.73619 4.50963 -0.000000 -0.010208 -0.002181
11.03977 10.62045 7.50979 -0.002691 -0.004120 -0.002913
18.39543 14.86943 10.51427 0.002691 0.004120 0.002913
11.04255 2.11784 1.49754 -0.008945 -0.014629 -0.010344
18.39264 6.37879 4.51048 0.008945 0.014629 0.010344
14.71760 4.24946 7.51372 0.000000 0.002565 0.019018
22.07639 8.49531 10.51058 -0.000000 -0.002565 -0.019018
14.71760 8.50049 1.50186 0.000000 0.018785 -0.003921
22.07639 12.74124 4.50593 -0.000000 -0.018785 0.003921
18.39543 10.62045 7.50979 0.002691 -0.004120 -0.002913
25.75736 14.86943 10.51427 -0.002691 0.004120 0.002913
14.71760 16.98959 12.01345 -0.000000 -0.025119 -0.017762
25.75041 14.86277 6.01697 0.018509 -0.016845 0.023822
25.75041 10.62711 12.00709 0.018509 0.016845 -0.023822
22.07639 8.50625 6.01483 0.000000 0.006420 0.004540
22.07639 16.98362 12.00923 -0.000000 -0.006420 -0.004540
18.40238 14.86277 6.01697 -0.018509 -0.016845 0.023822
18.40238 10.62711 12.00709 -0.018509 0.016845 -0.023822
14.71760 8.50029 6.01061 0.000000 0.025119 0.017762
7.35880 4.24831 3.00401 -0.000000 0.000000 -0.000000
14.71760 4.24831 3.00401 -0.000000 0.000000 0.000000
7.35880 2.03974 1.44231 -0.000000 -0.019437 -0.013744
7.35880 6.45689 4.56571 0.000000 0.019437 0.013744
5.44557 3.14375 4.56610 -0.004479 -0.009818 0.013884
9.27203 5.35288 1.44192 0.004479 0.009818 -0.013884
5.44557 5.35288 1.44192 -0.004479 0.009818 -0.013884
9.27203 3.14375 4.56610 0.004479 -0.009818 0.013884
11.04044 4.19495 7.47455 0.000886 -0.006090 0.008685
11.03596 8.54982 10.54974 -0.000886 0.006090 -0.008685
9.15206 5.28382 10.55235 -0.001942 -0.006322 -0.002441
12.92433 7.46096 7.47195 0.001942 0.006322 0.002441
9.15313 7.46294 7.47466 -0.008130 0.011024 -0.001825
12.92326 5.28183 10.54963 0.008130 -0.011024 0.001825
11.04044 8.44539 1.46352 0.000886 0.006158 -0.008636
11.03596 12.79634 4.54427 -0.000886 -0.006158 0.008636
9.15313 9.53483 4.54458 -0.008130 0.001954 0.011002
12.92326 11.70690 1.46321 0.008130 -0.001954 -0.011002
9.15206 11.71012 1.46418 -0.001942 -0.004409 -0.005147
12.92433 9.53161 4.54361 0.001942 0.004409 0.005147
14.71760 10.56540 7.47087 0.000000 0.027902 0.019730
14.71760 14.92447 10.55319 -0.000000 -0.027902 -0.019730
12.82875 11.65674 10.55097 0.017841 0.016969 -0.023998
16.60644 13.83313 7.47309 -0.017841 -0.016969 0.023998
12.82875 13.83313 7.47309 0.017841 -0.016969 0.023998
16.60644 11.65674 10.55097 -0.017841 0.016969 -0.023998
14.71760 2.04320 1.44476 -0.000000 -0.010617 -0.007507
14.71760 6.45343 4.56326 0.000000 0.010617 0.007507
12.81026 3.14451 4.56502 -0.001054 -0.009176 0.012977
16.62494 5.35211 1.44300 0.001054 0.009176 -0.012977
12.81026 5.35211 1.44300 -0.001054 0.009176 -0.012977
16.62494 3.14451 4.56502 0.001054 -0.009176 0.012977
18.39476 4.19495 7.47455 -0.000886 -0.006090 0.008685
18.39923 8.54982 10.54974 0.000886 0.006090 -0.008685
16.51193 5.28183 10.54963 -0.008130 -0.011024 0.001825
20.28206 7.46294 7.47466 0.008130 0.011024 -0.001825
16.51086 7.46096 7.47195 -0.001942 0.006322 0.002441
20.28313 5.28382 10.55235 0.001942 -0.006322 -0.002441
18.39476 8.44539 1.46352 -0.000886 0.006158 -0.008636
18.39923 12.79634 4.54427 0.000886 -0.006158 0.008636
16.51086 9.53161 4.54361 -0.001942 0.004409 0.005147
20.28313 11.71012 1.46418 0.001942 -0.004409 -0.005147
16.51193 11.70690 1.46321 -0.008130 -0.001954 -0.011002
20.28206 9.53483 4.54458 0.008130 0.001954 0.011002
22.07639 10.57231 7.47575 -0.000000 -0.003572 -0.002525
22.07639 14.91756 10.54831 0.000000 0.003572 0.002525
20.19476 11.65830 10.54877 -0.001251 0.004811 -0.006804
23.95803 13.83157 7.47530 0.001251 -0.004811 0.006804
20.19476 13.83157 7.47530 -0.001251 -0.004811 0.006804
23.95803 11.65830 10.54877 0.001251 0.004811 -0.006804
11.03820 6.37239 9.01215 -0.000000 0.000000 -0.000000
11.03820 10.62086 3.00390 -0.000000 0.000000 0.000000
14.71760 12.74494 9.01203 -0.000000 0.000000 0.000000
18.39700 6.37239 9.01215 -0.000000 0.000000 -0.000000
18.39700 10.62086 3.00390 -0.000000 0.000000 0.000000
22.07639 12.74494 9.01203 -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 = -274.4871508727 eV
energy without entropy= -274.4871508727 energy(sigma->0) = -274.48715087
d Force = 0.2413143E-02[ 0.151E-02, 0.332E-02] d Energy = 0.2267424E-02 0.146E-03
d Force =-0.5385789E+01[-0.543E+01,-0.534E+01] d Ewald =-0.2154866E+02 0.162E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1418: real time 0.1425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0663: real time 0.0680
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.1333: real time 0.1337
ORTHCH: cpu time 11.1290: real time 11.1984
LOOP+: cpu time 773.1099: real time 777.6929
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.1295: real time 0.1306
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 88.4731: real time 88.9814
CHARGE: cpu time 1.7102: real time 1.7187
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 90.3252: real time 90.8431
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.7925150E-03 (-0.1719166E-01)
number of electron 664.0000045 magnetization
augmentation part 20.8039667 magnetization
free energy = -0.274487945919E+03 energy without entropy= -0.274487945919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.1315: real time 0.1380
SETDIJ: cpu time 0.0089: real time 0.0090
EDDAV: cpu time 95.0987: real time 95.6639
CHARGE: cpu time 1.7118: real time 1.7209
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 96.9545: real time 97.5354
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.3725580E-03 (-0.8857334E-03)
number of electron 664.0000045 magnetization
augmentation part 20.7984655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
0.9509
free energy = -0.274487573361E+03 energy without entropy= -0.274487573361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1386
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 102.1807: real time 102.7796
CHARGE: cpu time 1.7133: real time 1.7218
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 104.0379: real time 104.6523
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.1387655E-03 (-0.6336595E-04)
number of electron 664.0000045 magnetization
augmentation part 20.7978355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
1.2484 1.2484
free energy = -0.274487434596E+03 energy without entropy= -0.274487434596E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.1313: real time 0.1376
SETDIJ: cpu time 0.0084: real time 0.0085
EDDAV: cpu time 108.8235: real time 109.4646
CHARGE: cpu time 1.7133: real time 1.7222
MIXING: cpu time 0.0042: real time 0.0042
LOOP: cpu time 110.6807: real time 111.3370
eigenvalue-minimisations : 11584
total energy-change (2. order) : 0.4588179E-04 (-0.9919928E-05)
number of electron 664.0000045 magnetization
augmentation part 20.7988274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
0.8998 1.6384 1.6384
free energy = -0.274487388714E+03 energy without entropy= -0.274487388714E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1380
SETDIJ: cpu time 0.0083: real time 0.0084
EDDAV: cpu time 65.6038: real time 65.9708
CHARGE: cpu time 1.7112: real time 1.7194
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 67.4592: real time 67.8404
eigenvalue-minimisations : 6080
total energy-change (2. order) : 0.1633107E-04 (-0.6573696E-06)
number of electron 664.0000045 magnetization
augmentation part 20.7989413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
2.2515 0.9768 1.2098 1.3825
free energy = -0.274487372383E+03 energy without entropy= -0.274487372383E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.1318: real time 0.1387
SETDIJ: cpu time 0.0089: real time 0.0089
EDDAV: cpu time 59.5344: real time 59.8644
LOOP: cpu time 59.6756: real time 60.0127
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.5282425E-05 (-0.4537067E-06)
number of electron 664.0000045 magnetization
augmentation part 20.7989413 magnetization
free energy = -0.274487367100E+03 energy without entropy= -0.274487367100E+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 -47.9537 2 -47.9537 3 -47.9483 4 -47.9483 5 -47.9483
6 -47.9483 7 -47.9356 8 -47.9356 9 -47.9537 10 -47.9537
11 -47.9412 12 -47.9412 13 -47.9412 14 -47.9412 15 -47.9356
16 -47.9356 17 -98.7437 18 -98.7461 19 -98.7461 20 -98.7419
21 -98.7419 22 -98.7461 23 -98.7461 24 -98.7437 25 -46.3195
26 -46.3255 27 -92.9514 28 -92.9514 29 -92.9424 30 -92.9424
31 -92.9424 32 -92.9424 33 -93.0020 34 -93.0020 35 -93.0127
36 -93.0127 37 -93.0092 38 -93.0092 39 -93.0020 40 -93.0020
41 -93.0092 42 -93.0092 43 -93.0127 44 -93.0127 45 -93.0513
46 -93.0513 47 -93.0401 48 -93.0401 49 -93.0401 50 -93.0401
51 -92.9678 52 -92.9678 53 -92.9562 54 -92.9562 55 -92.9562
56 -92.9562 57 -93.0020 58 -93.0020 59 -93.0092 60 -93.0092
61 -93.0127 62 -93.0127 63 -93.0020 64 -93.0020 65 -93.0127
66 -93.0127 67 -93.0092 68 -93.0092 69 -93.0436 70 -93.0436
71 -93.0363 72 -93.0363 73 -93.0363 74 -93.0363 75 -75.1736
76 -75.1736 77 -75.2095 78 -75.1736 79 -75.1736 80 -75.2061
E-fermi : 1.7660 XC(G=0): -8.7800 alpha+bet : -8.9136
val. band max: 1.5019781873 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5672295004 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0652513131
Fermi energy: 1.7660183991
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6649 2.00000
2 -20.6647 2.00000
3 -20.6642 2.00000
4 -20.6583 2.00000
5 -20.6581 2.00000
6 -20.6577 2.00000
7 -18.2668 2.00000
8 -18.2617 2.00000
9 -18.2602 2.00000
10 -18.2584 2.00000
11 -18.2552 2.00000
12 -18.2544 2.00000
13 -18.2523 2.00000
14 -18.2521 2.00000
15 -18.2507 2.00000
16 -18.2505 2.00000
17 -18.2487 2.00000
18 -18.2465 2.00000
19 -18.2449 2.00000
20 -18.2427 2.00000
21 -18.2411 2.00000
22 -18.2388 2.00000
23 -13.2197 2.00000
24 -13.2050 2.00000
25 -13.1918 2.00000
26 -13.1583 2.00000
27 -13.1583 2.00000
28 -13.1548 2.00000
29 -13.1416 2.00000
30 -13.1404 2.00000
31 -13.1338 2.00000
32 -13.1331 2.00000
33 -13.1331 2.00000
34 -13.1243 2.00000
35 -13.1213 2.00000
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CHARGE: cpu time 1.7082: real time 1.7160
FORLOC: cpu time 0.0439: real time 0.0441
FORNL : cpu time 23.5732: real time 23.7633
STRESS: cpu time 96.0425: real time 96.6565
FORCOR: cpu time 0.1508: real time 0.1514
FORHAR: cpu time 0.0645: real time 0.0648
MIXING: cpu time 0.0037: real time 0.0037
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1695.96470 1695.96470 1695.96470
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VOLUME and BASIS-vectors are now :
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length of vectors
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-----------------------------------------------------------------------------------------------
0.492E-09 0.337E-09 0.489E-09 0.300E-13 0.287E-13 -.110E-13 -.333E-15 -.133E-14 0.666E-15 -.181E-10 -.550E-11 -.233E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67592 2.11781 1.49752 0.007993 -0.013844 -0.009790
11.04414 6.38018 4.51147 -0.007993 0.013844 0.009790
7.36003 4.24823 7.52120 0.000000 0.007396 0.007999
14.72006 8.49858 10.50602 -0.000000 -0.007396 -0.007999
7.36003 8.50713 1.49820 0.000000 0.010007 0.004307
14.72006 12.73803 4.51053 -0.000000 -0.010007 -0.004307
11.04177 10.62217 7.51101 -0.004473 -0.005033 -0.003559
18.39836 14.87180 10.51595 0.004473 0.005033 0.003559
11.04414 2.11781 1.49752 -0.007993 -0.013844 -0.009790
18.39599 6.38018 4.51147 0.007993 0.013844 0.009790
14.72006 4.25021 7.51546 0.000000 0.002444 0.017541
22.08009 8.49660 10.51176 -0.000000 -0.002444 -0.017541
14.72006 8.50238 1.50198 0.000000 0.017353 -0.003542
22.08009 12.74279 4.50675 -0.000000 -0.017353 0.003542
18.39836 10.62217 7.51101 0.004473 -0.005033 -0.003559
25.76183 14.87180 10.51595 -0.004473 0.005033 0.003559
14.72006 16.99084 12.01434 -0.000000 -0.011256 -0.007959
25.75577 14.86430 6.01915 0.007692 -0.009689 0.013703
25.75577 10.62967 12.00782 0.007692 0.009689 -0.013703
22.08009 8.50787 6.01597 0.000000 0.005653 0.003998
22.08009 16.98611 12.01099 -0.000000 -0.005653 -0.003998
18.40442 14.86430 6.01915 -0.007692 -0.009689 0.013703
18.40442 10.62967 12.00782 -0.007692 0.009689 -0.013703
14.72006 8.50314 6.01263 0.000000 0.011256 0.007959
7.36003 4.24900 3.00449 -0.000000 -0.000000 0.000000
14.72006 4.24900 3.00449 -0.000000 -0.000000 0.000000
7.36003 2.03978 1.44234 -0.000000 -0.020554 -0.014534
7.36003 6.45822 4.56665 0.000000 0.020554 0.014534
5.44631 3.14414 4.56700 -0.004406 -0.011005 0.015563
9.27375 5.35385 1.44199 0.004406 0.011005 -0.015563
5.44631 5.35385 1.44199 -0.004406 0.011005 -0.015563
9.27375 3.14414 4.56700 0.004406 -0.011005 0.015563
11.04244 4.19562 7.47591 -0.000094 -0.007650 0.008937
11.03766 8.55118 10.55131 0.000094 0.007650 -0.008937
9.15361 5.28469 10.55407 -0.002688 -0.007951 -0.002674
12.92649 7.46212 7.47315 0.002688 0.007951 0.002674
9.15462 7.46431 7.47595 -0.009095 0.011659 -0.002580
12.92547 5.28250 10.55127 0.009095 -0.011659 0.002580
11.04244 8.44689 1.46370 -0.000094 0.005876 -0.010192
11.03766 12.79827 4.54503 0.000094 -0.005876 0.010192
9.15462 9.53649 4.54543 -0.009095 0.001454 0.011852
12.92547 11.70867 1.46330 0.009095 -0.001454 -0.011852
9.15361 11.71204 1.46443 -0.002688 -0.005171 -0.006605
12.92649 9.53313 4.54430 0.002688 0.005171 0.006605
14.72006 10.56666 7.47176 0.000000 0.036920 0.026106
14.72006 14.92731 10.55520 -0.000000 -0.036920 -0.026106
12.83040 11.65848 10.55287 0.025390 0.021376 -0.030230
16.60973 13.83550 7.47409 -0.025390 -0.021376 0.030230
12.83040 13.83550 7.47409 0.025390 -0.021376 0.030230
16.60973 11.65848 10.55287 -0.025390 0.021376 -0.030230
14.72006 2.04215 1.44402 -0.000000 -0.009026 -0.006383
14.72006 6.45584 4.56497 0.000000 0.009026 0.006383
12.81135 3.14421 4.56689 0.000517 -0.008276 0.011705
16.62877 5.35378 1.44210 -0.000517 0.008276 -0.011705
12.81135 5.35378 1.44210 0.000517 0.008276 -0.011705
16.62877 3.14421 4.56689 -0.000517 -0.008276 0.011705
18.39769 4.19562 7.47591 0.000094 -0.007650 0.008937
18.40247 8.55118 10.55131 -0.000094 0.007650 -0.008937
16.51465 5.28250 10.55127 -0.009095 -0.011659 0.002580
20.28550 7.46431 7.47595 0.009095 0.011659 -0.002580
16.51364 7.46212 7.47315 -0.002688 0.007951 0.002674
20.28652 5.28469 10.55407 0.002688 -0.007951 -0.002674
18.39769 8.44689 1.46370 0.000094 0.005876 -0.010192
18.40247 12.79827 4.54503 -0.000094 -0.005876 0.010192
16.51364 9.53313 4.54430 -0.002688 0.005171 0.006605
20.28652 11.71204 1.46443 0.002688 -0.005171 -0.006605
16.51465 11.70867 1.46330 -0.009095 -0.001454 -0.011852
20.28550 9.53649 4.54543 0.009095 0.001454 0.011852
22.08009 10.57415 7.47705 -0.000000 -0.005065 -0.003582
22.08009 14.91982 10.54991 0.000000 0.005065 0.003582
20.19834 11.66026 10.55034 -0.003362 0.004798 -0.006786
23.96184 13.83371 7.47662 0.003362 -0.004798 0.006786
20.19834 13.83371 7.47662 -0.003362 -0.004798 0.006786
23.96184 11.66026 10.55034 0.003362 0.004798 -0.006786
11.04005 6.37340 9.01361 -0.000000 -0.000000 0.000000
11.04005 10.62258 3.00436 -0.000000 -0.000000 0.000000
14.72006 12.74699 9.01348 -0.000000 -0.000000 0.000000
18.40008 6.37340 9.01361 -0.000000 -0.000000 0.000000
18.40008 10.62258 3.00436 -0.000000 -0.000000 0.000000
22.08009 12.74699 9.01348 -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 = -274.4873671004 eV
energy without entropy= -274.4873671004 energy(sigma->0) = -274.48736710
d Force = 0.4279230E-03[ 0.304E-03, 0.552E-03] d Energy = 0.2162277E-03 0.212E-03
d Force =-0.1993196E+01[-0.200E+01,-0.199E+01] d Ewald =-0.7899496E+01 0.591E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1411: real time 0.1418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0664: real time 0.0681
FEWALD: cpu time 0.0016: real time 0.0016
GENKIN: cpu time 0.1334: real time 0.1338
ORTHCH: cpu time 11.1356: real time 11.2047
LOOP+: cpu time 662.4966: real time 666.4740
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.1323: real time 0.1334
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 84.2810: real time 84.7641
CHARGE: cpu time 1.7142: real time 1.7226
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 86.1395: real time 86.6321
eigenvalue-minimisations : 8512
total energy-change (2. order) :-0.2977404E-02 (-0.7543257E-01)
number of electron 664.0000039 magnetization
augmentation part 20.7815004 magnetization
free energy = -0.274490349787E+03 energy without entropy= -0.274490349787E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.1313: real time 0.1385
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 96.0979: real time 96.6324
CHARGE: cpu time 1.7128: real time 1.7211
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 97.9543: real time 98.5043
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.4414218E-03 (-0.4448348E-02)
number of electron 664.0000039 magnetization
augmentation part 20.7982914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
0.9061
free energy = -0.274489908365E+03 energy without entropy= -0.274489908365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.1317: real time 0.1383
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 93.5304: real time 94.0339
CHARGE: cpu time 1.7149: real time 1.7224
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 95.3891: real time 95.9067
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.4665317E-03 (-0.2244850E-03)
number of electron 664.0000039 magnetization
augmentation part 20.7984589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
1.1985 1.1985
free energy = -0.274489441833E+03 energy without entropy= -0.274489441833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.1327: real time 0.1389
SETDIJ: cpu time 0.0086: real time 0.0087
EDDAV: cpu time 107.2766: real time 107.8728
CHARGE: cpu time 1.7132: real time 1.7215
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 109.1350: real time 109.7458
eigenvalue-minimisations : 11392
total energy-change (2. order) : 0.1283531E-03 (-0.5440314E-04)
number of electron 664.0000039 magnetization
augmentation part 20.7969784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
1.5565 1.5565 0.7952
free energy = -0.274489313480E+03 energy without entropy= -0.274489313480E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.1328: real time 0.1394
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 98.1475: real time 98.7033
CHARGE: cpu time 1.7119: real time 1.7204
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 100.0048: real time 100.5757
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.1221722E-04 (-0.5588921E-05)
number of electron 664.0000039 magnetization
augmentation part 20.7965793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
1.7324 1.4738 0.9348 1.1202
free energy = -0.274489325698E+03 energy without entropy= -0.274489325698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1383
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 58.5761: real time 58.9025
LOOP: cpu time 58.7173: real time 59.0500
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.7027280E-05 (-0.5338007E-06)
number of electron 664.0000039 magnetization
augmentation part 20.7965793 magnetization
free energy = -0.274489332725E+03 energy without entropy= -0.274489332725E+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 -47.9456 2 -47.9456 3 -47.9424 4 -47.9424 5 -47.9424
6 -47.9424 7 -47.9278 8 -47.9278 9 -47.9456 10 -47.9456
11 -47.9308 12 -47.9308 13 -47.9308 14 -47.9308 15 -47.9278
16 -47.9278 17 -98.7342 18 -98.7358 19 -98.7358 20 -98.7307
21 -98.7307 22 -98.7358 23 -98.7358 24 -98.7342 25 -46.3158
26 -46.3176 27 -92.9466 28 -92.9466 29 -92.9366 30 -92.9366
31 -92.9366 32 -92.9366 33 -92.9953 34 -92.9953 35 -93.0070
36 -93.0070 37 -93.0032 38 -93.0032 39 -92.9953 40 -92.9953
41 -93.0032 42 -93.0032 43 -93.0070 44 -93.0070 45 -93.0508
46 -93.0508 47 -93.0392 48 -93.0392 49 -93.0392 50 -93.0392
51 -92.9555 52 -92.9555 53 -92.9424 54 -92.9424 55 -92.9424
56 -92.9424 57 -92.9953 58 -92.9953 59 -93.0032 60 -93.0032
61 -93.0070 62 -93.0070 63 -92.9953 64 -92.9953 65 -93.0070
66 -93.0070 67 -93.0032 68 -93.0032 69 -93.0376 70 -93.0376
71 -93.0297 72 -93.0297 73 -93.0297 74 -93.0297 75 -75.1658
76 -75.1658 77 -75.2073 78 -75.1658 79 -75.1658 80 -75.1983
E-fermi : 1.7766 XC(G=0): -8.7843 alpha+bet : -8.9221
val. band max: 1.5103378251 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5808009186 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0704630935
Fermi energy: 1.7765854847
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6567 2.00000
3 -20.6561 2.00000
4 -20.6547 2.00000
5 -20.6546 2.00000
6 -20.6541 2.00000
7 -18.2588 2.00000
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9 -18.2520 2.00000
10 -18.2500 2.00000
11 -18.2488 2.00000
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13 -18.2456 2.00000
14 -18.2455 2.00000
15 -18.2415 2.00000
16 -18.2405 2.00000
17 -18.2393 2.00000
18 -18.2373 2.00000
19 -18.2367 2.00000
20 -18.2347 2.00000
21 -18.2335 2.00000
22 -18.2307 2.00000
23 -13.2150 2.00000
24 -13.2008 2.00000
25 -13.1872 2.00000
26 -13.1528 2.00000
27 -13.1528 2.00000
28 -13.1500 2.00000
29 -13.1386 2.00000
30 -13.1348 2.00000
31 -13.1288 2.00000
32 -13.1274 2.00000
33 -13.1274 2.00000
34 -13.1195 2.00000
35 -13.1170 2.00000
36 -13.1137 2.00000
37 -13.1055 2.00000
38 -13.0979 2.00000
39 -12.9934 2.00000
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63 -12.4076 2.00000
64 -12.3999 2.00000
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111 -5.3067 2.00000
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235 -0.6945 2.00000
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243 -0.6182 2.00000
244 -0.6094 2.00000
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250 -0.5298 2.00000
251 -0.4188 2.00000
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255 -0.3511 2.00000
256 -0.3437 2.00000
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258 -0.3406 2.00000
259 -0.3377 2.00000
260 -0.3323 2.00000
261 -0.3232 2.00000
262 -0.3230 2.00000
263 -0.3022 2.00000
264 -0.2991 2.00000
265 -0.2970 2.00000
266 -0.2659 2.00000
267 -0.2310 2.00000
268 -0.2071 2.00000
269 -0.2069 2.00000
270 -0.2061 2.00000
271 -0.1458 2.00000
272 -0.1450 2.00000
273 -0.1441 2.00000
274 -0.1436 2.00000
275 -0.1428 2.00000
276 -0.1418 2.00000
277 -0.1185 2.00000
278 -0.1146 2.00000
279 -0.0467 2.00000
280 -0.0351 2.00000
281 -0.0207 2.00000
282 0.0107 2.00000
283 0.0183 2.00000
284 0.0187 2.00000
285 0.0210 2.00000
286 0.0316 2.00000
287 0.0333 2.00000
288 0.0556 2.00000
289 0.0865 2.00000
290 0.1055 2.00000
291 0.1071 2.00000
292 0.1089 2.00000
293 0.1091 2.00000
294 0.1125 2.00000
295 0.1320 2.00000
296 0.1709 2.00000
297 0.1710 2.00000
298 0.1710 2.00000
299 0.1715 2.00000
300 0.2060 2.00000
301 0.2174 2.00000
302 0.2177 2.00000
303 0.2200 2.00000
304 0.2212 2.00000
305 0.2245 2.00000
306 0.2291 2.00000
307 0.2298 2.00000
308 0.2368 2.00000
309 0.2502 2.00000
310 0.3322 2.00000
311 0.3509 2.00000
312 0.3523 2.00000
313 0.3597 2.00000
314 0.3614 2.00000
315 0.4096 2.00000
316 0.4180 2.00000
317 0.4182 2.00000
318 0.4183 2.00000
319 0.4229 2.00000
320 0.4390 2.00000
321 0.4394 2.00000
322 0.4396 2.00000
323 0.5028 2.00000
324 0.9244 2.00000
325 0.9244 2.00000
326 0.9361 2.00000
327 0.9362 2.00000
328 1.2394 2.00000
329 1.2893 2.00000
330 1.3633 2.00000
331 1.4344 2.00000
332 1.5103 2.00000
333 2.5808 0.00000
334 4.1655 0.00000
335 4.1694 0.00000
336 4.2488 0.00000
337 4.2530 0.00000
338 4.7937 0.00000
339 4.8555 0.00000
340 4.9080 0.00000
341 5.3261 0.00000
342 5.3262 0.00000
343 5.9247 0.00000
344 6.0092 0.00000
345 6.4784 0.00000
346 6.5448 0.00000
347 6.5500 0.00000
348 6.5505 0.00000
349 6.7947 0.00000
350 6.7951 0.00000
351 7.2355 0.00000
352 7.6250 0.00000
353 7.7024 0.00000
354 7.7031 0.00000
355 7.7160 0.00000
356 7.7175 0.00000
357 7.7333 0.00000
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360 7.8201 0.00000
361 7.8234 0.00000
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363 7.8334 0.00000
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365 7.8421 0.00000
366 7.8590 0.00000
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368 7.8742 0.00000
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370 7.8788 0.00000
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375 7.9062 0.00000
376 7.9439 0.00000
377 7.9482 0.00000
378 7.9642 0.00000
379 7.9699 0.00000
380 7.9704 0.00000
381 7.9743 0.00000
382 7.9835 0.00000
383 7.9859 0.00000
384 7.9909 0.00000
385 8.0031 0.00000
386 8.0039 0.00000
387 8.0080 0.00000
388 8.0087 0.00000
389 8.0954 0.00000
390 8.0957 0.00000
391 8.0958 0.00000
392 8.1795 0.00000
393 8.2739 0.00000
394 8.4962 0.00000
395 8.5166 0.00000
396 8.5567 0.00000
397 8.5634 0.00000
398 8.5708 0.00000
399 8.6156 0.00000
400 8.6999 0.00000
401 8.7151 0.00000
402 8.7156 0.00000
403 8.7244 0.00000
404 8.7254 0.00000
405 8.7302 0.00000
406 8.7340 0.00000
407 8.7509 0.00000
408 8.7533 0.00000
409 8.7663 0.00000
410 8.7690 0.00000
411 8.8650 0.00000
412 8.8661 0.00000
413 8.8676 0.00000
414 8.9722 0.00000
415 8.9779 0.00000
416 9.0200 0.00000
417 9.0239 0.00000
418 9.0395 0.00000
419 9.0398 0.00000
420 9.0436 0.00000
421 9.0498 0.00000
422 9.0639 0.00000
423 9.0695 0.00000
424 9.0764 0.00000
425 9.2455 0.00000
426 9.2456 0.00000
427 9.2495 0.00000
428 9.2509 0.00000
429 9.3882 0.00000
430 9.3973 0.00000
431 9.4134 0.00000
432 9.4144 0.00000
433 9.4304 0.00000
434 9.4416 0.00000
435 9.5188 0.00000
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438 9.5246 0.00000
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440 9.5290 0.00000
441 9.5951 0.00000
442 9.6244 0.00000
443 9.6351 0.00000
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445 9.6511 0.00000
446 9.6806 0.00000
447 9.6935 0.00000
448 9.7082 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
1 -20.6569 2.00000
2 -20.6567 2.00000
3 -20.6561 2.00000
4 -20.6547 2.00000
5 -20.6546 2.00000
6 -20.6541 2.00000
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11 -18.2488 2.00000
12 -18.2476 2.00000
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14 -18.2449 2.00000
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17 -18.2390 2.00000
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n-local 4190.82064 4190.42360 4191.23824 0.09378 0.03755 0.55145
augment 738.20464 738.18565 738.18293 0.00086 0.00384 0.00061
Kinetic 9279.65860 9278.64611 9280.48016 0.13261 0.27254 1.45660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0299476 -0.0380342 -0.0311003 -0.0000000 -0.0098061 -0.0000000
in kB -0.0212970 -0.0270478 -0.0221167 -0.0000000 -0.0069736 -0.0000000
external PRESSURE = -0.0234872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2252.96
direct lattice vectors reciprocal lattice vectors
14.715509019 0.000000000 0.000000000 0.067955515 -0.039237981 -0.027745442
7.357754520 12.743026985 -0.000383822 -0.000000000 0.078473455 -0.027741897
7.357754520 4.247313788 12.014369001 -0.000000000 0.000002507 0.083232782
length of vectors
14.715509019 14.714662363 14.714662363 0.083230888 0.083232782 0.083232782
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.136E+01 -.247E+02 -.175E+02 0.136E+01 0.247E+02 0.174E+02 0.235E-02 0.341E-01 0.241E-01 0.294E-02 -.102E-02 -.724E-03
0.136E+01 0.247E+02 0.175E+02 -.136E+01 -.247E+02 -.174E+02 -.235E-02 -.341E-01 -.241E-01 -.294E-02 0.102E-02 0.724E-03
-.515E-07 -.216E+01 0.276E+02 -.607E-06 0.218E+01 -.276E+02 -.258E-10 -.111E-01 -.307E-01 -.255E-07 -.266E-02 0.270E-03
0.515E-07 0.216E+01 -.276E+02 0.607E-06 -.218E+01 0.276E+02 0.258E-10 0.111E-01 0.307E-01 0.255E-07 0.266E-02 -.270E-03
-.616E-07 0.253E+02 -.112E+02 -.607E-06 -.253E+02 0.113E+02 -.258E-10 -.326E-01 -.204E-03 -.255E-07 -.632E-03 -.260E-02
0.616E-07 -.253E+02 0.112E+02 0.607E-06 0.253E+02 -.113E+02 0.258E-10 0.326E-01 0.204E-03 0.255E-07 0.632E-03 0.260E-02
-.328E+00 0.234E+01 0.165E+01 0.318E+00 -.235E+01 -.166E+01 0.209E-02 0.101E-01 0.711E-02 0.266E-02 0.106E-02 0.750E-03
0.328E+00 -.234E+01 -.165E+01 -.318E+00 0.235E+01 0.166E+01 -.209E-02 -.101E-01 -.711E-02 -.266E-02 -.106E-02 -.750E-03
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0.378E-04 -.254E+01 0.261E+02 0.127E-04 0.255E+01 -.260E+02 -.238E-10 -.866E-02 -.306E-01 -.116E-07 0.498E-03 0.289E-02
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0.378E-04 0.237E+02 -.111E+02 0.127E-04 -.237E+02 0.111E+02 -.238E-10 -.317E-01 0.204E-02 -.116E-07 0.289E-02 -.494E-03
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-.129E+01 -.172E+02 0.243E+02 0.127E+01 0.171E+02 -.242E+02 0.393E-02 0.392E-01 -.554E-01 0.785E-02 -.325E-02 0.460E-02
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0.689E-06 -.179E+02 -.127E+02 0.623E-05 0.178E+02 0.126E+02 0.738E-10 0.625E-01 0.442E-01 0.935E-07 0.118E-02 0.831E-03
0.129E+01 -.172E+02 0.243E+02 -.127E+01 0.171E+02 -.242E+02 -.393E-02 0.392E-01 -.554E-01 -.785E-02 -.325E-02 0.460E-02
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0.438E-06 0.165E+02 0.117E+02 -.401E-07 -.165E+02 -.117E+02 -.727E-10 -.616E-01 -.436E-01 -.608E-06 0.747E-02 0.528E-02
0.753E-12 0.176E-11 0.397E-12 0.654E-13 -.209E-13 -.443E-13 0.827E-24 0.207E-23 -.331E-23 0.604E-12 -.430E-12 -.230E-11
0.837E-11 0.389E-11 0.109E-11 0.380E-13 -.873E-13 -.294E-13 0.000E+00 0.827E-24 -.165E-23 -.126E-11 0.904E-12 -.453E-11
0.128E-05 -.104E+03 -.736E+02 0.111E-05 0.106E+03 0.747E+02 -.173E-08 -.146E+01 -.104E+01 0.235E-06 -.548E-03 -.388E-03
-.128E-05 0.104E+03 0.736E+02 -.111E-05 -.106E+03 -.747E+02 0.173E-08 0.146E+01 0.104E+01 -.235E-06 0.548E-03 0.388E-03
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0.811E+02 0.540E+02 -.763E+02 -.824E+02 -.547E+02 0.774E+02 0.123E+01 0.749E+00 -.106E+01 -.191E-02 0.127E-02 -.180E-02
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0.618E+00 -.339E+02 -.395E+02 -.611E+00 0.344E+02 0.400E+02 -.716E-02 -.482E+00 -.423E+00 -.211E-02 0.948E-03 -.193E-02
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-.388E+02 -.147E+02 0.371E+02 0.393E+02 0.150E+02 -.375E+02 -.470E+00 -.239E+00 0.408E+00 -.842E-03 -.473E-03 0.722E-03
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0.435E-06 -.104E+03 -.733E+02 -.211E-05 0.105E+03 0.743E+02 -.172E-08 -.146E+01 -.103E+01 0.267E-06 -.305E-02 -.215E-02
-.435E-06 0.104E+03 0.733E+02 0.211E-05 -.105E+03 -.743E+02 0.172E-08 0.146E+01 0.103E+01 -.267E-06 0.305E-02 0.215E-02
-.797E+02 -.539E+02 0.763E+02 0.810E+02 0.547E+02 -.773E+02 -.123E+01 -.745E+00 0.105E+01 -.272E-02 -.137E-02 0.194E-02
0.797E+02 0.539E+02 -.763E+02 -.810E+02 -.547E+02 0.773E+02 0.123E+01 0.745E+00 -.105E+01 0.272E-02 0.137E-02 -.194E-02
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0.797E+02 -.539E+02 0.763E+02 -.810E+02 0.547E+02 -.773E+02 0.123E+01 -.745E+00 0.105E+01 0.272E-02 -.137E-02 0.194E-02
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0.393E+02 -.297E+02 0.271E+02 -.398E+02 0.300E+02 -.275E+02 0.471E+00 -.314E+00 0.356E+00 0.452E-03 -.280E-02 -.141E-02
-.618E+00 -.339E+02 -.395E+02 0.611E+00 0.344E+02 0.400E+02 0.716E-02 -.482E+00 -.423E+00 0.211E-02 0.948E-03 -.193E-02
0.618E+00 0.339E+02 0.395E+02 -.611E+00 -.344E+02 -.400E+02 -.716E-02 0.482E+00 0.423E+00 -.211E-02 -.948E-03 0.193E-02
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-.388E+02 0.147E+02 -.371E+02 0.393E+02 -.150E+02 0.375E+02 -.470E+00 0.239E+00 -.408E+00 -.842E-03 0.473E-03 -.722E-03
0.388E+02 -.147E+02 0.371E+02 -.393E+02 0.150E+02 -.375E+02 0.470E+00 -.239E+00 0.408E+00 0.842E-03 -.473E-03 0.722E-03
-.224E-05 -.439E+02 -.310E+02 -.777E-05 0.445E+02 0.314E+02 -.665E-09 -.563E+00 -.398E+00 0.311E-07 -.880E-03 -.622E-03
0.224E-05 0.439E+02 0.310E+02 0.777E-05 -.445E+02 -.314E+02 0.665E-09 0.563E+00 0.398E+00 -.311E-07 0.880E-03 0.622E-03
-.411E+02 -.168E+02 0.237E+02 0.416E+02 0.170E+02 -.241E+02 -.512E+00 -.252E+00 0.356E+00 -.228E-02 0.119E-02 -.169E-02
0.411E+02 0.168E+02 -.237E+02 -.416E+02 -.170E+02 0.241E+02 0.512E+00 0.252E+00 -.356E+00 0.228E-02 -.119E-02 0.169E-02
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0.411E+02 -.168E+02 0.237E+02 -.416E+02 0.170E+02 -.241E+02 0.512E+00 -.252E+00 0.356E+00 0.228E-02 0.119E-02 -.169E-02
0.315E-11 0.348E-11 0.101E-11 0.718E-13 0.241E-13 -.303E-13 -.331E-23 -.496E-23 -.662E-23 -.134E-11 -.338E-11 0.115E-12
0.293E-11 0.234E-11 0.195E-11 0.106E-13 -.714E-13 -.852E-13 -.120E-22 0.620E-24 -.165E-23 -.236E-11 -.280E-11 -.203E-11
0.665E-11 0.727E-11 0.487E-11 0.392E-13 0.912E-13 0.623E-13 -.132E-22 0.529E-22 0.000E+00 0.206E-12 0.751E-11 0.474E-11
0.609E-11 -.134E-11 0.463E-11 0.423E-13 0.613E-13 0.609E-13 -.248E-23 0.207E-23 -.579E-23 0.189E-11 -.666E-11 0.896E-11
0.439E-11 0.532E-11 -.512E-11 0.486E-15 -.189E-13 -.347E-13 -.993E-23 0.000E+00 0.662E-23 0.223E-11 -.129E-11 -.784E-11
0.425E-11 -.117E-11 0.310E-11 -.419E-13 -.780E-13 0.568E-13 0.000E+00 -.496E-23 -.199E-22 -.138E-11 0.317E-11 0.162E-11
-----------------------------------------------------------------------------------------------
0.181E-09 0.119E-09 0.406E-10 -.551E-13 -.503E-12 -.134E-12 -.999E-15 0.389E-15 -.500E-15 0.212E-10 0.111E-10 0.198E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67567 2.11569 1.49602 0.004959 -0.011242 -0.007950
11.03984 6.37948 4.51097 -0.004959 0.011242 0.007950
7.35775 4.24715 7.51965 0.000000 0.007753 0.006918
14.71551 8.49533 10.50171 -0.000000 -0.007753 -0.006918
7.35775 8.50531 1.49770 0.000000 0.009107 0.005004
14.71551 12.73289 4.50890 -0.000000 -0.009107 -0.005004
11.03823 10.61832 7.50828 -0.005343 -0.004872 -0.003445
18.39278 14.86719 10.51269 0.005343 0.004872 0.003445
11.03984 2.11569 1.49602 -0.004959 -0.011242 -0.007950
18.39118 6.37948 4.51097 0.004959 0.011242 0.007950
14.71551 4.24901 7.51489 0.000000 0.001677 0.013016
22.07326 8.49347 10.50647 -0.000000 -0.001677 -0.013016
14.71551 8.50144 1.50104 0.000000 0.012831 -0.002758
22.07326 12.73676 4.50556 -0.000000 -0.012831 0.002758
18.39278 10.61832 7.50828 0.005343 -0.004872 -0.003445
25.75374 14.86719 10.51269 -0.005343 0.004872 0.003445
14.71551 16.98255 12.00848 -0.000000 -0.001887 -0.001334
25.74966 14.85766 6.01957 -0.003428 -0.004868 0.006885
25.74966 10.62785 12.00141 -0.003428 0.004868 -0.006885
22.07326 8.50574 6.01447 0.000000 0.007699 0.005444
22.07326 16.97977 12.00651 -0.000000 -0.007699 -0.005444
18.39687 14.85766 6.01957 0.003428 -0.004868 0.006885
18.39687 10.62785 12.00141 0.003428 0.004868 -0.006885
14.71551 8.50296 6.01250 0.000000 0.001887 0.001334
7.35775 4.24759 3.00350 0.000000 0.000000 0.000000
14.71551 4.24759 3.00350 -0.000000 0.000000 0.000000
7.35775 2.03731 1.44060 -0.000000 -0.004496 -0.003179
7.35775 6.45786 4.56640 0.000000 0.004496 0.003179
5.44410 3.14217 4.56679 0.006224 -0.006585 0.009313
9.27140 5.35300 1.44021 -0.006224 0.006585 -0.009313
5.44410 5.35300 1.44021 0.006224 0.006585 -0.009313
9.27140 3.14217 4.56679 -0.006224 -0.006585 0.009313
11.03920 4.19367 7.47428 -0.001966 -0.003618 0.013156
11.03406 8.54882 10.54708 0.001966 0.003618 -0.013156
9.15060 5.28236 10.55049 0.001693 -0.007202 -0.007414
12.92267 7.46013 7.47087 -0.001693 0.007202 0.007414
9.15111 7.46283 7.47342 -0.000862 0.006523 0.003775
12.92215 5.27966 10.54795 0.000862 -0.006523 -0.003775
11.03920 8.44471 1.46240 -0.001966 0.011197 -0.007797
11.03406 12.79349 4.54421 0.001966 -0.011197 0.007797
9.15111 9.53361 4.54488 -0.000862 0.005734 0.004892
12.92215 11.70458 1.46173 0.000862 -0.005734 -0.004892
9.15060 11.70788 1.46342 0.001693 -0.009390 -0.004319
12.92267 9.53032 4.54318 -0.001693 0.009390 0.004319
14.71551 10.56516 7.47069 0.000000 0.035403 0.025034
14.71551 14.92036 10.55029 -0.000000 -0.035403 -0.025034
12.82756 11.65589 10.54755 0.025085 0.020802 -0.029419
16.60346 13.82962 7.47343 -0.025085 -0.020802 0.029419
12.82756 13.82962 7.47343 0.025085 -0.020802 0.029419
16.60346 11.65589 10.54755 -0.025085 0.020802 -0.029419
14.71551 2.03911 1.44187 0.000000 0.000657 0.000465
14.71551 6.45606 4.56512 -0.000000 -0.000657 -0.000465
12.80611 3.14157 4.56763 0.007636 -0.003689 0.005217
16.62491 5.35360 1.43936 -0.007636 0.003689 -0.005217
12.80611 5.35360 1.43936 0.007636 0.003689 -0.005217
16.62491 3.14157 4.56763 -0.007636 -0.003689 0.005217
18.39181 4.19367 7.47428 0.001966 -0.003618 0.013156
18.39696 8.54882 10.54708 -0.001966 0.003618 -0.013156
16.50887 5.27966 10.54795 -0.000862 -0.006523 -0.003775
20.27990 7.46283 7.47342 0.000862 0.006523 0.003775
16.50835 7.46013 7.47087 0.001693 0.007202 0.007414
20.28042 5.28236 10.55049 -0.001693 -0.007202 -0.007414
18.39181 8.44471 1.46240 0.001966 0.011197 -0.007797
18.39696 12.79349 4.54421 -0.001966 -0.011197 0.007797
16.50835 9.53032 4.54318 0.001693 0.009390 0.004319
20.28042 11.70788 1.46342 -0.001693 -0.009390 -0.004319
16.50887 11.70458 1.46173 -0.000862 -0.005734 -0.004892
20.27990 9.53361 4.54488 0.000862 0.005734 0.004892
22.07326 10.57046 7.47444 0.000000 0.002631 0.001860
22.07326 14.91505 10.54653 -0.000000 -0.002631 -0.001860
20.19211 11.65682 10.54623 -0.002210 0.007205 -0.010189
23.95441 13.82869 7.47474 0.002210 -0.007205 0.010189
20.19211 13.82869 7.47474 -0.002210 -0.007205 0.010189
23.95441 11.65682 10.54623 0.002210 0.007205 -0.010189
11.03663 6.37124 9.01068 0.000000 -0.000000 0.000000
11.03663 10.61910 3.00330 -0.000000 0.000000 0.000000
14.71551 12.74276 9.01049 -0.000000 0.000000 0.000000
18.39439 6.37124 9.01068 0.000000 -0.000000 0.000000
18.39439 10.61910 3.00330 0.000000 0.000000 0.000000
22.07326 12.74276 9.01049 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 = -274.4893327249 eV
energy without entropy= -274.4893327249 energy(sigma->0) = -274.48933272
d Force = 0.1739848E-02[ 0.136E-02, 0.212E-02] d Energy = 0.1965624E-02-0.226E-03
d Force =-0.4361500E+01[-0.440E+01,-0.432E+01] d Ewald = 0.7034402E+01-0.114E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1415: real time 0.1421
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001966 1 .order -0.002045 -0.002702 -0.001388
(g-gl).g = 0.201E-02 g.g = 0.188E-02 gl.gl = 0.637E-02
g(Force) = 0.121E-02 g(Stress)= 0.663E-03 ortho = 0.142E-04
gamma = 0.31521
trial = 1.43608
opt step = 2.95287 (harmonic = 2.95287) maximal distance =0.00543721
next E = -274.490145 (d E = -0.00278)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0663: real time 0.0681
FEWALD: cpu time 0.0017: real time 0.0016
GENKIN: cpu time 0.1334: real time 0.1338
ORTHCH: cpu time 11.1117: real time 11.1797
LOOP+: cpu time 680.7604: real time 684.7039
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.1306: real time 0.1316
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 83.2699: real time 83.7384
CHARGE: cpu time 1.7143: real time 1.7226
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 85.1267: real time 85.6047
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.1865731E-02 (-0.8425640E-01)
number of electron 664.0000032 magnetization
augmentation part 20.7776092 magnetization
free energy = -0.274491191429E+03 energy without entropy= -0.274491191429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1377
SETDIJ: cpu time 0.0088: real time 0.0089
EDDAV: cpu time 95.1272: real time 95.6915
CHARGE: cpu time 1.7122: real time 1.7209
MIXING: cpu time 0.0038: real time 0.0038
LOOP: cpu time 96.9835: real time 97.5628
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.5498315E-03 (-0.4867113E-02)
number of electron 664.0000032 magnetization
augmentation part 20.7952668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
0.9065
free energy = -0.274490641597E+03 energy without entropy= -0.274490641597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.1322: real time 0.1380
SETDIJ: cpu time 0.0087: real time 0.0088
EDDAV: cpu time 94.1106: real time 94.6469
CHARGE: cpu time 1.7163: real time 1.7244
MIXING: cpu time 0.0036: real time 0.0036
LOOP: cpu time 95.9715: real time 96.5217
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5199147E-03 (-0.2515979E-03)
number of electron 664.0000032 magnetization
augmentation part 20.7954808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
1.2013 1.2013
free energy = -0.274490121682E+03 energy without entropy= -0.274490121682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1379
SETDIJ: cpu time 0.0082: real time 0.0083
EDDAV: cpu time 106.8105: real time 107.4095
CHARGE: cpu time 1.7137: real time 1.7221
MIXING: cpu time 0.0040: real time 0.0040
LOOP: cpu time 108.6680: real time 109.2817
eigenvalue-minimisations : 11328
total energy-change (2. order) : 0.1414382E-03 (-0.5863636E-04)
number of electron 664.0000032 magnetization
augmentation part 20.7939032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
1.5624 1.5624 0.7985
free energy = -0.274489980244E+03 energy without entropy= -0.274489980244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1376
SETDIJ: cpu time 0.0086: real time 0.0086
EDDAV: cpu time 98.7119: real time 99.2627
CHARGE: cpu time 1.7121: real time 1.7204
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 100.5680: real time 101.1333
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.1186824E-04 (-0.6023072E-05)
number of electron 664.0000032 magnetization
augmentation part 20.7934287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
1.8350 0.9181 1.2873 1.2873
free energy = -0.274489992112E+03 energy without entropy= -0.274489992112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1382
SETDIJ: cpu time 0.0083: real time 0.0083
EDDAV: cpu time 60.5936: real time 60.9298
LOOP: cpu time 60.7339: real time 61.0769
eigenvalue-minimisations : 5440
total energy-change (2. order) :-0.7168128E-05 (-0.6016483E-06)
number of electron 664.0000032 magnetization
augmentation part 20.7934287 magnetization
free energy = -0.274489999281E+03 energy without entropy= -0.274489999281E+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 -47.9394 2 -47.9394 3 -47.9361 4 -47.9361 5 -47.9361
6 -47.9361 7 -47.9194 8 -47.9194 9 -47.9394 10 -47.9394
11 -47.9209 12 -47.9209 13 -47.9209 14 -47.9209 15 -47.9194
16 -47.9194 17 -98.7245 18 -98.7253 19 -98.7253 20 -98.7193
21 -98.7193 22 -98.7253 23 -98.7253 24 -98.7245 25 -46.3129
26 -46.3095 27 -92.9416 28 -92.9416 29 -92.9305 30 -92.9305
31 -92.9305 32 -92.9305 33 -92.9881 34 -92.9881 35 -93.0010
36 -93.0010 37 -92.9968 38 -92.9968 39 -92.9881 40 -92.9881
41 -92.9968 42 -92.9968 43 -93.0010 44 -93.0010 45 -93.0505
46 -93.0505 47 -93.0383 48 -93.0383 49 -93.0383 50 -93.0383
51 -92.9424 52 -92.9424 53 -92.9276 54 -92.9276 55 -92.9276
56 -92.9276 57 -92.9881 58 -92.9881 59 -92.9968 60 -92.9968
61 -93.0010 62 -93.0010 63 -92.9881 64 -92.9881 65 -93.0010
66 -93.0010 67 -92.9968 68 -92.9968 69 -93.0314 70 -93.0314
71 -93.0225 72 -93.0225 73 -93.0225 74 -93.0225 75 -75.1577
76 -75.1577 77 -75.2051 78 -75.1577 79 -75.1577 80 -75.1900
E-fermi : 1.7867 XC(G=0): -8.7888 alpha+bet : -8.9310
val. band max: 1.5190920769 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5951010388 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0760089619
Fermi energy: 1.7867346249
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6516 2.00000
3 -20.6510 2.00000
4 -20.6485 2.00000
5 -20.6483 2.00000
6 -20.6477 2.00000
7 -18.2509 2.00000
8 -18.2449 2.00000
9 -18.2440 2.00000
10 -18.2423 2.00000
11 -18.2416 2.00000
12 -18.2401 2.00000
13 -18.2390 2.00000
14 -18.2386 2.00000
15 -18.2320 2.00000
16 -18.2298 2.00000
17 -18.2297 2.00000
18 -18.2293 2.00000
19 -18.2261 2.00000
20 -18.2257 2.00000
21 -18.2255 2.00000
22 -18.2218 2.00000
23 -13.2103 2.00000
24 -13.1965 2.00000
25 -13.1827 2.00000
26 -13.1473 2.00000
27 -13.1472 2.00000
28 -13.1452 2.00000
29 -13.1357 2.00000
30 -13.1292 2.00000
31 -13.1239 2.00000
32 -13.1215 2.00000
33 -13.1215 2.00000
34 -13.1148 2.00000
35 -13.1125 2.00000
36 -13.1100 2.00000
37 -13.1000 2.00000
38 -13.0936 2.00000
39 -12.9904 2.00000
40 -12.8763 2.00000
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50 -12.5929 2.00000
51 -12.4563 2.00000
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55 -12.4454 2.00000
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58 -12.4328 2.00000
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60 -12.4289 2.00000
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62 -12.4222 2.00000
63 -12.4016 2.00000
64 -12.3942 2.00000
65 -12.3942 2.00000
66 -12.3932 2.00000
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91 -12.1300 2.00000
92 -12.1300 2.00000
93 -12.1300 2.00000
94 -12.1299 2.00000
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96 -11.4452 2.00000
97 -11.4196 2.00000
98 -11.3616 2.00000
99 -11.3567 2.00000
100 -11.3454 2.00000
101 -11.3453 2.00000
102 -11.3323 2.00000
103 -11.3268 2.00000
104 -11.3262 2.00000
105 -11.3140 2.00000
106 -11.3139 2.00000
107 -11.3126 2.00000
108 -11.3039 2.00000
109 -11.2875 2.00000
110 -11.2771 2.00000
111 -5.2996 2.00000
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114 -5.1715 2.00000
115 -5.1708 2.00000
116 -5.1701 2.00000
117 -5.1699 2.00000
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122 -5.1670 2.00000
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130 -5.1595 2.00000
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150 -5.0369 2.00000
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155 -5.0318 2.00000
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165 -4.2015 2.00000
166 -4.2015 2.00000
167 -3.0279 2.00000
168 -3.0278 2.00000
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176 -2.3994 2.00000
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178 -2.3418 2.00000
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191 -1.8923 2.00000
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196 -1.7031 2.00000
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201 -1.3730 2.00000
202 -1.3668 2.00000
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206 -1.2927 2.00000
207 -1.2868 2.00000
208 -1.2640 2.00000
209 -1.2624 2.00000
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211 -1.2558 2.00000
212 -1.2504 2.00000
213 -1.2442 2.00000
214 -1.1967 2.00000
215 -1.1124 2.00000
216 -1.0864 2.00000
217 -1.0855 2.00000
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219 -1.0748 2.00000
220 -0.9486 2.00000
221 -0.9062 2.00000
222 -0.9035 2.00000
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224 -0.8748 2.00000
225 -0.8719 2.00000
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227 -0.8419 2.00000
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229 -0.8200 2.00000
230 -0.8013 2.00000
231 -0.7837 2.00000
232 -0.7755 2.00000
233 -0.7722 2.00000
234 -0.6988 2.00000
235 -0.6858 2.00000
236 -0.6582 2.00000
237 -0.6551 2.00000
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240 -0.6259 2.00000
241 -0.6174 2.00000
242 -0.6126 2.00000
243 -0.6119 2.00000
244 -0.6027 2.00000
245 -0.5747 2.00000
246 -0.5743 2.00000
247 -0.5473 2.00000
248 -0.5443 2.00000
249 -0.5384 2.00000
250 -0.5232 2.00000
251 -0.4133 2.00000
252 -0.4128 2.00000
253 -0.4125 2.00000
254 -0.4069 2.00000
255 -0.3447 2.00000
256 -0.3370 2.00000
257 -0.3360 2.00000
258 -0.3342 2.00000
259 -0.3307 2.00000
260 -0.3252 2.00000
261 -0.3169 2.00000
262 -0.3168 2.00000
263 -0.2968 2.00000
264 -0.2937 2.00000
265 -0.2904 2.00000
266 -0.2595 2.00000
267 -0.2238 2.00000
268 -0.2011 2.00000
269 -0.2009 2.00000
270 -0.1999 2.00000
271 -0.1395 2.00000
272 -0.1392 2.00000
273 -0.1379 2.00000
274 -0.1374 2.00000
275 -0.1364 2.00000
276 -0.1359 2.00000
277 -0.1117 2.00000
278 -0.1077 2.00000
279 -0.0404 2.00000
280 -0.0273 2.00000
281 -0.0137 2.00000
282 0.0189 2.00000
283 0.0240 2.00000
284 0.0245 2.00000
285 0.0283 2.00000
286 0.0381 2.00000
287 0.0394 2.00000
288 0.0635 2.00000
289 0.0942 2.00000
290 0.1115 2.00000
291 0.1134 2.00000
292 0.1158 2.00000
293 0.1159 2.00000
294 0.1194 2.00000
295 0.1394 2.00000
296 0.1781 2.00000
297 0.1786 2.00000
298 0.1787 2.00000
299 0.1787 2.00000
300 0.2145 2.00000
301 0.2250 2.00000
302 0.2252 2.00000
303 0.2277 2.00000
304 0.2294 2.00000
305 0.2335 2.00000
306 0.2372 2.00000
307 0.2377 2.00000
308 0.2464 2.00000
309 0.2587 2.00000
310 0.3401 2.00000
311 0.3582 2.00000
312 0.3594 2.00000
313 0.3677 2.00000
314 0.3694 2.00000
315 0.4190 2.00000
316 0.4256 2.00000
317 0.4257 2.00000
318 0.4260 2.00000
319 0.4302 2.00000
320 0.4466 2.00000
321 0.4468 2.00000
322 0.4470 2.00000
323 0.5128 2.00000
324 0.9321 2.00000
325 0.9322 2.00000
326 0.9454 2.00000
327 0.9454 2.00000
328 1.2512 2.00000
329 1.3001 2.00000
330 1.3740 2.00000
331 1.4453 2.00000
332 1.5191 2.00000
333 2.5951 0.00000
334 4.1841 0.00000
335 4.1873 0.00000
336 4.2641 0.00000
337 4.2686 0.00000
338 4.8106 0.00000
339 4.8739 0.00000
340 4.9265 0.00000
341 5.3364 0.00000
342 5.3365 0.00000
343 5.9422 0.00000
344 6.0249 0.00000
345 6.4882 0.00000
346 6.5548 0.00000
347 6.5599 0.00000
348 6.5605 0.00000
349 6.8008 0.00000
350 6.8013 0.00000
351 7.2489 0.00000
352 7.6371 0.00000
353 7.7111 0.00000
354 7.7120 0.00000
355 7.7257 0.00000
356 7.7272 0.00000
357 7.7442 0.00000
358 7.8195 0.00000
359 7.8283 0.00000
360 7.8296 0.00000
361 7.8337 0.00000
362 7.8338 0.00000
363 7.8430 0.00000
364 7.8469 0.00000
365 7.8561 0.00000
366 7.8664 0.00000
367 7.8781 0.00000
368 7.8802 0.00000
369 7.8836 0.00000
370 7.8867 0.00000
371 7.9037 0.00000
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373 7.9114 0.00000
374 7.9118 0.00000
375 7.9172 0.00000
376 7.9549 0.00000
377 7.9590 0.00000
378 7.9744 0.00000
379 7.9788 0.00000
380 7.9815 0.00000
381 7.9873 0.00000
382 7.9919 0.00000
383 7.9955 0.00000
384 7.9997 0.00000
385 8.0098 0.00000
386 8.0115 0.00000
387 8.0150 0.00000
388 8.0171 0.00000
389 8.1035 0.00000
390 8.1041 0.00000
391 8.1042 0.00000
392 8.1883 0.00000
393 8.2833 0.00000
394 8.5046 0.00000
395 8.5261 0.00000
396 8.5642 0.00000
397 8.5708 0.00000
398 8.5780 0.00000
399 8.6284 0.00000
400 8.7147 0.00000
401 8.7251 0.00000
402 8.7314 0.00000
403 8.7350 0.00000
404 8.7412 0.00000
405 8.7421 0.00000
406 8.7467 0.00000
407 8.7608 0.00000
408 8.7631 0.00000
409 8.7789 0.00000
410 8.7811 0.00000
411 8.8733 0.00000
412 8.8742 0.00000
413 8.8759 0.00000
414 8.9829 0.00000
415 8.9886 0.00000
416 9.0284 0.00000
417 9.0315 0.00000
418 9.0489 0.00000
419 9.0494 0.00000
420 9.0536 0.00000
421 9.0583 0.00000
422 9.0746 0.00000
423 9.0801 0.00000
424 9.0863 0.00000
425 9.2562 0.00000
426 9.2597 0.00000
427 9.2620 0.00000
428 9.2627 0.00000
429 9.3975 0.00000
430 9.4058 0.00000
431 9.4241 0.00000
432 9.4253 0.00000
433 9.4410 0.00000
434 9.4532 0.00000
435 9.5290 0.00000
436 9.5330 0.00000
437 9.5336 0.00000
438 9.5350 0.00000
439 9.5389 0.00000
440 9.5389 0.00000
441 9.6059 0.00000
442 9.6356 0.00000
443 9.6453 0.00000
444 9.6514 0.00000
445 9.6619 0.00000
446 9.6906 0.00000
447 9.7051 0.00000
448 9.7201 0.00000
k-point 2 : 0.3333 -0.0000 -0.0000
band No. band energies occupation
1 -20.6517 2.00000
2 -20.6516 2.00000
3 -20.6510 2.00000
4 -20.6485 2.00000
5 -20.6483 2.00000
6 -20.6477 2.00000
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11 -18.2424 2.00000
12 -18.2404 2.00000
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14 -18.2377 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 1.7084: real time 1.7164
FORLOC: cpu time 0.0440: real time 0.0442
FORNL : cpu time 23.5985: real time 23.7872
STRESS: cpu time 96.0804: real time 96.6969
FORCOR: cpu time 0.1509: real time 0.1515
FORHAR: cpu time 0.0645: real time 0.0648
MIXING: cpu time 0.0036: real time 0.0037
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 1699.28972 1699.28972 1699.28972
Ewald -11931.28121-11986.87971-11991.03045 0.00003 5.87002 0.00002
Hartree 4356.58677 4304.29614 4300.69590 -0.00000 5.09150 -0.00000
E(xc) -2707.16736 -2707.16583 -2707.16948 0.00004 0.00517 0.00003
Local -5626.59613 -5518.54912 -5510.90221 -0.00083 -10.81436 -0.00059
n-local 4191.35534 4190.95468 4191.77886 0.09406 0.02560 0.55184
augment 738.16061 738.13979 738.13654 0.00086 0.00460 0.00061
Kinetic 9280.23497 9279.21732 9281.06352 0.13293 0.25799 1.45747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5827157 0.5789444 0.5864422 0.0000000 -0.0106035 0.0000000
in kB 0.4148116 0.4121269 0.4174643 0.0000000 -0.0075482 0.0000000
external PRESSURE = 0.4148009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2250.69
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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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67539 2.11345 1.49444 0.002856 -0.010159 -0.007183
11.03531 6.37874 4.51045 -0.002856 0.010159 0.007183
7.35535 4.24602 7.51801 0.000000 0.008253 0.005662
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14.71070 12.72745 4.50719 -0.000000 -0.008089 -0.005894
11.03450 10.61425 7.50541 -0.006356 -0.004758 -0.003365
18.38690 14.86233 10.50925 0.006356 0.004758 0.003365
11.03531 2.11345 1.49444 -0.002856 -0.010159 -0.007183
18.38610 6.37874 4.51045 0.002856 0.010159 0.007183
14.71070 4.24775 7.51429 0.000000 0.001325 0.009552
22.06605 8.49017 10.50089 -0.000000 -0.001325 -0.009552
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18.38690 10.61425 7.50541 0.006356 -0.004758 -0.003365
25.74520 14.86233 10.50925 -0.006356 0.004758 0.003365
14.71070 16.97381 12.00229 0.000000 0.008439 0.005967
25.74320 14.85064 6.02001 -0.015609 0.000300 -0.000424
25.74320 10.62593 11.99465 -0.015609 -0.000300 0.000424
22.06605 8.50349 6.01288 0.000000 0.009835 0.006954
22.06605 16.97308 12.00178 -0.000000 -0.009835 -0.006954
18.38890 14.85064 6.02001 0.015609 0.000300 -0.000424
18.38890 10.62593 11.99465 0.015609 -0.000300 0.000424
14.71070 8.50277 6.01236 -0.000000 -0.008439 -0.005967
7.35535 4.24610 3.00244 -0.000000 -0.000000 -0.000000
14.71070 4.24610 3.00244 -0.000000 -0.000000 -0.000000
7.35535 2.03471 1.43876 0.000000 0.012628 0.008929
7.35535 6.45748 4.56613 -0.000000 -0.012628 -0.008929
5.44178 3.14010 4.56656 0.017503 -0.001777 0.002513
9.26892 5.35209 1.43832 -0.017503 0.001777 -0.002513
5.44178 5.35209 1.43832 0.017503 0.001777 -0.002513
9.26892 3.14010 4.56656 -0.017503 -0.001777 0.002513
11.03579 4.19160 7.47257 -0.003935 0.000685 0.017519
11.03026 8.54632 10.54260 0.003935 -0.000685 -0.017519
9.14742 5.27990 10.54670 0.006281 -0.006396 -0.012357
12.91863 7.45802 7.46847 -0.006281 0.006396 0.012357
9.14741 7.46126 7.47074 0.007819 0.001058 0.010435
12.91865 5.27666 10.54443 -0.007819 -0.001058 -0.010435
11.03579 8.44241 1.46102 -0.003935 0.016745 -0.005194
11.03026 12.78844 4.54335 0.003935 -0.016745 0.005194
9.14741 9.53057 4.54430 0.007819 0.010191 -0.002481
12.91865 11.70027 1.46007 -0.007819 -0.010191 0.002481
9.14742 11.70349 1.46237 0.006281 -0.013782 -0.001911
12.91863 9.52735 4.54200 -0.006281 0.013782 0.001911
14.71070 10.56356 7.46957 0.000000 0.033250 0.023511
14.71070 14.91301 10.54509 -0.000000 -0.033250 -0.023511
12.82456 11.65316 10.54192 0.024392 0.019924 -0.028177
16.59684 13.82341 7.47273 -0.024392 -0.019924 0.028177
12.82456 13.82341 7.47273 0.024392 -0.019924 0.028177
16.59684 11.65316 10.54192 -0.024392 0.019924 -0.028177
14.71070 2.03591 1.43960 0.000000 0.010726 0.007584
14.71070 6.45628 4.56528 -0.000000 -0.010726 -0.007584
12.80057 3.13878 4.56842 0.014918 0.001153 -0.001631
16.62084 5.35341 1.43647 -0.014918 -0.001153 0.001631
12.80057 5.35341 1.43647 0.014918 -0.001153 0.001631
16.62084 3.13878 4.56842 -0.014918 0.001153 -0.001631
18.38561 4.19160 7.47257 0.003935 0.000685 0.017519
18.39114 8.54632 10.54260 -0.003935 -0.000685 -0.017519
16.50276 5.27666 10.54443 0.007819 -0.001058 -0.010435
20.27400 7.46126 7.47074 -0.007819 0.001058 0.010435
16.50277 7.45802 7.46847 0.006281 0.006396 0.012357
20.27398 5.27990 10.54670 -0.006281 -0.006396 -0.012357
18.38561 8.44241 1.46102 0.003935 0.016745 -0.005194
18.39114 12.78844 4.54335 -0.003935 -0.016745 0.005194
16.50277 9.52735 4.54200 0.006281 0.013782 0.001911
20.27398 11.70349 1.46237 -0.006281 -0.013782 -0.001911
16.50276 11.70027 1.46007 0.007819 -0.010191 0.002481
20.27400 9.53057 4.54430 -0.007819 0.010191 -0.002481
22.06605 10.56656 7.47169 0.000000 0.010679 0.007551
22.06605 14.91001 10.54297 -0.000000 -0.010679 -0.007551
20.18554 11.65318 10.54190 -0.001014 0.009711 -0.013733
23.94656 13.82339 7.47276 0.001014 -0.009711 0.013733
20.18554 13.82339 7.47276 -0.001014 -0.009711 0.013733
23.94656 11.65318 10.54190 0.001014 0.009711 -0.013733
11.03303 6.36896 9.00759 -0.000000 -0.000000 0.000000
11.03303 10.61542 3.00218 -0.000000 -0.000000 0.000000
14.71070 12.73829 9.00733 -0.000000 -0.000000 -0.000000
18.38838 6.36896 9.00759 -0.000000 -0.000000 0.000000
18.38838 10.61542 3.00218 -0.000000 -0.000000 0.000000
22.06605 12.73829 9.00733 -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 = -274.4899992805 eV
energy without entropy= -274.4899992805 energy(sigma->0) = -274.48999928
d Force = 0.1008038E-02[ 0.584E-03, 0.143E-02] d Energy = 0.6665557E-03 0.341E-03
d Force =-0.4696721E+01[-0.474E+01,-0.465E+01] d Ewald = 0.7345957E+01-0.120E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1410: real time 0.1416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0663: real time 0.0681
FEWALD: cpu time 0.0016: real time 0.0017
GENKIN: cpu time 0.1335: real time 0.1339
ORTHCH: cpu time 11.1606: real time 11.2335
LOOP+: cpu time 681.5044: real time 685.5280
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.1328: real time 0.1340
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 80.1834: real time 80.6499
CHARGE: cpu time 1.7132: real time 1.7217
MIXING: cpu time 0.0036: real time 0.0036
LOOP: cpu time 82.0412: real time 82.5174
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.6236557E-04 (-0.5537923E-01)
number of electron 664.0000026 magnetization
augmentation part 20.8024710 magnetization
free energy = -0.274490054478E+03 energy without entropy= -0.274490054478E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.1316: real time 0.1378
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 91.5361: real time 92.0444
CHARGE: cpu time 1.7107: real time 1.7189
MIXING: cpu time 0.0039: real time 0.0039
LOOP: cpu time 93.3905: real time 93.9132
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.1815205E-02 (-0.3111087E-02)
number of electron 664.0000026 magnetization
augmentation part 20.7902350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
0.8492
free energy = -0.274491869683E+03 energy without entropy= -0.274491869683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.1313: real time 0.1379
SETDIJ: cpu time 0.0081: real time 0.0081
EDDAV: cpu time 104.3494: real time 104.9416
CHARGE: cpu time 1.7125: real time 1.7209
MIXING: cpu time 0.0037: real time 0.0037
LOOP: cpu time 106.2050: real time 106.8123
eigenvalue-minimisations : 11008
total energy-change (2. order) : 0.1760893E-03 (-0.9267914E-04)
number of electron 664.0000026 magnetization
augmentation part 20.7917344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
1.0993 1.0993
free energy = -0.274491693594E+03 energy without entropy= -0.274491693594E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.1325: real time 0.1381
SETDIJ: cpu time 0.0082: real time 0.0082
EDDAV: cpu time 103.1644: real time 103.8256
CHARGE: cpu time 1.7123: real time 1.7219
MIXING: cpu time 0.0039: real time 0.0040
LOOP: cpu time 105.0213: real time 105.6978
eigenvalue-minimisations : 10880
total energy-change (2. order) : 0.8428146E-04 (-0.2565362E-04)
number of electron 664.0000026 magnetization
augmentation part 20.7920452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
1.4394 1.4394 0.8072
free energy = -0.274491609312E+03 energy without entropy= -0.274491609312E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.1329: real time 0.1388
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 88.6118: real time 89.1386
CHARGE: cpu time 1.7109: real time 1.7196
MIXING: cpu time 0.0043: real time 0.0043
LOOP: cpu time 90.4684: real time 91.0097
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.1374134E-04 (-0.3775963E-05)
number of electron 664.0000026 magnetization
augmentation part 20.7922740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
0.8683 1.3871 1.3871 1.4482
free energy = -0.274491595571E+03 energy without entropy= -0.274491595571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.1324: real time 0.1391
SETDIJ: cpu time 0.0084: real time 0.0084
EDDAV: cpu time 58.0723: real time 58.4140
LOOP: cpu time 58.2135: real time 58.5622
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.7249138E-05 (-0.6050539E-06)
number of electron 664.0000026 magnetization
augmentation part 20.7922740 magnetization
free energy = -0.274491588322E+03 energy without entropy= -0.274491588322E+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 -47.9460 2 -47.9460 3 -47.9401 4 -47.9401 5 -47.9401
6 -47.9401 7 -47.9222 8 -47.9222 9 -47.9460 10 -47.9460
11 -47.9271 12 -47.9271 13 -47.9271 14 -47.9271 15 -47.9222
16 -47.9222 17 -98.7307 18 -98.7305 19 -98.7305 20 -98.7251
21 -98.7251 22 -98.7305 23 -98.7305 24 -98.7307 25 -46.3189
26 -46.3154 27 -92.9444 28 -92.9444 29 -92.9322 30 -92.9322
31 -92.9322 32 -92.9322 33 -92.9915 34 -92.9915 35 -93.0055
36 -93.0055 37 -93.0015 38 -93.0015 39 -92.9915 40 -92.9915
41 -93.0015 42 -93.0015 43 -93.0055 44 -93.0055 45 -93.0512
46 -93.0512 47 -93.0381 48 -93.0381 49 -93.0381 50 -93.0381
51 -92.9436 52 -92.9436 53 -92.9276 54 -92.9276 55 -92.9276
56 -92.9276 57 -92.9915 58 -92.9915 59 -93.0015 60 -93.0015
61 -93.0055 62 -93.0055 63 -92.9915 64 -92.9915 65 -93.0055
66 -93.0055 67 -93.0015 68 -93.0015 69 -93.0374 70 -93.0374
71 -93.0270 72 -93.0270 73 -93.0270 74 -93.0270 75 -75.1628
76 -75.1628 77 -75.2072 78 -75.1628 79 -75.1628 80 -75.1959
E-fermi : 1.7811 XC(G=0): -8.7867 alpha+bet : -8.9268
val. band max: 1.5127693561 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.5873391566 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0745698005
Fermi energy: 1.7811399004
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6572 2.00000
3 -20.6565 2.00000
4 -20.6539 2.00000
5 -20.6536 2.00000
6 -20.6529 2.00000
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25 -13.1859 2.00000
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325 0.9267 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.7069: real time 1.7153
FORLOC: cpu time 0.0443: real time 0.0444
FORNL : cpu time 23.6196: real time 23.8130
STRESS: cpu time 96.2062: real time 96.8442
FORCOR: cpu time 0.1508: real time 0.1515
FORHAR: cpu time 0.0644: real time 0.0647
MIXING: cpu time 0.0037: real time 0.0037
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 1698.47366 1698.47366 1698.47366
Ewald -11926.50416-11985.51527-11990.29199 0.00003 6.75530 0.00002
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n-local 4191.18461 4190.78010 4191.61287 0.09419 0.01546 0.55268
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Kinetic 9279.92661 9278.91888 9280.77552 0.13180 0.24531 1.46006
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Total 0.2808958 0.2830216 0.2915764 0.0000000 -0.0120984 0.0000000
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2251.78
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-.412E+02 -.161E+02 0.228E+02 0.417E+02 0.164E+02 -.232E+02 -.519E+00 -.248E+00 0.351E+00 0.107E-02 0.245E-03 -.347E-03
0.412E+02 0.161E+02 -.228E+02 -.417E+02 -.164E+02 0.232E+02 0.519E+00 0.248E+00 -.351E+00 -.107E-02 -.245E-03 0.347E-03
-.412E+02 0.161E+02 -.228E+02 0.417E+02 -.164E+02 0.232E+02 -.519E+00 0.248E+00 -.351E+00 0.107E-02 -.245E-03 0.347E-03
0.412E+02 -.161E+02 0.228E+02 -.417E+02 0.164E+02 -.232E+02 0.519E+00 -.248E+00 0.351E+00 -.107E-02 0.245E-03 -.347E-03
0.321E-11 0.345E-11 0.104E-11 -.132E-13 0.496E-13 0.432E-13 0.000E+00 -.165E-23 0.662E-23 -.238E-11 0.498E-11 -.576E-11
0.298E-11 0.233E-11 0.197E-11 -.171E-13 0.425E-13 -.169E-12 -.331E-23 0.744E-23 -.662E-23 -.340E-11 -.958E-12 0.635E-11
0.669E-11 0.723E-11 0.485E-11 0.126E-13 -.239E-13 0.366E-13 0.165E-23 -.285E-22 -.993E-23 0.191E-11 0.196E-12 -.745E-12
0.617E-11 -.136E-11 0.464E-11 -.599E-14 -.499E-13 -.938E-13 -.331E-23 -.993E-23 0.000E+00 0.270E-11 0.962E-11 -.336E-11
0.442E-11 0.534E-11 -.512E-11 0.591E-13 0.148E-13 -.726E-13 -.248E-23 -.331E-23 0.993E-23 0.279E-11 0.685E-11 0.674E-11
0.431E-11 -.118E-11 0.308E-11 0.116E-12 0.566E-13 0.300E-13 0.662E-23 0.496E-23 -.331E-23 0.515E-12 -.109E-10 -.741E-11
-----------------------------------------------------------------------------------------------
0.332E-10 -.117E-09 -.129E-09 -.547E-13 -.820E-12 -.261E-12 0.333E-15 -.167E-15 0.122E-14 -.117E-10 0.883E-11 -.185E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.67681 2.11215 1.49352 0.001645 -0.008084 -0.005716
11.03634 6.38124 4.51222 -0.001645 0.008084 0.005716
7.35657 4.24728 7.52013 0.000000 0.005877 0.004517
14.71314 8.49231 10.49778 -0.000000 -0.005877 -0.004517
7.35657 8.50581 1.49767 0.000000 0.006218 0.004035
14.71314 12.72818 4.50737 -0.000000 -0.006218 -0.004035
11.03590 10.61525 7.50612 -0.004538 -0.003277 -0.002317
18.39038 14.86493 10.51109 0.004538 0.003277 0.002317
11.03634 2.11215 1.49352 -0.001645 -0.008084 -0.005716
18.38995 6.38124 4.51222 0.001645 0.008084 0.005716
14.71314 4.24855 7.51734 0.000000 0.000705 0.007800
22.06972 8.49105 10.50057 -0.000000 -0.000705 -0.007800
14.71314 8.50360 1.49979 0.000000 0.007589 -0.001935
22.06972 12.73038 4.50524 -0.000000 -0.007589 0.001935
18.39038 10.61525 7.50612 0.004538 -0.003277 -0.002317
25.74905 14.86493 10.51109 -0.004538 0.003277 0.002317
14.71314 16.97472 12.00294 0.000000 0.004223 0.002986
25.74800 14.85153 6.02258 -0.008677 0.000896 -0.001267
25.74800 10.62865 11.99463 -0.008677 -0.000896 0.001267
22.06972 8.50575 6.01447 0.000000 0.004190 0.002963
22.06972 16.97444 12.00274 -0.000000 -0.004190 -0.002963
18.39144 14.85153 6.02258 0.008677 0.000896 -0.001267
18.39144 10.62865 11.99463 0.008677 -0.000896 0.001267
14.71314 8.50547 6.01427 -0.000000 -0.004223 -0.002986
7.35657 4.24670 3.00287 -0.000000 -0.000000 0.000000
14.71314 4.24670 3.00287 -0.000000 -0.000000 0.000000
7.35657 2.03436 1.43851 0.000000 0.009431 0.006669
7.35657 6.45903 4.56723 -0.000000 -0.009431 -0.006669
5.44324 3.13975 4.56833 0.013076 -0.004967 0.007024
9.26990 5.35365 1.43740 -0.013076 0.004967 -0.007024
5.44324 5.35365 1.43740 0.013076 0.004967 -0.007024
9.26990 3.13975 4.56833 -0.013076 -0.004967 0.007024
11.03755 4.19178 7.47526 -0.004938 -0.003932 0.014596
11.03217 8.54782 10.54265 0.004938 0.003932 -0.014596
9.14915 5.27983 10.54754 0.002748 -0.009309 -0.009984
12.92057 7.45977 7.47037 -0.002748 0.009309 0.009984
9.14885 7.46310 7.47235 0.006533 0.001495 0.009094
12.92087 5.27650 10.54556 -0.006533 -0.001495 -0.009094
11.03755 8.44500 1.46029 -0.004938 0.012451 -0.008572
11.03217 12.78898 4.54474 0.004938 -0.012451 0.008572
9.14885 9.53270 4.54549 0.006533 0.009072 -0.001622
12.92087 11.70128 1.45954 -0.006533 -0.009072 0.001622
9.14915 11.70426 1.46202 0.002748 -0.012516 -0.005448
12.92057 9.52973 4.54301 -0.002748 0.012516 0.005448
14.71314 10.56834 7.47294 0.000000 0.010341 0.007312
14.71314 14.91185 10.54427 -0.000000 -0.010341 -0.007312
12.82885 11.65683 10.54057 0.005274 0.008363 -0.011826
16.59744 13.82336 7.47664 -0.005274 -0.008363 0.011826
12.82885 13.82336 7.47664 0.005274 -0.008363 0.011826
16.59744 11.65683 10.54057 -0.005274 0.008363 -0.011826
14.71314 2.03504 1.43899 0.000000 0.008182 0.005786
14.71314 6.45836 4.56675 -0.000000 -0.008182 -0.005786
12.80255 3.13810 4.57067 0.011769 -0.000004 0.000006
16.62374 5.35530 1.43507 -0.011769 0.000004 -0.000006
12.80255 5.35530 1.43507 0.011769 0.000004 -0.000006
16.62374 3.13810 4.57067 -0.011769 -0.000004 0.000006
18.38874 4.19178 7.47526 0.004938 -0.003932 0.014596
18.39412 8.54782 10.54265 -0.004938 0.003932 -0.014596
16.50542 5.27650 10.54556 0.006533 -0.001495 -0.009094
20.27744 7.46310 7.47235 -0.006533 0.001495 0.009094
16.50572 7.45977 7.47037 0.002748 0.009309 0.009984
20.27714 5.27983 10.54754 -0.002748 -0.009309 -0.009984
18.38874 8.44500 1.46029 0.004938 0.012451 -0.008572
18.39412 12.78898 4.54474 -0.004938 -0.012451 0.008572
16.50572 9.52973 4.54301 0.002748 0.012516 0.005448
20.27714 11.70426 1.46202 -0.002748 -0.012516 -0.005448
16.50542 11.70128 1.45954 0.006533 -0.009072 0.001622
20.27744 9.53270 4.54549 -0.006533 0.009072 -0.001622
22.06972 10.56850 7.47306 0.000000 0.009955 0.007039
22.06972 14.91168 10.54415 -0.000000 -0.009955 -0.007039
20.18885 11.65566 10.54223 -0.005069 0.008275 -0.011703
23.95058 13.82453 7.47498 0.005069 -0.008275 0.011703
20.18885 13.82453 7.47498 -0.005069 -0.008275 0.011703
23.95058 11.65566 10.54223 0.005069 0.008275 -0.011703
11.03486 6.36980 9.00896 -0.000000 -0.000000 -0.000000
11.03486 10.61699 3.00252 -0.000000 -0.000000 0.000000
14.71314 12.74009 9.00861 -0.000000 -0.000000 -0.000000
18.39143 6.36980 9.00896 -0.000000 -0.000000 -0.000000
18.39143 10.61699 3.00252 -0.000000 -0.000000 0.000000
22.06972 12.74009 9.00861 -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 = -274.4915883217 eV
energy without entropy= -274.4915883217 energy(sigma->0) = -274.49158832
d Force = 0.1346507E-02[ 0.988E-03, 0.170E-02] d Energy = 0.1589041E-02-0.243E-03
d Force =-0.1131257E+01[-0.118E+01,-0.109E+01] d Ewald =-0.6880106E+01 0.575E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1411: real time 0.1418
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001589 1 .order -0.001555 -0.001985 -0.001125
(g-gl).g = 0.177E-02 g.g = 0.177E-02 gl.gl = 0.188E-02
g(Force) = 0.116E-02 g(Stress)= 0.614E-03 ortho =-0.835E-06
gamma = 0.94407
trial = 1.12196
opt step = 2.59149 (harmonic = 2.59149) maximal distance =0.00756823
next E = -274.492291 (d E = -0.00229)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
LOOP+: cpu time 657.2955: real time 661.3175
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.6 %
volume of typ 2: 4.4 %
volume of typ 3: 1.4 %
volume of typ 4: 8.7 %
volume of typ 5: 2.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.997 5.855 0.239 8.091
2 1.997 5.855 0.239 8.091
3 1.997 5.855 0.240 8.092
4 1.997 5.855 0.240 8.092
5 1.997 5.855 0.240 8.092
6 1.997 5.855 0.240 8.092
7 1.997 5.856 0.243 8.097
8 1.997 5.856 0.243 8.097
9 1.997 5.855 0.239 8.091
10 1.997 5.855 0.239 8.091
11 1.998 5.856 0.242 8.096
12 1.998 5.856 0.242 8.096
13 1.997 5.856 0.242 8.096
14 1.997 5.856 0.242 8.096
15 1.997 5.856 0.243 8.097
16 1.997 5.856 0.243 8.097
17 0.635 0.555 9.924 11.113
18 0.629 0.560 9.927 11.116
19 0.629 0.560 9.927 11.116
20 0.634 0.555 9.924 11.114
21 0.634 0.555 9.924 11.114
22 0.629 0.560 9.927 11.116
23 0.629 0.560 9.927 11.116
24 0.635 0.555 9.924 11.113
25 0.122 6.112 0.108 6.342
26 0.122 6.112 0.108 6.342
27 1.320 2.830 0.005 4.156
28 1.320 2.830 0.005 4.156
29 1.320 2.830 0.005 4.155
30 1.320 2.830 0.005 4.155
31 1.320 2.831 0.005 4.156
32 1.320 2.831 0.005 4.156
33 1.323 2.812 0.008 4.144
34 1.323 2.812 0.008 4.144
35 1.323 2.812 0.009 4.144
36 1.323 2.812 0.009 4.144
37 1.323 2.813 0.009 4.145
38 1.323 2.813 0.009 4.145
39 1.323 2.813 0.008 4.145
40 1.323 2.813 0.008 4.145
41 1.323 2.812 0.009 4.144
42 1.323 2.812 0.009 4.144
43 1.323 2.814 0.009 4.145
44 1.323 2.814 0.009 4.145
45 1.324 2.812 0.009 4.145
46 1.324 2.812 0.009 4.145
47 1.324 2.812 0.009 4.144
48 1.324 2.812 0.009 4.144
49 1.323 2.814 0.009 4.146
50 1.323 2.814 0.009 4.146
51 1.321 2.830 0.005 4.156
52 1.321 2.830 0.005 4.156
53 1.320 2.830 0.005 4.155
54 1.320 2.830 0.005 4.155
55 1.320 2.831 0.005 4.156
56 1.320 2.831 0.005 4.156
57 1.323 2.812 0.008 4.144
58 1.323 2.812 0.008 4.144
59 1.323 2.812 0.009 4.144
60 1.323 2.812 0.009 4.144
61 1.323 2.813 0.009 4.145
62 1.323 2.813 0.009 4.145
63 1.323 2.813 0.008 4.145
64 1.323 2.813 0.008 4.145
65 1.323 2.812 0.009 4.144
66 1.323 2.812 0.009 4.144
67 1.323 2.814 0.009 4.145
68 1.323 2.814 0.009 4.145
69 1.324 2.812 0.009 4.145
70 1.324 2.812 0.009 4.145
71 1.324 2.812 0.009 4.144
72 1.324 2.812 0.009 4.144
73 1.323 2.813 0.009 4.146
74 1.323 2.813 0.009 4.146
75 0.167 0.133 9.068 9.368
76 0.167 0.133 9.070 9.370
77 0.168 0.135 9.068 9.371
78 0.167 0.133 9.068 9.368
79 0.167 0.133 9.070 9.370
80 0.168 0.135 9.068 9.372
--------------------------------------------------
tot 101.75 246.39 138.26 486.40
total amount of memory used by VASP MPI-rank0 561913. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 401899. kBytes
fftplans : 11202. kBytes
grid : 65615. kBytes
one-center: 1244. kBytes
wavefun : 51953. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8962.049
User time (sec): 8957.193
System time (sec): 4.856
Elapsed time (sec): 9014.276
Maximum memory used (kb): 1200688.
Average memory used (kb): N/A
Minor page faults: 2327737
Major page faults: 19
Voluntary context switches: 96927