iterations/neb0_image04_iter59_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 21:24:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.658 0.521- 76 1.59 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 38 2.37 18 2.37 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.738- 77 1.60 75 1.61 56 1.64 74 1.70
43 0.351 0.593 0.521- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.748 0.656- 79 0.93
74 0.471 0.686 0.628- 11 1.69 42 1.70
75 0.806 0.675 0.720- 42 1.61
76 0.363 0.679 0.385- 11 1.59
77 0.558 0.680 0.875- 42 1.60
78 0.133 0.668 0.546- 11 1.62
79 0.417 0.783 0.675- 73 0.93
80 0.588 0.743 0.520-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848430350 0.307121960 0.063008460
0.848656210 0.385285860 0.444953670
0.098422640 0.307029740 0.193185040
0.098556490 0.383328950 0.318036070
0.856339530 0.541073930 0.436803340
0.102572050 0.537336620 0.306773820
0.850199490 0.458991970 0.064224330
0.845207100 0.229286430 0.442209790
0.099229490 0.458474370 0.192732410
0.095064110 0.228535420 0.313958070
0.338601460 0.657829850 0.521404680
0.848874990 0.307673130 0.564525960
0.849322840 0.383871210 0.938988670
0.099055050 0.308283560 0.693859870
0.099399210 0.386493810 0.812021100
0.851281470 0.537871320 0.949088900
0.101683510 0.541548680 0.824681600
0.850035990 0.464051250 0.562988540
0.845117420 0.228435460 0.942634670
0.099149140 0.465180190 0.693224740
0.095249040 0.229404920 0.814705310
0.348257870 0.306984230 0.062969390
0.348689800 0.385495280 0.444824400
0.598231200 0.307081890 0.193190060
0.598804040 0.383494170 0.317872300
0.353509420 0.539906580 0.433943540
0.607090760 0.538122540 0.308230750
0.350475530 0.458040070 0.066762560
0.345135330 0.229249310 0.442072370
0.601831420 0.458891420 0.193265940
0.595154120 0.228570630 0.314013290
0.348658150 0.307817140 0.563982580
0.349054240 0.383579100 0.939258020
0.598496850 0.307944630 0.693531830
0.598996530 0.385894240 0.812143270
0.350327840 0.536649870 0.952389230
0.598361070 0.539990600 0.824014070
0.348768990 0.463672960 0.563512810
0.345069720 0.228397410 0.942744260
0.599238660 0.464180530 0.692370550
0.595038830 0.229258050 0.814677940
0.603476080 0.659772170 0.738126530
0.351438440 0.593224620 0.520524440
0.111051770 0.589737750 0.211838160
0.334127480 0.177998530 0.541172520
0.083792740 0.176877550 0.215976590
0.362772440 0.588846080 0.047543090
0.124307670 0.598540560 0.751994400
0.333943490 0.176879610 0.041089090
0.084159920 0.178527340 0.714566420
0.854793260 0.593504940 0.527243760
0.614389570 0.589966180 0.211674100
0.833967080 0.178077700 0.541418410
0.584090670 0.176944730 0.215940210
0.861652020 0.589999170 0.044803170
0.594529830 0.595123760 0.743295720
0.833972390 0.176915280 0.041004340
0.584092480 0.178308070 0.714742170
0.011259710 0.593407670 0.151486570
0.933202870 0.174662810 0.601522360
0.182775300 0.173242010 0.155873080
0.262139100 0.593939400 0.106501880
0.026417250 0.622530150 0.737092890
0.932966630 0.173333110 0.101144310
0.183493130 0.174891420 0.654608450
0.937904070 0.622734330 0.517721870
0.512936950 0.594080650 0.152622570
0.433306530 0.174426410 0.601248560
0.683034690 0.173385350 0.155766770
0.761555370 0.594245200 0.104894010
0.432925910 0.173322110 0.101224330
0.683387930 0.174792520 0.654691330
0.433512960 0.747871630 0.656248080
0.470984100 0.685953730 0.627950870
0.805538010 0.674588810 0.719852200
0.362528030 0.679171390 0.384937360
0.557856500 0.679897970 0.874588640
0.133491500 0.668496570 0.546224120
0.416976210 0.783229870 0.674942910
0.587654610 0.742657870 0.520376960
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84843035 0.30712196 0.06300846
0.84865621 0.38528586 0.44495367
0.09842264 0.30702974 0.19318504
0.09855649 0.38332895 0.31803607
0.85633953 0.54107393 0.43680334
0.10257205 0.53733662 0.30677382
0.85019949 0.45899197 0.06422433
0.84520710 0.22928643 0.44220979
0.09922949 0.45847437 0.19273241
0.09506411 0.22853542 0.31395807
0.33860146 0.65782985 0.52140468
0.84887499 0.30767313 0.56452596
0.84932284 0.38387121 0.93898867
0.09905505 0.30828356 0.69385987
0.09939921 0.38649381 0.81202110
0.85128147 0.53787132 0.94908890
0.10168351 0.54154868 0.82468160
0.85003599 0.46405125 0.56298854
0.84511742 0.22843546 0.94263467
0.09914914 0.46518019 0.69322474
0.09524904 0.22940492 0.81470531
0.34825787 0.30698423 0.06296939
0.34868980 0.38549528 0.44482440
0.59823120 0.30708189 0.19319006
0.59880404 0.38349417 0.31787230
0.35350942 0.53990658 0.43394354
0.60709076 0.53812254 0.30823075
0.35047553 0.45804007 0.06676256
0.34513533 0.22924931 0.44207237
0.60183142 0.45889142 0.19326594
0.59515412 0.22857063 0.31401329
0.34865815 0.30781714 0.56398258
0.34905424 0.38357910 0.93925802
0.59849685 0.30794463 0.69353183
0.59899653 0.38589424 0.81214327
0.35032784 0.53664987 0.95238923
0.59836107 0.53999060 0.82401407
0.34876899 0.46367296 0.56351281
0.34506972 0.22839741 0.94274426
0.59923866 0.46418053 0.69237055
0.59503883 0.22925805 0.81467794
0.60347608 0.65977217 0.73812653
0.35143844 0.59322462 0.52052444
0.11105177 0.58973775 0.21183816
0.33412748 0.17799853 0.54117252
0.08379274 0.17687755 0.21597659
0.36277244 0.58884608 0.04754309
0.12430767 0.59854056 0.75199440
0.33394349 0.17687961 0.04108909
0.08415992 0.17852734 0.71456642
0.85479326 0.59350494 0.52724376
0.61438957 0.58996618 0.21167410
0.83396708 0.17807770 0.54141841
0.58409067 0.17694473 0.21594021
0.86165202 0.58999917 0.04480317
0.59452983 0.59512376 0.74329572
0.83397239 0.17691528 0.04100434
0.58409248 0.17830807 0.71474217
0.01125971 0.59340767 0.15148657
0.93320287 0.17466281 0.60152236
0.18277530 0.17324201 0.15587308
0.26213910 0.59393940 0.10650188
0.02641725 0.62253015 0.73709289
0.93296663 0.17333311 0.10114431
0.18349313 0.17489142 0.65460845
0.93790407 0.62273433 0.51772187
0.51293695 0.59408065 0.15262257
0.43330653 0.17442641 0.60124856
0.68303469 0.17338535 0.15576677
0.76155537 0.59424520 0.10489401
0.43292591 0.17332211 0.10122433
0.68338793 0.17479252 0.65469133
0.43351296 0.74787163 0.65624808
0.47098410 0.68595373 0.62795087
0.80553801 0.67458881 0.71985220
0.36252803 0.67917139 0.38493736
0.55785650 0.67989797 0.87458864
0.13349150 0.66849657 0.54622412
0.41697621 0.78322987 0.67494291
0.58765461 0.74265787 0.52037696
position of ions in cartesian coordinates (Angst):
6.50160662 7.77823218 0.68283906
6.50333740 9.75782675 4.82207861
0.75422253 7.77589660 2.09359651
0.75524824 9.70826565 3.44663958
6.56221545 13.70334657 4.73375136
0.78601988 13.60869471 3.32458765
6.51516371 11.62452243 0.69601576
6.47690653 5.80695398 4.79234247
0.76040550 11.61141359 2.08869124
0.72848578 5.78793375 3.40244523
2.59473685 16.66033035 5.65059808
6.50501394 7.79219123 6.11791461
6.50844586 9.72199904 10.17606435
0.75906875 7.80765110 7.51953981
0.76170609 9.78841953 8.80008379
6.52345503 13.62223662 10.28552317
0.77921091 13.71537018 8.93728892
6.51391079 11.75265477 6.10125319
6.47621930 5.78540215 10.21557700
0.75978977 11.78124653 7.51265675
0.72990292 5.80995488 8.82917327
2.66873488 7.77474401 0.68241565
2.67204481 9.76313056 4.82067768
4.58430551 7.77721736 2.09365091
4.58869524 9.71245005 3.44486476
2.70897804 13.67378203 4.70275897
4.65219720 13.62859907 3.34037678
2.68572903 11.60041442 0.72352322
2.64480655 5.80601387 4.79085321
4.61189435 11.62197588 2.09447324
4.56072554 5.78882549 3.40304367
2.67180227 7.79583845 6.11202585
2.67483755 9.71460100 10.17898337
4.58634121 7.79906729 7.51598476
4.59017031 9.77323470 8.80140777
2.68459727 13.59130194 10.32128971
4.58530072 13.67590993 8.93005472
2.67265165 11.74307412 6.10693484
2.64430377 5.78443849 10.21676466
4.59202578 11.75592894 7.50339967
4.55984206 5.80623523 8.82887665
4.62449755 16.70952193 7.99926912
2.69310791 15.02412537 5.64105869
0.85100082 14.93581620 2.29574522
2.56045229 4.50802637 5.86482730
0.64211215 4.47963621 2.34059446
2.77996148 14.91323359 0.51523683
0.95258211 15.15875793 8.14955883
2.55904236 4.47968838 0.44529315
0.64492588 4.52141912 7.74394208
6.55036623 15.03122481 5.71387771
4.70812871 14.94160147 2.29396726
6.39077313 4.51003145 5.86749208
4.47594521 4.48133762 2.34020020
6.60292559 14.94243698 0.48554360
4.55594154 15.07222337 8.05528897
6.39081382 4.48059176 0.44437469
4.47595908 4.51586584 7.74584673
0.08628428 15.02876133 1.64169935
7.15122691 4.42354526 6.51885421
1.40062540 4.38756179 1.68923709
2.00879814 15.04222803 1.15418856
0.20243803 15.76632308 7.98806729
7.14941658 4.38986901 1.09612718
1.40612620 4.42933508 7.09416197
7.18725268 15.77149419 5.61068651
3.93068714 15.04580536 1.65401047
3.32047127 4.41755814 6.51588697
5.23416313 4.39119205 1.68808499
5.83587496 15.04997278 1.13676366
3.31755454 4.38959042 1.09699438
5.23687005 4.42683032 7.09506016
3.32205316 18.94074648 7.11193107
3.60919826 17.37260136 6.80526685
6.17291832 17.08477112 7.80122545
2.77808855 17.20083046 4.17166625
4.27491015 17.21923197 9.47814448
1.02295871 16.93047783 5.91957281
3.19533039 19.83623633 7.31453180
4.50325604 18.80870175 5.63946041
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092044E+04 (-0.1161184E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -36970.27855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77848784
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00551618
eigenvalues EBANDS = -540.46337915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.04404188 eV
energy without entropy = 2092.03852570 energy(sigma->0) = 2092.04220316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231346E+04 (-0.2142622E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -36970.27855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77848784
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01982315
eigenvalues EBANDS = -2771.78370077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.30161907 eV
energy without entropy = -139.28179592 energy(sigma->0) = -139.29501135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3256714E+03 (-0.3216134E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -36970.27855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77848784
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02962787
eigenvalues EBANDS = -3097.44531333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.97303635 eV
energy without entropy = -464.94340848 energy(sigma->0) = -464.96316039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1272744E+02 (-0.1267816E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -36970.27855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77848784
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03004547
eigenvalues EBANDS = -3110.17233981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.70048043 eV
energy without entropy = -477.67043496 energy(sigma->0) = -477.69046527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4585557E+00 (-0.4582944E+00)
number of electron 325.9999895 magnetization
augmentation part 12.2659208 magnetization
Broyden mixing:
rms(total) = 0.43037E+01 rms(broyden)= 0.43004E+01
rms(prec ) = 0.45015E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -36970.27855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77848784
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03009929
eigenvalues EBANDS = -3110.63084168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.15903612 eV
energy without entropy = -478.12893683 energy(sigma->0) = -478.14900302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2952807E+02 (-0.1482461E+02)
number of electron 325.9999858 magnetization
augmentation part 8.4381633 magnetization
Broyden mixing:
rms(total) = 0.38010E+01 rms(broyden)= 0.37989E+01
rms(prec ) = 0.41017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37371.14234727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48826713
PAW double counting = 19934.08598982 -19265.35995192
entropy T*S EENTRO = 0.00579540
eigenvalues EBANDS = -2700.50521232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.63096545 eV
energy without entropy = -448.63676085 energy(sigma->0) = -448.63289725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4974715E+01 (-0.2403880E+02)
number of electron 325.9999926 magnetization
augmentation part 9.4472544 magnetization
Broyden mixing:
rms(total) = 0.20660E+01 rms(broyden)= 0.20634E+01
rms(prec ) = 0.21890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
1.1626 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37398.37445024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36057624
PAW double counting = 23998.17356421 -23328.18073379
entropy T*S EENTRO = -0.02132932
eigenvalues EBANDS = -2679.35980157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.60568076 eV
energy without entropy = -453.58435144 energy(sigma->0) = -453.59857099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6071407E+01 (-0.9377261E+00)
number of electron 325.9999925 magnetization
augmentation part 9.5158906 magnetization
Broyden mixing:
rms(total) = 0.12900E+01 rms(broyden)= 0.12898E+01
rms(prec ) = 0.13970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
0.4571 0.9651 2.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37444.16768521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71898864
PAW double counting = 29294.76679822 -28625.32903717
entropy T*S EENTRO = -0.00212355
eigenvalues EBANDS = -2631.31770880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.53427417 eV
energy without entropy = -447.53215061 energy(sigma->0) = -447.53356632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9568649E+00 (-0.3262986E+01)
number of electron 325.9999894 magnetization
augmentation part 8.9456561 magnetization
Broyden mixing:
rms(total) = 0.99907E+00 rms(broyden)= 0.99365E+00
rms(prec ) = 0.10607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.0481 0.9976 0.4289 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37471.91450923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61201021
PAW double counting = 35061.71441540 -34393.37685996
entropy T*S EENTRO = 0.01534689
eigenvalues EBANDS = -2607.42430629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57740927 eV
energy without entropy = -446.59275616 energy(sigma->0) = -446.58252490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7450124E+00 (-0.4216605E+00)
number of electron 325.9999892 magnetization
augmentation part 8.9514669 magnetization
Broyden mixing:
rms(total) = 0.97534E+00 rms(broyden)= 0.97493E+00
rms(prec ) = 0.10327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
1.9509 0.9775 0.4544 0.5245 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37474.41942687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76799511
PAW double counting = 35284.20893201 -34615.64285223
entropy T*S EENTRO = 0.01591438
eigenvalues EBANDS = -2604.55945295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83239684 eV
energy without entropy = -445.84831122 energy(sigma->0) = -445.83770164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.9752624E+00 (-0.9427388E-01)
number of electron 325.9999898 magnetization
augmentation part 9.0427347 magnetization
Broyden mixing:
rms(total) = 0.63643E+00 rms(broyden)= 0.63616E+00
rms(prec ) = 0.68875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
1.7182 1.0530 1.0530 0.9281 0.4535 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37473.96020488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40448268
PAW double counting = 34721.38220264 -34052.50211850
entropy T*S EENTRO = 0.01765780
eigenvalues EBANDS = -2603.99564785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85713440 eV
energy without entropy = -444.87479220 energy(sigma->0) = -444.86302033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3386494E+00 (-0.1002559E+01)
number of electron 325.9999921 magnetization
augmentation part 9.4846164 magnetization
Broyden mixing:
rms(total) = 0.83250E+00 rms(broyden)= 0.82689E+00
rms(prec ) = 0.94358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
2.1453 0.8711 0.8711 0.9235 0.9235 0.4524 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37476.10303343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15407837
PAW double counting = 34064.19414743 -33394.93918427
entropy T*S EENTRO = -0.01196438
eigenvalues EBANDS = -2602.28632123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19578380 eV
energy without entropy = -445.18381943 energy(sigma->0) = -445.19179568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7235445E+00 (-0.1051288E+00)
number of electron 325.9999897 magnetization
augmentation part 9.0576482 magnetization
Broyden mixing:
rms(total) = 0.46399E+00 rms(broyden)= 0.45674E+00
rms(prec ) = 0.49362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
2.1779 1.1081 1.1081 0.8764 0.5879 0.5879 0.4424 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37478.05721107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26915318
PAW double counting = 34956.88088292 -34287.67878909
entropy T*S EENTRO = -0.00840149
eigenvalues EBANDS = -2600.67436745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47223929 eV
energy without entropy = -444.46383781 energy(sigma->0) = -444.46943880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1033123E+00 (-0.1493078E+00)
number of electron 325.9999908 magnetization
augmentation part 9.2555536 magnetization
Broyden mixing:
rms(total) = 0.18556E+00 rms(broyden)= 0.18289E+00
rms(prec ) = 0.21283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
2.0699 2.0699 0.7966 0.7966 0.9548 0.8539 0.5394 0.4228 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37478.57623400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23578846
PAW double counting = 34787.46436106 -34118.11678060
entropy T*S EENTRO = -0.05265306
eigenvalues EBANDS = -2600.11990261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36892704 eV
energy without entropy = -444.31627398 energy(sigma->0) = -444.35137602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2579327E-01 (-0.1168951E-01)
number of electron 325.9999910 magnetization
augmentation part 9.3021366 magnetization
Broyden mixing:
rms(total) = 0.27499E+00 rms(broyden)= 0.27478E+00
rms(prec ) = 0.31021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.1736 2.1736 0.9965 0.9965 1.0927 0.6835 0.6835 0.4924 0.4247 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37476.89298825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34354521
PAW double counting = 34701.08799944 -34031.64859564
entropy T*S EENTRO = -0.04967454
eigenvalues EBANDS = -2602.03150023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39472031 eV
energy without entropy = -444.34504577 energy(sigma->0) = -444.37816213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5108001E-01 (-0.1291271E-01)
number of electron 325.9999905 magnetization
augmentation part 9.2058871 magnetization
Broyden mixing:
rms(total) = 0.67006E-01 rms(broyden)= 0.63931E-01
rms(prec ) = 0.68241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
2.2334 1.7542 1.7542 0.9374 0.9374 0.8835 0.6472 0.6472 0.5615 0.4274
0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37475.22692863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51301451
PAW double counting = 34759.10282364 -34089.67704055
entropy T*S EENTRO = -0.01576646
eigenvalues EBANDS = -2603.83623652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34364030 eV
energy without entropy = -444.32787385 energy(sigma->0) = -444.33838482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1642669E-01 (-0.3480398E-02)
number of electron 325.9999904 magnetization
augmentation part 9.1681204 magnetization
Broyden mixing:
rms(total) = 0.65062E-01 rms(broyden)= 0.64676E-01
rms(prec ) = 0.71011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
2.2568 2.2568 1.1210 0.9747 0.9747 0.7658 0.7658 0.5073 0.5073 0.4858
0.4237 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37473.29335125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54306219
PAW double counting = 34804.88727490 -34135.45971423
entropy T*S EENTRO = -0.02328364
eigenvalues EBANDS = -2605.81054867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36006699 eV
energy without entropy = -444.33678335 energy(sigma->0) = -444.35230578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4478800E-03 (-0.1202468E-02)
number of electron 325.9999905 magnetization
augmentation part 9.1843402 magnetization
Broyden mixing:
rms(total) = 0.48582E-01 rms(broyden)= 0.48022E-01
rms(prec ) = 0.53061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
2.3525 2.3525 1.4615 0.9448 0.9448 0.9908 0.9908 0.6642 0.6642 0.5048
0.4273 0.2939 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37473.37690655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51095395
PAW double counting = 34787.89960511 -34118.45714682
entropy T*S EENTRO = -0.00373554
eigenvalues EBANDS = -2605.72888297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35961911 eV
energy without entropy = -444.35588357 energy(sigma->0) = -444.35837393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2358845E-02 (-0.5402452E-03)
number of electron 325.9999904 magnetization
augmentation part 9.1885241 magnetization
Broyden mixing:
rms(total) = 0.45175E-01 rms(broyden)= 0.45147E-01
rms(prec ) = 0.49987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
2.3975 2.3975 2.3811 0.9981 0.9981 0.8850 0.7374 0.7374 0.6749 0.6749
0.5141 0.2928 0.4286 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37471.89195929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50470836
PAW double counting = 34784.31826160 -34114.85590716
entropy T*S EENTRO = -0.00364786
eigenvalues EBANDS = -2607.22992732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36197796 eV
energy without entropy = -444.35833010 energy(sigma->0) = -444.36076201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1217487E-02 (-0.2725750E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1934940 magnetization
Broyden mixing:
rms(total) = 0.11752E-01 rms(broyden)= 0.10505E-01
rms(prec ) = 0.12726E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.5538 2.4525 2.4525 1.0499 1.0499 0.8532 0.8532 0.9132 0.6588 0.6588
0.6574 0.2928 0.4588 0.4588 0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37471.20543069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52961017
PAW double counting = 34800.28218822 -34130.82528242
entropy T*S EENTRO = -0.01863440
eigenvalues EBANDS = -2607.92214003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36319545 eV
energy without entropy = -444.34456104 energy(sigma->0) = -444.35698398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3093485E-02 (-0.1584882E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1867110 magnetization
Broyden mixing:
rms(total) = 0.22573E-01 rms(broyden)= 0.22489E-01
rms(prec ) = 0.24698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.6530 2.4152 2.4152 1.1530 1.1530 0.9116 0.9116 1.0134 1.0134 0.6718
0.6718 0.6614 0.5150 0.2928 0.4330 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37470.82648252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55030170
PAW double counting = 34812.32164613 -34142.87062429
entropy T*S EENTRO = -0.02042062
eigenvalues EBANDS = -2608.31720305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36628893 eV
energy without entropy = -444.34586831 energy(sigma->0) = -444.35948206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1501942E-02 (-0.1709171E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1926850 magnetization
Broyden mixing:
rms(total) = 0.18206E-01 rms(broyden)= 0.17965E-01
rms(prec ) = 0.19587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
3.0772 2.5431 2.5431 1.1941 1.1941 0.9695 0.9695 1.0565 0.7646 0.7646
0.6839 0.6839 0.7305 0.2928 0.5091 0.4320 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37470.50803051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55088401
PAW double counting = 34809.05236894 -34139.59968299
entropy T*S EENTRO = -0.01239879
eigenvalues EBANDS = -2608.64742524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36779087 eV
energy without entropy = -444.35539208 energy(sigma->0) = -444.36365794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1662352E-02 (-0.5885507E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1951311 magnetization
Broyden mixing:
rms(total) = 0.62656E-02 rms(broyden)= 0.59905E-02
rms(prec ) = 0.68220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
3.6712 2.4105 2.4105 1.7858 1.0063 1.0063 1.1081 1.1081 0.8846 0.8846
0.6788 0.6788 0.7045 0.7045 0.5112 0.2928 0.4316 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37469.93635387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55346313
PAW double counting = 34808.00267684 -34138.54971876
entropy T*S EENTRO = -0.01861554
eigenvalues EBANDS = -2609.21739874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36945322 eV
energy without entropy = -444.35083769 energy(sigma->0) = -444.36324805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1732973E-02 (-0.7620597E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1990665 magnetization
Broyden mixing:
rms(total) = 0.17429E-01 rms(broyden)= 0.17348E-01
rms(prec ) = 0.19159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
4.0139 2.7415 2.2561 2.2561 1.1150 1.1150 0.9717 0.9717 0.7973 0.7973
0.8939 0.8939 0.6713 0.6713 0.7593 0.5107 0.2928 0.4319 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37469.34389948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54557512
PAW double counting = 34800.71569849 -34131.25865613
entropy T*S EENTRO = -0.02176334
eigenvalues EBANDS = -2609.80463457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37118620 eV
energy without entropy = -444.34942286 energy(sigma->0) = -444.36393175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2120193E-03 (-0.1872589E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1972234 magnetization
Broyden mixing:
rms(total) = 0.65881E-02 rms(broyden)= 0.65381E-02
rms(prec ) = 0.72795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
4.2465 2.4354 2.4354 2.0329 2.0329 0.9800 0.9800 1.0412 1.0412 0.8439
0.8439 0.9101 0.9101 0.6738 0.6738 0.7679 0.5112 0.2928 0.4319 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37469.02621452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54305595
PAW double counting = 34799.47759856 -34130.02083500
entropy T*S EENTRO = -0.01905445
eigenvalues EBANDS = -2610.12244247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37139822 eV
energy without entropy = -444.35234377 energy(sigma->0) = -444.36504673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.4415175E-03 (-0.4689137E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1968273 magnetization
Broyden mixing:
rms(total) = 0.61554E-02 rms(broyden)= 0.61521E-02
rms(prec ) = 0.66889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
5.5261 2.8916 2.5802 1.9930 1.9930 1.3652 0.9760 0.9760 0.9838 0.9838
0.8476 0.8476 0.8696 0.8696 0.6729 0.6729 0.7427 0.5111 0.2928 0.4319
0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.82204830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54408956
PAW double counting = 34802.60798790 -34133.15344523
entropy T*S EENTRO = -0.01902863
eigenvalues EBANDS = -2610.32588875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37183973 eV
energy without entropy = -444.35281111 energy(sigma->0) = -444.36549686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2914174E-03 (-0.1662178E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1943903 magnetization
Broyden mixing:
rms(total) = 0.65016E-02 rms(broyden)= 0.63787E-02
rms(prec ) = 0.69011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
6.1467 3.0215 2.2975 2.1187 2.1187 1.3381 0.9726 0.9726 1.0695 1.0695
0.8516 0.8516 0.8172 0.8172 0.6749 0.6749 0.7677 0.2928 0.4319 0.3927
0.5112 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.64022549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54403761
PAW double counting = 34807.01880725 -34137.56717824
entropy T*S EENTRO = -0.01596074
eigenvalues EBANDS = -2610.50810526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37213115 eV
energy without entropy = -444.35617041 energy(sigma->0) = -444.36681091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2369510E-04 (-0.2803277E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1944774 magnetization
Broyden mixing:
rms(total) = 0.37358E-02 rms(broyden)= 0.37347E-02
rms(prec ) = 0.40654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
6.3803 3.1048 2.5384 2.0730 2.0730 1.0190 1.0190 1.0257 1.0257 1.0699
1.0699 0.8527 0.8527 0.8037 0.8037 0.6732 0.6732 0.7975 0.7719 0.2928
0.5111 0.4319 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.60148954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54321866
PAW double counting = 34806.70864427 -34137.25707485
entropy T*S EENTRO = -0.01678904
eigenvalues EBANDS = -2610.54515806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37215485 eV
energy without entropy = -444.35536581 energy(sigma->0) = -444.36655850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2916661E-04 (-0.9662435E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1950991 magnetization
Broyden mixing:
rms(total) = 0.18080E-02 rms(broyden)= 0.17984E-02
rms(prec ) = 0.19268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
6.7307 3.0143 2.3743 2.3743 2.1730 1.3639 1.3639 1.1008 1.1008 0.9808
0.9808 0.8528 0.8528 0.9132 0.9132 0.6745 0.6745 0.7655 0.7655 0.7003
0.2928 0.5111 0.4319 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.58404465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54276612
PAW double counting = 34806.07686996 -34136.62462193
entropy T*S EENTRO = -0.01720421
eigenvalues EBANDS = -2610.56244302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37218401 eV
energy without entropy = -444.35497981 energy(sigma->0) = -444.36644928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4897306E-04 (-0.1757328E-05)
number of electron 325.9999905 magnetization
augmentation part 9.1959980 magnetization
Broyden mixing:
rms(total) = 0.18754E-02 rms(broyden)= 0.18394E-02
rms(prec ) = 0.20417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
7.2757 2.9414 2.9414 2.5361 2.0566 2.0566 1.0545 1.0545 0.9757 0.9757
1.0925 1.0133 1.0133 0.8369 0.8369 0.8466 0.8466 0.6741 0.6741 0.8099
0.2928 0.6582 0.5111 0.4319 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.53412142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54143877
PAW double counting = 34804.19502410 -34134.74189380
entropy T*S EENTRO = -0.01800932
eigenvalues EBANDS = -2610.61116503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37223299 eV
energy without entropy = -444.35422367 energy(sigma->0) = -444.36622988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2495371E-04 (-0.6249727E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1954001 magnetization
Broyden mixing:
rms(total) = 0.37281E-03 rms(broyden)= 0.36209E-03
rms(prec ) = 0.39130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
7.4853 3.3766 2.5410 2.5410 2.1568 2.1568 1.1387 1.1387 1.2556 0.9802
0.9802 0.8469 0.8469 0.9515 0.9515 0.6740 0.6740 0.8138 0.8138 0.8964
0.8361 0.2928 0.6640 0.5111 0.4319 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.49312306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54174904
PAW double counting = 34804.54656958 -34135.09387901
entropy T*S EENTRO = -0.01769646
eigenvalues EBANDS = -2610.65237174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37225794 eV
energy without entropy = -444.35456148 energy(sigma->0) = -444.36635912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8418625E-05 (-0.2109446E-06)
number of electron 325.9999905 magnetization
augmentation part 9.1954001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22792.91461950
-Hartree energ DENC = -37468.48402994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54198617
PAW double counting = 34804.85770662 -34135.40542040
entropy T*S EENTRO = -0.01762892
eigenvalues EBANDS = -2610.66137360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37226636 eV
energy without entropy = -444.35463744 energy(sigma->0) = -444.36639005
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.8684 2 -89.8964 3 -89.8644 4 -89.8751 5 -90.0057
6 -90.0123 7 -89.7429 8 -90.2014 9 -89.7380 10 -90.1943
11 -90.5784 12 -89.8342 13 -89.8768 14 -89.8441 15 -89.9145
16 -90.0020 17 -89.9736 18 -89.8479 19 -90.1957 20 -89.8537
21 -90.2025 22 -89.8605 23 -89.9120 24 -89.8644 25 -89.8706
26 -90.1191 27 -90.0063 28 -89.7125 29 -90.2045 30 -89.7322
31 -90.1932 32 -89.8437 33 -89.8747 34 -89.8428 35 -89.9171
36 -89.9423 37 -90.1224 38 -89.8638 39 -90.1885 40 -89.8834
41 -90.2020 42 -90.6065 43 -76.7014 44 -76.8132 45 -76.9765
46 -76.9811 47 -76.7375 48 -76.5044 49 -76.9773 50 -76.9785
51 -76.5254 52 -76.7580 53 -76.9716 54 -76.9781 55 -76.7962
56 -76.7159 57 -76.9831 58 -76.9728 59 -40.0039 60 -40.2837
61 -40.3147 62 -39.9478 63 -40.3501 64 -40.3135 65 -40.2862
66 -40.3059 67 -39.9075 68 -40.2901 69 -40.3114 70 -39.9467
71 -40.3116 72 -40.2802 73 -38.3097 74 -68.9927 75 -80.8309
76 -80.5065 77 -80.5125 78 -80.9370 79 -77.5328 80 -78.2724
E-fermi : -0.8934 XC(G=0): -5.5362 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2439 2.00000
2 -25.1370 2.00000
3 -24.5755 2.00000
4 -24.5307 2.00000
5 -22.2302 2.00000
6 -21.7170 2.00000
7 -21.6738 2.00000
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18 -20.7477 2.00000
19 -20.7420 2.00000
20 -20.6934 2.00000
21 -20.6866 2.00000
22 -20.4361 2.00000
23 -15.7283 2.00000
24 -12.3758 2.00000
25 -11.6941 2.00000
26 -11.3769 2.00000
27 -11.3043 2.00000
28 -10.9543 2.00000
29 -10.9428 2.00000
30 -10.7505 2.00000
31 -10.6405 2.00000
32 -10.4519 2.00000
33 -10.4212 2.00000
34 -10.3211 2.00000
35 -10.3099 2.00000
36 -10.2204 2.00000
37 -10.1926 2.00000
38 -10.0838 2.00000
39 -10.0674 2.00000
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42 -9.6810 2.00000
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50 -8.8865 2.00000
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52 -8.7225 2.00000
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55 -8.3519 2.00000
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57 -8.0784 2.00000
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62 -7.6428 2.00000
63 -7.5948 2.00000
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66 -7.0915 2.00000
67 -7.0401 2.00000
68 -7.0006 2.00000
69 -6.9561 2.00000
70 -6.9206 2.00000
71 -6.8777 2.00000
72 -6.8746 2.00000
73 -6.8111 2.00000
74 -6.7648 2.00000
75 -6.6776 2.00000
76 -6.5597 2.00000
77 -6.4208 2.00000
78 -6.3252 2.00000
79 -6.2919 2.00000
80 -6.2331 2.00000
81 -6.0257 2.00000
82 -5.8762 2.00000
83 -5.8098 2.00000
84 -5.7912 2.00000
85 -5.7307 2.00000
86 -5.7134 2.00000
87 -5.6752 2.00000
88 -5.6528 2.00000
89 -5.5705 2.00000
90 -5.5484 2.00000
91 -5.3781 2.00000
92 -5.3724 2.00000
93 -5.2135 2.00000
94 -5.1737 2.00000
95 -5.0975 2.00000
96 -5.0212 2.00000
97 -5.0005 2.00000
98 -4.9988 2.00000
99 -4.9459 2.00000
100 -4.9155 2.00000
101 -4.8114 2.00000
102 -4.7906 2.00000
103 -4.7434 2.00000
104 -4.7185 2.00000
105 -4.6959 2.00000
106 -4.6535 2.00000
107 -4.6399 2.00000
108 -4.5877 2.00000
109 -4.5456 2.00000
110 -4.5339 2.00000
111 -4.4968 2.00000
112 -4.4491 2.00000
113 -4.4325 2.00000
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115 -4.3812 2.00000
116 -4.2661 2.00000
117 -4.2179 2.00000
118 -4.1487 2.00000
119 -4.1333 2.00000
120 -4.1089 2.00000
121 -4.0847 2.00000
122 -3.9974 2.00000
123 -3.9432 2.00000
124 -3.7734 2.00000
125 -3.7400 2.00000
126 -3.7359 2.00000
127 -3.7194 2.00000
128 -3.6217 2.00000
129 -3.5519 2.00000
130 -3.5135 2.00000
131 -3.5056 2.00000
132 -3.4603 2.00000
133 -3.4544 2.00000
134 -3.2094 2.00000
135 -3.1703 2.00000
136 -2.6716 2.00000
137 -2.6416 2.00000
138 -2.5970 2.00000
139 -2.5383 2.00000
140 -2.4755 2.00000
141 -2.3500 2.00000
142 -2.3439 2.00000
143 -2.3350 2.00000
144 -2.3164 2.00000
145 -2.3011 2.00000
146 -2.2585 2.00000
147 -2.2571 2.00000
148 -2.2370 2.00000
149 -2.1869 2.00000
150 -2.1372 2.00000
151 -2.1286 2.00000
152 -2.0495 2.00000
153 -1.9824 2.00000
154 -1.9622 2.00000
155 -1.8254 2.00000
156 -1.7736 2.00000
157 -1.6880 2.00000
158 -1.6588 2.00000
159 -1.4550 2.00053
160 -1.2171 2.04442
161 -1.0724 2.02099
162 -0.9860 1.69816
163 -0.8402 0.56701
164 -0.6691 -0.06715
165 0.2935 -0.00000
166 0.6139 -0.00000
167 0.6210 -0.00000
168 0.6841 -0.00000
169 0.6864 -0.00000
170 0.6924 -0.00000
171 0.8689 -0.00000
172 0.8957 -0.00000
173 0.9370 -0.00000
174 0.9754 -0.00000
175 1.0344 -0.00000
176 1.1875 -0.00000
177 1.2034 -0.00000
178 1.3547 -0.00000
179 1.5419 -0.00000
180 1.5660 -0.00000
181 1.6845 -0.00000
182 1.6866 -0.00000
183 2.0495 -0.00000
184 2.0625 -0.00000
185 2.1245 -0.00000
186 2.2012 -0.00000
187 2.2226 -0.00000
188 2.2590 -0.00000
189 2.3880 -0.00000
190 2.4225 -0.00000
191 2.4423 -0.00000
192 2.4715 -0.00000
193 2.4937 -0.00000
194 2.5263 -0.00000
195 2.5335 -0.00000
196 2.7902 -0.00000
197 2.7951 -0.00000
198 2.8590 -0.00000
199 2.9637 -0.00000
200 3.1298 -0.00000
201 3.1485 -0.00000
202 3.1590 -0.00000
203 3.1767 -0.00000
204 3.1836 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2422 2.00000
2 -25.1375 2.00000
3 -24.5748 2.00000
4 -24.5302 2.00000
5 -22.2295 2.00000
6 -21.5604 2.00000
7 -21.5580 2.00000
8 -21.5275 2.00000
9 -21.5248 2.00000
10 -21.4388 2.00000
11 -21.3992 2.00000
12 -21.0051 2.00000
13 -20.8680 2.00000
14 -20.8663 2.00000
15 -20.8298 2.00000
16 -20.8280 2.00000
17 -20.8256 2.00000
18 -20.8113 2.00000
19 -20.7315 2.00000
20 -20.6947 2.00000
21 -20.6162 2.00000
22 -20.5738 2.00000
23 -15.7277 2.00000
24 -11.8487 2.00000
25 -11.8409 2.00000
26 -11.2194 2.00000
27 -11.2067 2.00000
28 -10.9984 2.00000
29 -10.9511 2.00000
30 -10.8452 2.00000
31 -10.8347 2.00000
32 -10.7595 2.00000
33 -10.6369 2.00000
34 -10.5579 2.00000
35 -10.5228 2.00000
36 -10.3686 2.00000
37 -10.3146 2.00000
38 -10.3046 2.00000
39 -10.2521 2.00000
40 -9.7698 2.00000
41 -9.7302 2.00000
42 -9.6882 2.00000
43 -9.5954 2.00000
44 -9.5639 2.00000
45 -9.4571 2.00000
46 -9.4034 2.00000
47 -9.4001 2.00000
48 -9.3489 2.00000
49 -9.3050 2.00000
50 -8.7126 2.00000
51 -8.6839 2.00000
52 -8.6601 2.00000
53 -8.4727 2.00000
54 -8.4694 2.00000
55 -8.3738 2.00000
56 -8.2861 2.00000
57 -8.0656 2.00000
58 -7.9685 2.00000
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60 -7.5555 2.00000
61 -7.5420 2.00000
62 -7.5009 2.00000
63 -7.4547 2.00000
64 -7.3687 2.00000
65 -7.2749 2.00000
66 -7.1449 2.00000
67 -6.9323 2.00000
68 -6.9027 2.00000
69 -6.8548 2.00000
70 -6.8320 2.00000
71 -6.6838 2.00000
72 -6.6425 2.00000
73 -6.5206 2.00000
74 -6.3838 2.00000
75 -6.2861 2.00000
76 -6.0980 2.00000
77 -6.0480 2.00000
78 -5.9952 2.00000
79 -5.9549 2.00000
80 -5.9079 2.00000
81 -5.8888 2.00000
82 -5.8336 2.00000
83 -5.7778 2.00000
84 -5.7026 2.00000
85 -5.6612 2.00000
86 -5.6265 2.00000
87 -5.5305 2.00000
88 -5.4650 2.00000
89 -5.4407 2.00000
90 -5.4175 2.00000
91 -5.3789 2.00000
92 -5.3616 2.00000
93 -5.2884 2.00000
94 -5.2633 2.00000
95 -5.2048 2.00000
96 -5.1609 2.00000
97 -5.0341 2.00000
98 -5.0268 2.00000
99 -4.9894 2.00000
100 -4.9767 2.00000
101 -4.9460 2.00000
102 -4.9162 2.00000
103 -4.8905 2.00000
104 -4.8502 2.00000
105 -4.8227 2.00000
106 -4.7101 2.00000
107 -4.6969 2.00000
108 -4.6630 2.00000
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110 -4.5562 2.00000
111 -4.5196 2.00000
112 -4.4936 2.00000
113 -4.4736 2.00000
114 -4.3664 2.00000
115 -4.3385 2.00000
116 -4.3165 2.00000
117 -4.2943 2.00000
118 -4.2325 2.00000
119 -4.2040 2.00000
120 -4.0952 2.00000
121 -4.0631 2.00000
122 -3.9931 2.00000
123 -3.9844 2.00000
124 -3.9357 2.00000
125 -3.9154 2.00000
126 -3.8583 2.00000
127 -3.8426 2.00000
128 -3.8034 2.00000
129 -3.6989 2.00000
130 -3.6574 2.00000
131 -3.4775 2.00000
132 -3.4231 2.00000
133 -3.3719 2.00000
134 -3.3510 2.00000
135 -3.2703 2.00000
136 -3.2673 2.00000
137 -3.1169 2.00000
138 -3.0999 2.00000
139 -3.0911 2.00000
140 -3.0431 2.00000
141 -2.9170 2.00000
142 -2.8892 2.00000
143 -2.7080 2.00000
144 -2.6470 2.00000
145 -2.5419 2.00000
146 -2.3521 2.00000
147 -2.3428 2.00000
148 -2.3127 2.00000
149 -2.2391 2.00000
150 -2.2192 2.00000
151 -2.1857 2.00000
152 -2.1669 2.00000
153 -2.1196 2.00000
154 -2.0523 2.00000
155 -2.0442 2.00000
156 -1.9442 2.00000
157 -1.9340 2.00000
158 -1.8720 2.00000
159 -1.8582 2.00000
160 -1.7229 2.00000
161 -1.7117 2.00000
162 -1.6847 2.00000
163 -1.0697 2.01601
164 -0.8461 0.61205
165 0.3565 -0.00000
166 0.3738 -0.00000
167 0.8303 -0.00000
168 0.8321 -0.00000
169 1.5332 -0.00000
170 1.5496 -0.00000
171 1.5966 -0.00000
172 1.6047 -0.00000
173 1.6177 -0.00000
174 1.6371 -0.00000
175 1.7661 -0.00000
176 1.7754 -0.00000
177 1.9682 -0.00000
178 1.9838 -0.00000
179 2.1809 -0.00000
180 2.1845 -0.00000
181 2.2348 -0.00000
182 2.2445 -0.00000
183 2.3491 -0.00000
184 2.3559 -0.00000
185 2.3633 -0.00000
186 2.3737 -0.00000
187 2.3920 -0.00000
188 2.4063 -0.00000
189 2.5816 -0.00000
190 2.5946 -0.00000
191 2.6156 -0.00000
192 2.6270 -0.00000
193 2.7845 -0.00000
194 2.8151 -0.00000
195 3.3143 -0.00000
196 3.3202 -0.00000
197 3.4028 -0.00000
198 3.4059 -0.00000
199 3.4790 -0.00000
200 3.4831 -0.00000
201 3.5077 -0.00000
202 3.5105 -0.00000
203 3.6037 -0.00000
204 3.6553 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2434 2.00000
2 -25.1365 2.00000
3 -24.5751 2.00000
4 -24.5304 2.00000
5 -22.2298 2.00000
6 -21.7001 2.00000
7 -21.6916 2.00000
8 -21.5933 2.00000
9 -21.1864 2.00000
10 -21.1860 2.00000
11 -21.1838 2.00000
12 -21.1803 2.00000
13 -21.0139 2.00000
14 -21.0053 2.00000
15 -20.9927 2.00000
16 -20.8563 2.00000
17 -20.7751 2.00000
18 -20.7400 2.00000
19 -20.7257 2.00000
20 -20.7069 2.00000
21 -20.6877 2.00000
22 -20.4382 2.00000
23 -15.7282 2.00000
24 -12.1258 2.00000
25 -12.0972 2.00000
26 -11.4854 2.00000
27 -11.4414 2.00000
28 -10.8517 2.00000
29 -10.7801 2.00000
30 -10.4901 2.00000
31 -10.3822 2.00000
32 -10.3480 2.00000
33 -10.3431 2.00000
34 -10.2805 2.00000
35 -10.1932 2.00000
36 -10.1735 2.00000
37 -10.1587 2.00000
38 -10.1396 2.00000
39 -10.1066 2.00000
40 -10.0756 2.00000
41 -10.0558 2.00000
42 -9.7612 2.00000
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44 -9.6614 2.00000
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50 -8.8548 2.00000
51 -8.8058 2.00000
52 -8.7901 2.00000
53 -8.7498 2.00000
54 -8.3716 2.00000
55 -8.2782 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 ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28794.36313-34242.71610 28241.20194 76.38857 -33.11307 -63.19740
Hartree 33201.30635-27951.82060 32218.94229 49.56588 -22.89285 -47.87841
E(xc) -1328.01516 -1329.43208 -1327.48018 0.00338 0.12552 -0.20197
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Kinetic 4565.18391 4532.85197 4517.05922 0.40227 12.35004 1.13445
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Total -3.7188133 -17.6845331 -19.4075162 -2.2601252 2.6775750 -1.6977916
in kB -2.8328328 -13.4713203 -14.7838151 -1.7216666 2.0396620 -1.2933050
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.649E+01 0.162E-04 -.312E-03 -.285E-03
-.319E+01 -.431E+03 0.128E+02 0.261E+02 0.451E+03 -.192E+02 -.229E+02 -.207E+02 0.641E+01 0.632E-04 0.270E-03 0.176E-03
-.263E+02 -.351E+03 -.793E+02 0.599E+02 0.357E+03 0.704E+02 -.336E+02 -.551E+01 0.894E+01 -.148E-03 0.446E-03 -.464E-03
0.263E+02 0.624E+03 0.504E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.639E+01 0.303E-04 -.350E-03 0.236E-03
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.564E+02 0.237E+02 0.206E+02 -.599E+01 0.227E-04 0.367E-03 0.313E-03
0.373E+02 -.304E+03 0.434E+02 -.626E+02 0.303E+03 -.196E+02 0.253E+02 0.153E+01 -.238E+02 -.104E-03 0.851E-03 -.374E-03
-.478E+02 -.440E+03 -.204E+02 0.699E+02 0.461E+03 0.264E+02 -.220E+02 -.213E+02 -.598E+01 -.816E-04 0.431E-03 0.750E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.621E+01 -.678E-05 0.402E-03 -.268E-03
0.262E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.238E+02 0.210E+02 -.646E+01 0.444E-05 -.324E-03 -.278E-03
-.445E+02 -.451E+03 0.726E+01 0.668E+02 0.472E+03 -.136E+02 -.223E+02 -.212E+02 0.631E+01 -.130E-03 0.196E-03 0.151E-03
0.276E+01 -.201E+03 -.165E+02 -.428E+01 0.196E+03 0.116E+00 0.142E+01 0.479E+01 0.163E+02 0.886E-05 0.488E-03 -.415E-03
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 0.108E-04 -.324E-03 0.237E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.602E+01 0.126E-04 0.349E-03 0.303E-03
0.400E+02 -.849E+02 0.314E+02 -.451E+02 0.858E+02 -.359E+02 0.509E+01 -.874E+00 0.448E+01 0.890E-04 0.288E-04 0.188E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.839E+00 -.467E+01 0.242E-04 0.736E-04 0.704E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.884E+00 0.470E+01 0.499E-04 -.646E-04 -.542E-04
0.422E+02 -.861E+02 -.280E+02 -.473E+02 0.873E+02 0.324E+02 0.516E+01 -.113E+01 -.440E+01 -.378E-04 0.453E-04 0.126E-03
0.483E+02 -.115E+03 -.919E+01 -.544E+02 0.121E+03 0.776E+01 0.607E+01 -.526E+01 0.145E+01 0.807E-05 0.899E-04 -.120E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.873E+00 -.470E+01 0.728E-04 -.647E-04 0.670E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.466E+01 0.381E-04 0.678E-04 -.387E-05
-.318E+02 -.122E+03 0.276E+02 0.369E+02 0.128E+03 -.282E+02 -.508E+01 -.620E+01 0.638E+00 -.112E-04 0.105E-03 -.785E-05
0.375E+02 -.825E+02 0.296E+02 -.426E+02 0.835E+02 -.339E+02 0.513E+01 -.953E+00 0.435E+01 0.522E-04 0.595E-04 0.154E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.869E+00 -.467E+01 0.390E-04 0.654E-04 0.166E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.475E-04 -.652E-04 -.550E-04
0.351E+02 -.851E+02 -.327E+02 -.402E+02 0.861E+02 0.371E+02 0.506E+01 -.971E+00 -.442E+01 -.548E-04 0.494E-04 0.105E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.870E+00 -.470E+01 0.715E-04 -.696E-04 0.644E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.856E+00 0.466E+01 0.466E-04 0.666E-04 -.177E-04
0.868E+01 -.439E+02 -.466E+01 -.728E+01 0.343E+02 0.229E+01 -.123E+01 0.850E+01 0.199E+01 0.134E-03 0.163E-04 -.249E-03
0.217E+02 -.474E+03 -.335E+02 -.256E+02 0.485E+03 0.369E+02 0.433E+01 -.110E+02 -.395E+01 0.415E-03 0.112E-02 -.995E-03
-.216E+03 -.754E+03 -.750E+02 0.258E+03 0.768E+03 0.686E+02 -.425E+02 -.144E+02 0.634E+01 -.614E-04 0.802E-03 -.123E-02
-.520E+01 -.759E+03 0.352E+03 0.115E+02 0.778E+03 -.398E+03 -.615E+01 -.193E+02 0.450E+02 0.518E-03 0.484E-03 0.126E-02
0.507E+02 -.780E+03 -.333E+03 -.613E+02 0.796E+03 0.376E+03 0.104E+02 -.166E+02 -.438E+02 -.107E-05 0.248E-03 -.882E-03
0.201E+03 -.744E+03 0.383E+02 -.241E+03 0.756E+03 -.304E+02 0.403E+02 -.116E+02 -.769E+01 -.171E-03 0.808E-03 -.977E-04
0.935E+02 -.868E+03 -.128E+03 -.998E+02 0.921E+03 0.139E+03 0.535E+01 -.501E+02 -.894E+01 0.838E-03 -.162E-02 -.160E-02
-.176E+03 -.832E+03 0.227E+03 0.179E+03 0.840E+03 -.231E+03 -.374E+01 -.934E+01 0.449E+01 0.443E-05 -.475E-03 0.271E-03
-----------------------------------------------------------------------------------------------
-.774E+02 0.533E+02 0.213E+02 0.313E-12 0.352E-11 0.114E-12 0.774E+02 -.532E+02 -.213E+02 0.222E-02 0.988E-02 -.343E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50161 7.77823 0.68284 -0.006075 0.030479 0.005946
6.50334 9.75783 4.82208 -0.004733 -0.008286 -0.013265
0.75422 7.77590 2.09360 -0.003976 0.015561 -0.003055
0.75525 9.70827 3.44664 -0.021546 -0.006285 0.004313
6.56222 13.70335 4.73375 -0.027641 -0.036831 -0.013274
0.78602 13.60869 3.32459 0.097653 0.022351 0.088980
6.51516 11.62452 0.69602 -0.014166 -0.055867 0.012572
6.47691 5.80695 4.79234 -0.000267 -0.004814 -0.005687
0.76041 11.61141 2.08869 0.018170 -0.037011 -0.009164
0.72849 5.78793 3.40245 0.004483 0.000479 0.007365
2.59474 16.66033 5.65060 -0.100826 0.300491 -0.232710
6.50501 7.79219 6.11791 0.001628 0.013929 0.007083
6.50845 9.72200 10.17606 -0.005816 -0.034013 -0.009605
0.75907 7.80765 7.51954 -0.006537 -0.018886 -0.024641
0.76171 9.78842 8.80008 -0.010425 -0.030950 0.030407
6.52346 13.62224 10.28552 -0.044118 0.033263 -0.021662
0.77921 13.71537 8.93729 0.040636 0.024980 -0.074036
6.51391 11.75265 6.10125 -0.009818 -0.003632 -0.023027
6.47622 5.78540 10.21558 -0.000714 0.012140 -0.003979
0.75979 11.78125 7.51266 -0.019035 0.039607 0.063164
0.72990 5.80995 8.82917 0.000801 -0.007198 0.010355
2.66873 7.77474 0.68242 0.006904 0.010347 0.014417
2.67204 9.76313 4.82068 0.006752 -0.048549 -0.069190
4.58431 7.77722 2.09365 0.003443 0.023395 -0.004384
4.58870 9.71245 3.44486 0.024900 -0.010845 0.001112
2.70898 13.67378 4.70276 0.036235 -0.143249 -0.062051
4.65220 13.62860 3.34038 -0.106455 0.055656 0.065291
2.68573 11.60041 0.72352 0.015042 -0.000175 -0.003432
2.64481 5.80601 4.79085 0.003874 -0.010663 -0.013660
4.61189 11.62198 2.09447 -0.024221 -0.009075 0.038676
4.56073 5.78883 3.40304 0.004776 0.009687 0.001696
2.67180 7.79584 6.11203 -0.004312 -0.024363 0.028954
2.67484 9.71460 10.17898 0.006149 0.001021 0.006220
4.58634 7.79907 7.51598 0.008208 -0.007715 -0.019636
4.59017 9.77323 8.80141 0.014596 -0.020875 0.042405
2.68460 13.59130 10.32129 0.011732 0.051686 -0.076196
4.58530 13.67591 8.93005 -0.046695 0.007457 -0.019938
2.67265 11.74307 6.10693 0.013997 0.110421 -0.036679
2.64430 5.78444 10.21676 0.003668 -0.005438 -0.005828
4.59203 11.75593 7.50340 0.032894 0.066002 0.042369
4.55984 5.80624 8.82888 0.000438 -0.012054 0.014037
4.62450 16.70952 7.99927 0.337385 0.281116 0.152638
2.69311 15.02413 5.64106 0.155907 -0.017808 -0.039264
0.85100 14.93582 2.29575 -0.022994 -0.011769 -0.003607
2.56045 4.50803 5.86483 -0.005926 0.006947 0.003623
0.64211 4.47964 2.34059 0.000978 0.005474 0.004245
2.77996 14.91323 0.51524 0.000439 -0.003871 0.021057
0.95258 15.15876 8.14956 -0.055360 0.014058 0.029898
2.55904 4.47969 0.44529 -0.002023 -0.000938 -0.003382
0.64493 4.52142 7.74394 -0.004968 0.004797 -0.000106
6.55037 15.03122 5.71388 -0.008978 0.056489 0.009600
4.70813 14.94160 2.29397 0.010608 -0.018652 0.007248
6.39077 4.51003 5.86749 -0.000555 0.001284 -0.001704
4.47595 4.48134 2.34020 0.000346 0.006335 0.006322
6.60293 14.94244 0.48554 0.010451 0.000155 0.002927
4.55594 15.07222 8.05529 -0.095277 0.000081 -0.094475
6.39081 4.48059 0.44437 0.002843 0.011171 -0.007713
4.47596 4.51587 7.74585 -0.003520 0.003923 0.001037
0.08628 15.02876 1.64170 -0.012200 0.042068 -0.015826
7.15123 4.42355 6.51885 0.006620 -0.002829 0.003810
1.40063 4.38756 1.68924 0.004773 -0.000900 0.000629
2.00880 15.04223 1.15419 0.010863 -0.001607 -0.003109
0.20244 15.76632 7.98807 -0.000525 -0.036989 0.018938
7.14942 4.38987 1.09613 0.000912 -0.001614 -0.000645
1.40613 4.42934 7.09416 0.006998 0.001965 -0.000387
7.18725 15.77149 5.61069 -0.033295 -0.025405 -0.019880
3.93069 15.04581 1.65401 0.016054 -0.003545 0.023928
3.32047 4.41756 6.51589 0.006426 0.005332 0.001939
5.23416 4.39119 1.68808 0.001505 -0.003740 0.001050
5.83587 15.04997 1.13676 -0.002573 0.014961 0.005655
3.31755 4.38959 1.09699 0.003412 -0.002039 -0.000038
5.23687 4.42683 7.09506 0.005302 -0.000279 0.000849
3.32205 18.94075 7.11193 0.168122 -1.170285 -0.373094
3.60920 17.37260 6.80527 0.379309 -0.164237 -0.515313
6.17292 17.08477 7.80123 0.008203 -0.034131 -0.034614
2.77809 17.20083 4.17167 0.159887 -0.108921 -0.190593
4.27491 17.21923 9.47814 -0.077549 -0.017428 -0.298807
1.02296 16.93048 5.91957 -0.042235 0.102589 0.159226
3.19533 19.83624 7.31453 -0.900446 2.394801 1.230292
4.50326 18.80870 5.63946 0.071478 -1.618737 0.177381
-----------------------------------------------------------------------------------
total drift: 0.008733 0.032876 -0.036289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3722663593 eV
energy without entropy= -444.3546374370 energy(sigma->0) = -444.36639005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.922 0.056 1.703
2 0.723 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.795
6 0.710 0.927 0.153 1.790
7 0.726 0.939 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.482 2.060
12 0.725 0.925 0.057 1.707
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.153 1.790
17 0.705 0.923 0.165 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.916 0.055 1.698
21 0.706 0.915 0.149 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.705 0.914 0.168 1.787
27 0.711 0.919 0.151 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.153 1.792
37 0.704 0.915 0.167 1.785
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.944 0.477 2.044
43 1.238 2.971 0.005 4.214
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.009 0.001 0.158
74 1.001 2.073 0.007 3.081
75 1.473 3.753 0.005 5.230
76 1.475 3.751 0.006 5.232
77 1.475 3.746 0.006 5.226
78 1.472 3.756 0.005 5.233
79 1.470 3.777 0.008 5.255
80 1.498 3.570 0.001 5.069
--------------------------------------------------
tot 61.84 110.38 5.01 177.23
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 790.790
User time (sec): 788.810
System time (sec): 1.980
Elapsed time (sec): 790.885
Maximum memory used (kb): 1593560.
Average memory used (kb): N/A
Minor page faults: 191932
Major page faults: 0
Voluntary context switches: 8310