iterations/neb0_image09_iter7_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 09:26:50
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.655 0.520- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41
17 0.105 0.543 0.820- 48 1.59 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.63 6 2.36 38 2.37 27 2.37
27 0.606 0.544 0.314- 52 1.68 26 2.37 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.593 0.663 0.741- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.318 0.589 0.531- 26 1.63 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.603 0.781- 63 1.01 17 1.59
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.148- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.109 0.627 0.706- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.955 0.622 0.537- 51 0.99
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 0.98
74 0.454 0.688 0.636- 42 1.68 11 1.72
75 0.790 0.681 0.722- 42 1.59
76 0.273 0.683 0.396- 11 1.61
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.74
79 0.437 0.790 0.662- 73 0.98
80 0.547 0.658 0.453- 11 1.71
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)
0.849595660 0.308103750 0.062249630
0.850316060 0.385400430 0.444201320
0.099530040 0.307762610 0.192302060
0.099812970 0.383667390 0.317597350
0.860688090 0.543227270 0.439916220
0.102980650 0.537741390 0.304367050
0.846705220 0.459290540 0.066796110
0.845996020 0.230168590 0.442262690
0.099268410 0.458695940 0.191839960
0.095713050 0.229365990 0.313590430
0.345672370 0.655480580 0.519945310
0.850378120 0.308404900 0.565140150
0.849443050 0.384889000 0.938918390
0.099911770 0.309818360 0.694945570
0.100848130 0.388547370 0.813239750
0.852986930 0.537772260 0.950812290
0.104549270 0.543063200 0.820383600
0.851625030 0.464518500 0.560002690
0.845977260 0.229404380 0.942474140
0.101519100 0.466727380 0.690217130
0.096177150 0.230660100 0.814920020
0.349723310 0.308145970 0.062423120
0.350437070 0.384639580 0.443368590
0.599757510 0.308384820 0.192353270
0.600829320 0.384415230 0.317821690
0.348843990 0.539902950 0.436002730
0.606306040 0.543545890 0.314342960
0.354734270 0.459014910 0.069266890
0.345503360 0.229753590 0.442149280
0.602347620 0.462126090 0.201057240
0.595798250 0.229948240 0.313885630
0.349074420 0.307885170 0.564867000
0.351734050 0.385044850 0.939588170
0.599571840 0.308858030 0.693514210
0.600485190 0.387025920 0.811833020
0.354613830 0.537243060 0.953741550
0.601090700 0.541775610 0.818314940
0.351536790 0.463074030 0.560370310
0.346198250 0.229443620 0.942668310
0.601600710 0.465136900 0.690311150
0.596000880 0.230155190 0.814605480
0.592583710 0.662805520 0.741346470
0.318058890 0.589119170 0.531162590
0.113203820 0.589678800 0.208204410
0.334866970 0.178116090 0.540185860
0.084591750 0.177599780 0.215946320
0.363693730 0.589702160 0.046758870
0.109413450 0.603498730 0.781060780
0.334938690 0.177952810 0.041039630
0.085131410 0.180153350 0.713810710
0.874898370 0.591008880 0.541112310
0.618270380 0.591313320 0.207743480
0.834588490 0.178681100 0.540694360
0.585069430 0.178287540 0.215910810
0.861992600 0.590347970 0.043587940
0.595618640 0.597261180 0.742757330
0.834913230 0.177918950 0.040858510
0.584790670 0.179376140 0.714262180
0.013186530 0.594477450 0.148498150
0.933731790 0.175404820 0.600895640
0.183555010 0.174051870 0.155811390
0.263469010 0.594250320 0.107151390
0.108771510 0.627369060 0.706360680
0.933878340 0.174267560 0.100988900
0.184610690 0.176268040 0.654031580
0.954520150 0.621594310 0.537130950
0.515522390 0.595906350 0.150274570
0.433798460 0.174776440 0.600500030
0.684059940 0.174633980 0.155817340
0.763311830 0.594370910 0.105759450
0.433946070 0.174431780 0.101164490
0.684093230 0.175837590 0.654222940
0.441553650 0.752440320 0.646616120
0.454418720 0.687856130 0.636344920
0.789533370 0.680926350 0.721952790
0.273171220 0.682725340 0.395590920
0.539675190 0.680195730 0.877862810
0.141067390 0.662803650 0.587380930
0.436888280 0.790349910 0.662160500
0.546773940 0.658445330 0.452684880
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)
0.84959566 0.30810375 0.06224963
0.85031606 0.38540043 0.44420132
0.09953004 0.30776261 0.19230206
0.09981297 0.38366739 0.31759735
0.86068809 0.54322727 0.43991622
0.10298065 0.53774139 0.30436705
0.84670522 0.45929054 0.06679611
0.84599602 0.23016859 0.44226269
0.09926841 0.45869594 0.19183996
0.09571305 0.22936599 0.31359043
0.34567237 0.65548058 0.51994531
0.85037812 0.30840490 0.56514015
0.84944305 0.38488900 0.93891839
0.09991177 0.30981836 0.69494557
0.10084813 0.38854737 0.81323975
0.85298693 0.53777226 0.95081229
0.10454927 0.54306320 0.82038360
0.85162503 0.46451850 0.56000269
0.84597726 0.22940438 0.94247414
0.10151910 0.46672738 0.69021713
0.09617715 0.23066010 0.81492002
0.34972331 0.30814597 0.06242312
0.35043707 0.38463958 0.44336859
0.59975751 0.30838482 0.19235327
0.60082932 0.38441523 0.31782169
0.34884399 0.53990295 0.43600273
0.60630604 0.54354589 0.31434296
0.35473427 0.45901491 0.06926689
0.34550336 0.22975359 0.44214928
0.60234762 0.46212609 0.20105724
0.59579825 0.22994824 0.31388563
0.34907442 0.30788517 0.56486700
0.35173405 0.38504485 0.93958817
0.59957184 0.30885803 0.69351421
0.60048519 0.38702592 0.81183302
0.35461383 0.53724306 0.95374155
0.60109070 0.54177561 0.81831494
0.35153679 0.46307403 0.56037031
0.34619825 0.22944362 0.94266831
0.60160071 0.46513690 0.69031115
0.59600088 0.23015519 0.81460548
0.59258371 0.66280552 0.74134647
0.31805889 0.58911917 0.53116259
0.11320382 0.58967880 0.20820441
0.33486697 0.17811609 0.54018586
0.08459175 0.17759978 0.21594632
0.36369373 0.58970216 0.04675887
0.10941345 0.60349873 0.78106078
0.33493869 0.17795281 0.04103963
0.08513141 0.18015335 0.71381071
0.87489837 0.59100888 0.54111231
0.61827038 0.59131332 0.20774348
0.83458849 0.17868110 0.54069436
0.58506943 0.17828754 0.21591081
0.86199260 0.59034797 0.04358794
0.59561864 0.59726118 0.74275733
0.83491323 0.17791895 0.04085851
0.58479067 0.17937614 0.71426218
0.01318653 0.59447745 0.14849815
0.93373179 0.17540482 0.60089564
0.18355501 0.17405187 0.15581139
0.26346901 0.59425032 0.10715139
0.10877151 0.62736906 0.70636068
0.93387834 0.17426756 0.10098890
0.18461069 0.17626804 0.65403158
0.95452015 0.62159431 0.53713095
0.51552239 0.59590635 0.15027457
0.43379846 0.17477644 0.60050003
0.68405994 0.17463398 0.15581734
0.76331183 0.59437091 0.10575945
0.43394607 0.17443178 0.10116449
0.68409323 0.17583759 0.65422294
0.44155365 0.75244032 0.64661612
0.45441872 0.68785613 0.63634492
0.78953337 0.68092635 0.72195279
0.27317122 0.68272534 0.39559092
0.53967519 0.68019573 0.87786281
0.14106739 0.66280365 0.58738093
0.43688828 0.79034991 0.66216050
0.54677394 0.65844533 0.45268488
position of ions in cartesian coordinates (Angst):
6.51053650 7.80309719 0.67461543
6.51605700 9.76072837 4.81392520
0.76270865 7.79445741 2.08402742
0.76487677 9.71683705 3.44188506
6.59553890 13.75788249 4.76748645
0.78915102 13.61894599 3.29850486
6.48838677 11.63208407 0.72388681
6.48295210 5.82929574 4.79291576
0.76070375 11.61702512 2.07901952
0.73345867 5.80896894 3.39846102
2.64892194 16.60083227 5.63478251
6.51653257 7.81072418 6.12457074
6.50936704 9.74777579 10.17530271
0.76563388 7.84652175 7.53130583
0.77280931 9.84042840 8.81329061
6.53652414 13.61972781 10.30420000
0.80117151 13.75372722 8.89071037
6.52608777 11.76448843 6.06889475
6.48280834 5.80994121 10.21383730
0.77795102 11.82043097 7.48006249
0.73701512 5.84174382 8.83150014
2.67996470 7.80416647 0.67649558
2.68543431 9.74145893 4.80490069
4.59600177 7.81021563 2.08458240
4.60421516 9.73577700 3.44431629
2.67322638 13.67369009 4.72507495
4.64618382 13.76595192 3.40661639
2.71836418 11.62510341 0.75066330
2.64762680 5.81878537 4.79168671
4.61585005 11.70389778 2.17890958
4.56566157 5.82371512 3.40166018
2.67499219 7.79756139 6.12161054
2.69537320 9.75172288 10.18256129
4.59457897 7.82220024 7.51579381
4.60157806 9.80189586 8.79804551
2.71744124 13.60632519 10.33594515
4.60621814 13.72111745 8.86829177
2.69386158 11.72790550 6.07287875
2.65295181 5.81093501 10.21594157
4.61012640 11.78015016 7.48108141
4.56721434 5.82895637 8.82809138
4.54102823 16.78634516 8.03416445
2.43731708 14.92014992 5.75634709
0.86749219 14.93432322 2.25636532
2.56611908 4.51100372 5.85413461
0.64823504 4.49792755 2.34026642
2.78702142 14.93491484 0.50673803
0.83844621 15.28432954 8.46455875
2.56666868 4.50686846 0.44475714
0.65237051 4.56259977 7.73575226
6.70443370 14.96800910 5.86417479
4.73786775 14.97571940 2.25137011
6.39553506 4.52531327 5.85964536
4.48344555 4.51534590 2.33988158
6.60553549 14.95127076 0.47237384
4.56428520 15.12635610 8.04945430
6.39802357 4.50601091 0.44279430
4.48130938 4.54291600 7.74064495
0.10104970 15.05585479 1.60931306
7.15528008 4.44233755 6.51206228
1.40660040 4.40807247 1.68856854
2.01898937 15.05010245 1.16122747
0.83352696 15.88887429 7.65501434
7.15640311 4.41353508 1.09444297
1.41469018 4.46419963 7.08791028
7.31458336 15.74262181 5.82102776
3.95049963 15.09204340 1.62856459
3.32424098 4.42642307 6.50777496
5.24201973 4.42281510 1.68863303
5.84933488 15.05315654 1.14614266
3.32537213 4.41769415 1.09634588
5.24227483 4.45329797 7.08998410
3.38366978 19.05645403 7.00754701
3.48225609 17.42078192 6.89623535
6.05027317 17.24527693 7.82399009
2.09333838 17.29083851 4.28712165
4.13558495 17.22677310 9.51362752
1.08101352 16.78629780 6.36559986
3.34791858 20.01655989 7.17600550
4.18998338 16.67591812 4.90586374
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2361
Maximum index for augmentation-charges 4215 (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) : 0.2099615E+04 (-0.1161291E+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 = 24271.57274882
-Hartree energ DENC = -38443.09840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46554635
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00544082
eigenvalues EBANDS = -539.41814626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.61453788 eV
energy without entropy = 2099.60909706 energy(sigma->0) = 2099.61272427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241485E+04 (-0.2151840E+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 = 24271.57274882
-Hartree energ DENC = -38443.09840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46554635
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01992832
eigenvalues EBANDS = -2780.91757482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.87040319 eV
energy without entropy = -141.89033151 energy(sigma->0) = -141.87704596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3242596E+03 (-0.3208456E+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 = 24271.57274882
-Hartree energ DENC = -38443.09840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46554635
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01498652
eigenvalues EBANDS = -3105.14223101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.12997422 eV
energy without entropy = -466.11498770 energy(sigma->0) = -466.12497871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1284782E+02 (-0.1279944E+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 = 24271.57274882
-Hartree energ DENC = -38443.09840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46554635
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01522897
eigenvalues EBANDS = -3117.98981098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97779663 eV
energy without entropy = -478.96256766 energy(sigma->0) = -478.97272031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4490538E+00 (-0.4488204E+00)
number of electron 325.9999956 magnetization
augmentation part 12.2115706 magnetization
Broyden mixing:
rms(total) = 0.42841E+01 rms(broyden)= 0.42808E+01
rms(prec ) = 0.44678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38443.09840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46554635
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01523460
eigenvalues EBANDS = -3118.43885912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42685040 eV
energy without entropy = -479.41161580 energy(sigma->0) = -479.42177220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3214390E+02 (-0.1433738E+02)
number of electron 325.9999977 magnetization
augmentation part 9.4423400 magnetization
Broyden mixing:
rms(total) = 0.27071E+01 rms(broyden)= 0.27051E+01
rms(prec ) = 0.27660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38848.46812731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71478459
PAW double counting = 19932.82341752 -19263.87458721
entropy T*S EENTRO = 0.00735907
eigenvalues EBANDS = -2700.94042443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28295474 eV
energy without entropy = -447.29031382 energy(sigma->0) = -447.28540777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1280340E+01 (-0.6586454E+01)
number of electron 325.9999981 magnetization
augmentation part 9.1248276 magnetization
Broyden mixing:
rms(total) = 0.13556E+01 rms(broyden)= 0.13538E+01
rms(prec ) = 0.14227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
1.2118 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38901.82224636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72742506
PAW double counting = 26957.02005387 -26288.09807594
entropy T*S EENTRO = -0.00935590
eigenvalues EBANDS = -2652.83571843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.56329468 eV
energy without entropy = -448.55393878 energy(sigma->0) = -448.56017605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.2080135E+01 (-0.7620407E+00)
number of electron 325.9999979 magnetization
augmentation part 9.0161019 magnetization
Broyden mixing:
rms(total) = 0.99329E+00 rms(broyden)= 0.99076E+00
rms(prec ) = 0.10728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.3019 1.2724 0.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38911.68592617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.38279065
PAW double counting = 30978.01154537 -30308.72724126
entropy T*S EENTRO = 0.02146560
eigenvalues EBANDS = -2643.94041716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.48315994 eV
energy without entropy = -446.50462554 energy(sigma->0) = -446.49031514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2741329E+00 (-0.2070359E+01)
number of electron 325.9999979 magnetization
augmentation part 9.4293146 magnetization
Broyden mixing:
rms(total) = 0.55440E+00 rms(broyden)= 0.55016E+00
rms(prec ) = 0.63874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.2483 0.9694 0.9694 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38927.52886375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65260718
PAW double counting = 33044.82041895 -32375.33858724
entropy T*S EENTRO = -0.00843496
eigenvalues EBANDS = -2629.80905606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75729287 eV
energy without entropy = -446.74885790 energy(sigma->0) = -446.75448121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9425166E+00 (-0.9387376E-01)
number of electron 325.9999977 magnetization
augmentation part 9.2076137 magnetization
Broyden mixing:
rms(total) = 0.29471E+00 rms(broyden)= 0.29183E+00
rms(prec ) = 0.32458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.3017 1.0649 1.0649 0.8371 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.86858717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78301378
PAW double counting = 35197.03302694 -34527.81303379
entropy T*S EENTRO = -0.04495671
eigenvalues EBANDS = -2600.35886232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81477625 eV
energy without entropy = -445.76981954 energy(sigma->0) = -445.79979068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2342721E-01 (-0.1467934E+00)
number of electron 325.9999980 magnetization
augmentation part 9.3045993 magnetization
Broyden mixing:
rms(total) = 0.28370E+00 rms(broyden)= 0.28155E+00
rms(prec ) = 0.33170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.2635 1.4899 0.9552 0.9552 0.5111 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38962.96620585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18284709
PAW double counting = 35238.03628141 -34568.77377501
entropy T*S EENTRO = -0.03996161
eigenvalues EBANDS = -2596.73201252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83820346 eV
energy without entropy = -445.79824185 energy(sigma->0) = -445.82488293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1305903E-01 (-0.1280222E+00)
number of electron 325.9999978 magnetization
augmentation part 9.1449869 magnetization
Broyden mixing:
rms(total) = 0.27392E+00 rms(broyden)= 0.27150E+00
rms(prec ) = 0.30734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.2926 2.2926 0.9331 0.9331 0.9298 0.4968 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38961.60776483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30109043
PAW double counting = 35152.87971767 -34483.57469088
entropy T*S EENTRO = -0.04790031
eigenvalues EBANDS = -2598.23021954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82514444 eV
energy without entropy = -445.77724413 energy(sigma->0) = -445.80917767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2700335E-01 (-0.1303382E+00)
number of electron 325.9999979 magnetization
augmentation part 9.3201871 magnetization
Broyden mixing:
rms(total) = 0.32745E+00 rms(broyden)= 0.32524E+00
rms(prec ) = 0.37755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
2.4161 2.4161 0.9274 0.9274 0.7848 0.7848 0.4439 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38960.25925700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13458379
PAW double counting = 34870.84174786 -34201.40907501
entropy T*S EENTRO = -0.03476102
eigenvalues EBANDS = -2599.58000944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85214778 eV
energy without entropy = -445.81738677 energy(sigma->0) = -445.84056078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7101186E-01 (-0.3757011E-01)
number of electron 325.9999978 magnetization
augmentation part 9.2305167 magnetization
Broyden mixing:
rms(total) = 0.32054E-01 rms(broyden)= 0.25817E-01
rms(prec ) = 0.31483E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.5457 2.5457 1.0801 0.9491 0.9491 0.7383 0.7383 0.4311 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38959.44569595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21417497
PAW double counting = 34831.03155165 -34161.59608789
entropy T*S EENTRO = -0.06902243
eigenvalues EBANDS = -2600.37067930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78113592 eV
energy without entropy = -445.71211349 energy(sigma->0) = -445.75812845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1212141E-01 (-0.2973935E-02)
number of electron 325.9999978 magnetization
augmentation part 9.2116023 magnetization
Broyden mixing:
rms(total) = 0.89892E-01 rms(broyden)= 0.89276E-01
rms(prec ) = 0.10252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.6025 2.6025 1.2510 0.9081 0.9081 0.7300 0.7300 0.5609 0.4636 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38959.13749806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24305932
PAW double counting = 34797.24138357 -34127.78913693
entropy T*S EENTRO = -0.06968070
eigenvalues EBANDS = -2600.73600755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79325733 eV
energy without entropy = -445.72357663 energy(sigma->0) = -445.77003043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2863457E-02 (-0.6348501E-03)
number of electron 325.9999978 magnetization
augmentation part 9.2251605 magnetization
Broyden mixing:
rms(total) = 0.39581E-01 rms(broyden)= 0.39533E-01
rms(prec ) = 0.45411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.8244 2.4041 1.4675 0.9852 0.9852 0.9228 0.6611 0.6611 0.5815 0.4311
0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38959.21215697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26512892
PAW double counting = 34774.61297275 -34105.15503081
entropy T*S EENTRO = -0.07182759
eigenvalues EBANDS = -2600.68410318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79039387 eV
energy without entropy = -445.71856628 energy(sigma->0) = -445.76645134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1394685E-02 (-0.1711192E-03)
number of electron 325.9999978 magnetization
augmentation part 9.2274607 magnetization
Broyden mixing:
rms(total) = 0.24529E-01 rms(broyden)= 0.24492E-01
rms(prec ) = 0.28671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.9071 2.2759 2.2759 0.9483 0.9483 0.8012 0.8012 0.8172 0.6224 0.6224
0.4413 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38959.29662942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29330016
PAW double counting = 34769.84923350 -34100.39176082
entropy T*S EENTRO = -0.07227691
eigenvalues EBANDS = -2600.62827810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79178856 eV
energy without entropy = -445.71951165 energy(sigma->0) = -445.76769625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2965369E-02 (-0.3550722E-03)
number of electron 325.9999978 magnetization
augmentation part 9.2403661 magnetization
Broyden mixing:
rms(total) = 0.27931E-01 rms(broyden)= 0.27604E-01
rms(prec ) = 0.32500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
3.2033 2.3455 2.3455 0.9127 0.9127 1.0618 0.8405 0.8405 0.9009 0.6161
0.6161 0.4413 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38959.30029795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30857702
PAW double counting = 34767.34831879 -34097.89617254
entropy T*S EENTRO = -0.07357469
eigenvalues EBANDS = -2600.63622758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79475393 eV
energy without entropy = -445.72117924 energy(sigma->0) = -445.77022903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1565011E-02 (-0.1115058E-03)
number of electron 325.9999978 magnetization
augmentation part 9.2350343 magnetization
Broyden mixing:
rms(total) = 0.69013E-02 rms(broyden)= 0.68349E-02
rms(prec ) = 0.85609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
3.2837 2.4636 2.4636 1.1654 1.1654 0.9617 0.9617 0.8019 0.8019 0.7602
0.6419 0.6419 0.4417 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.80454031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30169052
PAW double counting = 34753.49907015 -34084.04578236
entropy T*S EENTRO = -0.07343051
eigenvalues EBANDS = -2601.12794945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79631894 eV
energy without entropy = -445.72288843 energy(sigma->0) = -445.77184210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2060171E-02 (-0.7895399E-04)
number of electron 325.9999978 magnetization
augmentation part 9.2354164 magnetization
Broyden mixing:
rms(total) = 0.36456E-02 rms(broyden)= 0.35720E-02
rms(prec ) = 0.41866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
3.9827 2.3699 2.3699 1.8081 0.9454 0.9454 1.0094 1.0094 0.8209 0.8209
0.7281 0.6390 0.6390 0.4414 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.32353114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29044850
PAW double counting = 34754.06246448 -34084.60915651
entropy T*S EENTRO = -0.07294563
eigenvalues EBANDS = -2601.60028182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79837911 eV
energy without entropy = -445.72543348 energy(sigma->0) = -445.77406390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1020024E-02 (-0.2018169E-04)
number of electron 325.9999978 magnetization
augmentation part 9.2330199 magnetization
Broyden mixing:
rms(total) = 0.70019E-02 rms(broyden)= 0.69716E-02
rms(prec ) = 0.79959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
4.3945 2.4466 2.4466 2.4315 1.0903 1.0903 1.0743 1.0743 0.8131 0.8131
0.6530 0.6530 0.7158 0.7158 0.4416 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.25706393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29892041
PAW double counting = 34755.83974449 -34086.38734488
entropy T*S EENTRO = -0.07282894
eigenvalues EBANDS = -2601.67544930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79939913 eV
energy without entropy = -445.72657019 energy(sigma->0) = -445.77512282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5886040E-03 (-0.1586867E-04)
number of electron 325.9999978 magnetization
augmentation part 9.2332690 magnetization
Broyden mixing:
rms(total) = 0.25330E-02 rms(broyden)= 0.25233E-02
rms(prec ) = 0.29549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
5.4166 3.1330 2.3229 2.1175 0.9851 0.9851 0.8648 0.8648 0.9874 0.9874
0.9714 0.9714 0.3064 0.4415 0.6487 0.6487 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.15803100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29918301
PAW double counting = 34763.54080977 -34094.08713531
entropy T*S EENTRO = -0.07284253
eigenvalues EBANDS = -2601.77659470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79998774 eV
energy without entropy = -445.72714521 energy(sigma->0) = -445.77570689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2913665E-03 (-0.7711113E-05)
number of electron 325.9999978 magnetization
augmentation part 9.2351397 magnetization
Broyden mixing:
rms(total) = 0.46787E-02 rms(broyden)= 0.46447E-02
rms(prec ) = 0.53271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
5.9884 2.9584 2.2426 2.2426 1.1169 1.1169 1.1284 1.1284 1.0417 1.0417
0.8102 0.8102 0.3064 0.4415 0.6524 0.6524 0.7498 0.6989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.09309243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29735628
PAW double counting = 34765.52797859 -34096.07508324
entropy T*S EENTRO = -0.07303437
eigenvalues EBANDS = -2601.83902696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80027910 eV
energy without entropy = -445.72724473 energy(sigma->0) = -445.77593431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1146312E-03 (-0.3498381E-05)
number of electron 325.9999978 magnetization
augmentation part 9.2347651 magnetization
Broyden mixing:
rms(total) = 0.25092E-02 rms(broyden)= 0.25081E-02
rms(prec ) = 0.28639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
6.3945 3.1803 2.3534 1.7575 1.7575 1.0097 1.0097 1.0674 1.0674 0.9364
0.9364 0.8269 0.8269 0.3064 0.4415 0.6505 0.6505 0.7627 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.02720942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29579659
PAW double counting = 34762.89219814 -34093.43908793
entropy T*S EENTRO = -0.07311677
eigenvalues EBANDS = -2601.90359738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80039373 eV
energy without entropy = -445.72727697 energy(sigma->0) = -445.77602148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8986093E-04 (-0.1413905E-05)
number of electron 325.9999978 magnetization
augmentation part 9.2341773 magnetization
Broyden mixing:
rms(total) = 0.54062E-03 rms(broyden)= 0.50927E-03
rms(prec ) = 0.57721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
6.7917 3.0809 2.2661 2.2661 1.9887 1.1041 1.1041 1.0291 1.0291 1.0982
1.0982 0.3064 0.8175 0.8175 0.4415 0.8093 0.8093 0.6486 0.6486 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38958.01060845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29612864
PAW double counting = 34764.70685454 -34095.25379948
entropy T*S EENTRO = -0.07304073
eigenvalues EBANDS = -2601.92064113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80048359 eV
energy without entropy = -445.72744286 energy(sigma->0) = -445.77613668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.7088462E-04 (-0.9691141E-06)
number of electron 325.9999978 magnetization
augmentation part 9.2341922 magnetization
Broyden mixing:
rms(total) = 0.36805E-03 rms(broyden)= 0.36580E-03
rms(prec ) = 0.41462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
7.3317 3.3253 2.7072 2.2750 1.8145 1.3249 1.3249 1.0186 1.0186 0.9983
0.9983 0.3064 0.8225 0.8225 0.4415 0.8534 0.8534 0.8363 0.6485 0.6485
0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38957.98165025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29553711
PAW double counting = 34763.72018529 -34094.26644417
entropy T*S EENTRO = -0.07303137
eigenvalues EBANDS = -2601.94977412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80055448 eV
energy without entropy = -445.72752311 energy(sigma->0) = -445.77621069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4186257E-04 (-0.4257885E-06)
number of electron 325.9999978 magnetization
augmentation part 9.2338598 magnetization
Broyden mixing:
rms(total) = 0.10838E-02 rms(broyden)= 0.10791E-02
rms(prec ) = 0.12418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
7.6029 3.2080 2.8509 2.4160 1.7813 1.0402 1.0402 1.3295 1.3295 1.0452
1.0452 0.3064 0.8164 0.8164 0.9377 0.9377 0.4415 0.8180 0.8180 0.6484
0.6484 0.6751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38957.97287239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29632850
PAW double counting = 34763.98385021 -34094.53053694
entropy T*S EENTRO = -0.07299165
eigenvalues EBANDS = -2601.95899709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80059634 eV
energy without entropy = -445.72760469 energy(sigma->0) = -445.77626579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1301831E-04 (-0.1977478E-06)
number of electron 325.9999978 magnetization
augmentation part 9.2340806 magnetization
Broyden mixing:
rms(total) = 0.28234E-03 rms(broyden)= 0.27792E-03
rms(prec ) = 0.31205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
7.6407 3.5227 2.8323 2.4690 1.7746 1.7746 1.1994 1.1994 1.0623 1.0623
0.9888 0.9888 0.3064 0.8223 0.8223 0.4415 0.9448 0.9448 0.8230 0.8230
0.6483 0.6483 0.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38957.96587026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29613740
PAW double counting = 34763.44035411 -34093.98713736
entropy T*S EENTRO = -0.07301503
eigenvalues EBANDS = -2601.96570124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80060936 eV
energy without entropy = -445.72759433 energy(sigma->0) = -445.77627102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1480100E-04 (-0.1253714E-06)
number of electron 325.9999978 magnetization
augmentation part 9.2341628 magnetization
Broyden mixing:
rms(total) = 0.18394E-03 rms(broyden)= 0.18282E-03
rms(prec ) = 0.20041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
7.7564 3.8193 3.0437 2.6266 1.9569 1.6404 1.3226 1.3226 1.0382 1.0382
1.0246 1.0246 0.3064 0.8215 0.8215 0.9917 0.9917 0.4415 0.8357 0.8357
0.8625 0.6483 0.6483 0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38957.94805329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29569700
PAW double counting = 34763.26031157 -34093.80692623
entropy T*S EENTRO = -0.07302132
eigenvalues EBANDS = -2601.98325492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80062416 eV
energy without entropy = -445.72760284 energy(sigma->0) = -445.77628372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7926436E-05 (-0.7454659E-07)
number of electron 325.9999978 magnetization
augmentation part 9.2341628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24271.57274882
-Hartree energ DENC = -38957.94396099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29592201
PAW double counting = 34763.33119521 -34093.87781561
entropy T*S EENTRO = -0.07303596
eigenvalues EBANDS = -2601.98755976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80063209 eV
energy without entropy = -445.72759613 energy(sigma->0) = -445.77628677
--------------------------------------------------------------------------------------------------------
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 -89.9026 2 -89.9053 3 -89.8970 4 -89.8907 5 -90.0114
6 -90.0080 7 -89.7767 8 -90.2505 9 -89.7644 10 -90.2426
11 -89.8084 12 -89.8709 13 -89.9125 14 -89.9047 15 -89.9983
16 -90.2119 17 -90.1792 18 -89.8841 19 -90.2331 20 -89.9422
21 -90.2490 22 -89.9030 23 -89.9055 24 -89.9031 25 -89.8745
26 -89.9835 27 -90.1311 28 -89.7794 29 -90.2503 30 -89.8096
31 -90.2477 32 -89.8686 33 -89.9212 34 -89.8834 35 -89.9544
36 -90.1972 37 -90.3244 38 -89.8860 39 -90.2340 40 -89.9508
41 -90.2456 42 -90.0805 43 -76.2397 44 -76.8128 45 -77.0218
46 -77.0234 47 -76.7886 48 -76.3576 49 -77.0259 50 -77.0317
51 -76.3498 52 -76.8279 53 -77.0184 54 -77.0254 55 -76.8025
56 -76.5933 57 -77.0268 58 -77.0200 59 -40.0028 60 -40.3365
61 -40.3625 62 -39.8910 63 -39.4709 64 -40.3591 65 -40.3353
66 -39.9567 67 -39.9830 68 -40.3444 69 -40.3604 70 -39.8735
71 -40.3611 72 -40.3287 73 -37.6215 74 -68.0634 75 -80.3344
76 -79.4022 77 -80.3256 78 -79.9927 79 -77.8426 80 -79.3441
E-fermi : -0.9299 XC(G=0): -5.5256 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7767 2.00000
2 -24.2762 2.00000
3 -24.2553 2.00000
4 -23.6320 2.00000
5 -22.9576 2.00000
6 -22.1134 2.00000
7 -21.7632 2.00000
8 -21.7199 2.00000
9 -21.6569 2.00000
10 -21.2353 2.00000
11 -21.2338 2.00000
12 -21.2317 2.00000
13 -21.2259 2.00000
14 -21.0699 2.00000
15 -21.0170 2.00000
16 -20.7964 2.00000
17 -20.7362 2.00000
18 -20.6347 2.00000
19 -20.5724 2.00000
20 -20.5061 2.00000
21 -20.4315 2.00000
22 -20.2339 2.00000
23 -15.0235 2.00000
24 -12.4110 2.00000
25 -11.7204 2.00000
26 -11.4094 2.00000
27 -11.3393 2.00000
28 -10.9954 2.00000
29 -10.9232 2.00000
30 -10.7867 2.00000
31 -10.6197 2.00000
32 -10.4665 2.00000
33 -10.4550 2.00000
34 -10.3501 2.00000
35 -10.3320 2.00000
36 -10.2539 2.00000
37 -10.1622 2.00000
38 -10.1023 2.00000
39 -10.0989 2.00000
40 -10.0444 2.00000
41 -9.7323 2.00000
42 -9.6963 2.00000
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44 -9.6240 2.00000
45 -9.5345 2.00000
46 -9.4036 2.00000
47 -9.2675 2.00000
48 -9.2135 2.00000
49 -9.0908 2.00000
50 -8.8840 2.00000
51 -8.8722 2.00000
52 -8.7246 2.00000
53 -8.6838 2.00000
54 -8.5306 2.00000
55 -8.3499 2.00000
56 -8.1340 2.00000
57 -7.9130 2.00000
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60 -7.7650 2.00000
61 -7.6935 2.00000
62 -7.6387 2.00000
63 -7.5363 2.00000
64 -7.3375 2.00000
65 -7.1717 2.00000
66 -7.0675 2.00000
67 -7.0177 2.00000
68 -6.9618 2.00000
69 -6.9039 2.00000
70 -6.8978 2.00000
71 -6.8160 2.00000
72 -6.6949 2.00000
73 -6.6446 2.00000
74 -6.5816 2.00000
75 -6.4656 2.00000
76 -6.3323 2.00000
77 -6.3091 2.00000
78 -6.2951 2.00000
79 -6.1581 2.00000
80 -5.9908 2.00000
81 -5.8905 2.00000
82 -5.8662 2.00000
83 -5.7721 2.00000
84 -5.7490 2.00000
85 -5.6601 2.00000
86 -5.6214 2.00000
87 -5.5893 2.00000
88 -5.5543 2.00000
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90 -5.2373 2.00000
91 -5.2098 2.00000
92 -5.1321 2.00000
93 -5.1053 2.00000
94 -5.0548 2.00000
95 -5.0479 2.00000
96 -5.0441 2.00000
97 -4.9719 2.00000
98 -4.8881 2.00000
99 -4.8304 2.00000
100 -4.7895 2.00000
101 -4.7759 2.00000
102 -4.7482 2.00000
103 -4.7135 2.00000
104 -4.6843 2.00000
105 -4.6630 2.00000
106 -4.6458 2.00000
107 -4.6058 2.00000
108 -4.5353 2.00000
109 -4.4983 2.00000
110 -4.4809 2.00000
111 -4.4300 2.00000
112 -4.3495 2.00000
113 -4.3009 2.00000
114 -4.2475 2.00000
115 -4.2290 2.00000
116 -4.2032 2.00000
117 -4.1602 2.00000
118 -4.1453 2.00000
119 -4.0759 2.00000
120 -4.0137 2.00000
121 -3.9694 2.00000
122 -3.8982 2.00000
123 -3.8237 2.00000
124 -3.7901 2.00000
125 -3.7244 2.00000
126 -3.7153 2.00000
127 -3.6637 2.00000
128 -3.6232 2.00000
129 -3.5550 2.00000
130 -3.5350 2.00000
131 -3.5304 2.00000
132 -3.5032 2.00000
133 -3.4686 2.00000
134 -3.3901 2.00000
135 -3.2346 2.00000
136 -3.1997 2.00000
137 -2.8818 2.00000
138 -2.6789 2.00000
139 -2.6582 2.00000
140 -2.5958 2.00000
141 -2.4774 2.00000
142 -2.4063 2.00000
143 -2.3837 2.00000
144 -2.3470 2.00000
145 -2.3439 2.00000
146 -2.2935 2.00000
147 -2.2817 2.00000
148 -2.2639 2.00000
149 -2.2357 2.00000
150 -2.1614 2.00000
151 -2.0895 2.00000
152 -2.0560 2.00000
153 -2.0258 2.00000
154 -2.0133 2.00000
155 -1.9999 2.00000
156 -1.9114 2.00000
157 -1.8594 2.00000
158 -1.7810 2.00000
159 -1.6449 2.00001
160 -1.4935 2.00050
161 -1.0932 1.98824
162 -0.9705 1.33600
163 -0.9431 1.11129
164 -0.6371 -0.05844
165 0.2594 -0.00000
166 0.5791 -0.00000
167 0.5889 -0.00000
168 0.6496 -0.00000
169 0.6531 -0.00000
170 0.6625 -0.00000
171 0.8294 -0.00000
172 0.8749 -0.00000
173 0.9177 -0.00000
174 0.9333 -0.00000
175 1.0447 -0.00000
176 1.1264 -0.00000
177 1.1876 -0.00000
178 1.3150 -0.00000
179 1.5524 -0.00000
180 1.5710 -0.00000
181 1.6625 -0.00000
182 1.6751 -0.00000
183 2.0056 -0.00000
184 2.0232 -0.00000
185 2.0855 -0.00000
186 2.1648 -0.00000
187 2.1972 -0.00000
188 2.2557 -0.00000
189 2.3435 -0.00000
190 2.3799 -0.00000
191 2.4188 -0.00000
192 2.4332 -0.00000
193 2.4729 -0.00000
194 2.5063 -0.00000
195 2.5752 -0.00000
196 2.7307 -0.00000
197 2.7547 -0.00000
198 2.8118 -0.00000
199 2.9496 -0.00000
200 3.0201 -0.00000
201 3.1130 -0.00000
202 3.1246 -0.00000
203 3.1435 -0.00000
204 3.1816 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7754 2.00000
2 -24.2738 2.00000
3 -24.2572 2.00000
4 -23.6322 2.00000
5 -22.9563 2.00000
6 -22.1124 2.00000
7 -21.6072 2.00000
8 -21.6044 2.00000
9 -21.5737 2.00000
10 -21.5714 2.00000
11 -21.4884 2.00000
12 -21.4651 2.00000
13 -20.9165 2.00000
14 -20.9142 2.00000
15 -20.8773 2.00000
16 -20.8744 2.00000
17 -20.6368 2.00000
18 -20.6273 2.00000
19 -20.6204 2.00000
20 -20.5706 2.00000
21 -20.4763 2.00000
22 -20.2342 2.00000
23 -15.0224 2.00000
24 -11.8804 2.00000
25 -11.8784 2.00000
26 -11.2447 2.00000
27 -11.2309 2.00000
28 -11.0014 2.00000
29 -10.9929 2.00000
30 -10.8766 2.00000
31 -10.8707 2.00000
32 -10.7203 2.00000
33 -10.6867 2.00000
34 -10.5726 2.00000
35 -10.5365 2.00000
36 -10.3526 2.00000
37 -10.3462 2.00000
38 -10.3209 2.00000
39 -10.3128 2.00000
40 -9.7695 2.00000
41 -9.7392 2.00000
42 -9.6414 2.00000
43 -9.6248 2.00000
44 -9.5824 2.00000
45 -9.4664 2.00000
46 -9.4503 2.00000
47 -9.4439 2.00000
48 -9.3529 2.00000
49 -9.2665 2.00000
50 -8.7288 2.00000
51 -8.6853 2.00000
52 -8.5978 2.00000
53 -8.5164 2.00000
54 -8.4994 2.00000
55 -8.4176 2.00000
56 -8.2705 2.00000
57 -8.0879 2.00000
58 -7.7363 2.00000
59 -7.6662 2.00000
60 -7.5914 2.00000
61 -7.5808 2.00000
62 -7.4914 2.00000
63 -7.4198 2.00000
64 -7.2961 2.00000
65 -7.0604 2.00000
66 -6.9201 2.00000
67 -6.8478 2.00000
68 -6.7678 2.00000
69 -6.7223 2.00000
70 -6.6665 2.00000
71 -6.5350 2.00000
72 -6.4680 2.00000
73 -6.3862 2.00000
74 -6.2403 2.00000
75 -6.1012 2.00000
76 -6.0457 2.00000
77 -6.0223 2.00000
78 -5.9813 2.00000
79 -5.9301 2.00000
80 -5.8494 2.00000
81 -5.8233 2.00000
82 -5.7061 2.00000
83 -5.6252 2.00000
84 -5.5177 2.00000
85 -5.5133 2.00000
86 -5.4716 2.00000
87 -5.4446 2.00000
88 -5.4202 2.00000
89 -5.4027 2.00000
90 -5.3719 2.00000
91 -5.2913 2.00000
92 -5.2812 2.00000
93 -5.2333 2.00000
94 -5.2196 2.00000
95 -5.1240 2.00000
96 -5.0687 2.00000
97 -5.0357 2.00000
98 -5.0086 2.00000
99 -4.9760 2.00000
100 -4.9436 2.00000
101 -4.9150 2.00000
102 -4.8382 2.00000
103 -4.7895 2.00000
104 -4.7400 2.00000
105 -4.6707 2.00000
106 -4.6478 2.00000
107 -4.5923 2.00000
108 -4.5518 2.00000
109 -4.5490 2.00000
110 -4.5031 2.00000
111 -4.4672 2.00000
112 -4.3820 2.00000
113 -4.3776 2.00000
114 -4.3438 2.00000
115 -4.2827 2.00000
116 -4.2436 2.00000
117 -4.2284 2.00000
118 -4.1729 2.00000
119 -4.1511 2.00000
120 -4.0613 2.00000
121 -4.0156 2.00000
122 -3.9731 2.00000
123 -3.9381 2.00000
124 -3.9225 2.00000
125 -3.8916 2.00000
126 -3.8331 2.00000
127 -3.8270 2.00000
128 -3.7643 2.00000
129 -3.6700 2.00000
130 -3.6566 2.00000
131 -3.5381 2.00000
132 -3.3978 2.00000
133 -3.3759 2.00000
134 -3.3670 2.00000
135 -3.3121 2.00000
136 -3.2870 2.00000
137 -3.2693 2.00000
138 -3.1476 2.00000
139 -3.1167 2.00000
140 -3.0771 2.00000
141 -3.0362 2.00000
142 -2.9637 2.00000
143 -2.9499 2.00000
144 -2.8502 2.00000
145 -2.6506 2.00000
146 -2.5736 2.00000
147 -2.3881 2.00000
148 -2.3806 2.00000
149 -2.2745 2.00000
150 -2.2530 2.00000
151 -2.2130 2.00000
152 -2.1836 2.00000
153 -2.0998 2.00000
154 -2.0855 2.00000
155 -2.0558 2.00000
156 -2.0462 2.00000
157 -1.9844 2.00000
158 -1.9313 2.00000
159 -1.8980 2.00000
160 -1.8519 2.00000
161 -1.8230 2.00000
162 -1.7163 2.00000
163 -1.6819 2.00000
164 -0.9464 1.13923
165 0.3369 -0.00000
166 0.3550 -0.00000
167 0.7910 -0.00000
168 0.8021 -0.00000
169 1.4737 -0.00000
170 1.5197 -0.00000
171 1.5659 -0.00000
172 1.5772 -0.00000
173 1.6020 -0.00000
174 1.6181 -0.00000
175 1.7248 -0.00000
176 1.7452 -0.00000
177 1.9023 -0.00000
178 1.9342 -0.00000
179 2.1538 -0.00000
180 2.1712 -0.00000
181 2.1879 -0.00000
182 2.2182 -0.00000
183 2.3043 -0.00000
184 2.3165 -0.00000
185 2.3245 -0.00000
186 2.3532 -0.00000
187 2.3643 -0.00000
188 2.4116 -0.00000
189 2.5289 -0.00000
190 2.5607 -0.00000
191 2.5916 -0.00000
192 2.6295 -0.00000
193 2.7403 -0.00000
194 2.8052 -0.00000
195 3.2537 -0.00000
196 3.2697 -0.00000
197 3.3485 -0.00000
198 3.3925 -0.00000
199 3.4321 -0.00000
200 3.4422 -0.00000
201 3.4787 -0.00000
202 3.4971 -0.00000
203 3.5706 -0.00000
204 3.6049 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7762 2.00000
2 -24.2758 2.00000
3 -24.2549 2.00000
4 -23.6317 2.00000
5 -22.9569 2.00000
6 -22.1129 2.00000
7 -21.7462 2.00000
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10 -21.2346 2.00000
11 -21.2338 2.00000
12 -21.2320 2.00000
13 -21.2260 2.00000
14 -21.0698 2.00000
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26 -11.5135 2.00000
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102 -4.7740 2.00000
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106 -4.6166 2.00000
107 -4.5853 2.00000
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114 -4.3186 2.00000
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118 -4.0064 2.00000
119 -3.9827 2.00000
120 -3.9450 2.00000
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125 -3.6057 2.00000
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128 -3.4946 2.00000
129 -3.4884 2.00000
130 -3.4658 2.00000
131 -3.4303 2.00000
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134 -3.2026 2.00000
135 -3.1696 2.00000
136 -3.0163 2.00000
137 -2.9930 2.00000
138 -2.9037 2.00000
139 -2.8766 2.00000
140 -2.8027 2.00000
141 -2.7393 2.00000
142 -2.7364 2.00000
143 -2.6698 2.00000
144 -2.6410 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30475.55331-36189.88868 29985.84238 41.89908 81.79303 -30.25363
Hartree 34867.76602-29804.62699 33894.71413 0.66310 83.16967 1.96517
E(xc) -1328.41352 -1330.02684 -1327.76324 0.24233 -0.07594 -0.30166
Local -69601.84771 61727.61860-68101.62425 -40.94202 -168.57663 17.90961
n-local 889.43679 908.27084 908.91586 -0.74833 -0.06131 3.72320
augment -22.20273 -20.82371 -24.28377 -0.25464 0.03134 1.12300
Kinetic 4570.01818 4546.89235 4503.00906 -3.01146 4.50021 5.78126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1330116 -18.0277650 -16.6331645 -2.1519393 0.7803622 -0.0530505
in kB -3.9101085 -13.7327796 -12.6704327 -1.6392552 0.5944465 -0.0404116
external PRESSURE = -10.1044403 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.885E+02 0.310E+02 -.453E+02 0.895E+02 -.355E+02 0.510E+01 -.108E+01 0.444E+01 0.178E-03 -.698E-03 0.197E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.815E+00 -.468E+01 0.173E-04 0.342E-03 -.773E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.252E-04 0.241E-03 -.208E-04
0.394E+02 -.857E+02 -.279E+02 -.443E+02 0.867E+02 0.323E+02 0.492E+01 -.102E+01 -.430E+01 -.232E-03 -.685E-03 0.205E-03
0.981E+01 -.106E+03 0.125E+02 -.976E+01 0.110E+03 -.176E+02 0.658E-01 -.431E+01 0.537E+01 -.390E-03 -.888E-03 0.148E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.128E-04 0.245E-03 -.198E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.920E+00 0.463E+01 0.647E-05 0.339E-03 0.888E-05
-.239E+02 -.124E+03 0.227E+02 0.286E+02 0.130E+03 -.229E+02 -.474E+01 -.627E+01 0.130E+00 -.463E-04 -.962E-03 -.153E-03
0.383E+02 -.856E+02 0.298E+02 -.435E+02 0.867E+02 -.341E+02 0.524E+01 -.104E+01 0.428E+01 0.169E-03 -.732E-03 0.145E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.830E+00 -.470E+01 0.109E-04 0.336E-03 -.121E-04
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 0.940E-05 0.241E-03 -.124E-04
0.317E+02 -.849E+02 -.313E+02 -.365E+02 0.858E+02 0.357E+02 0.475E+01 -.917E+00 -.434E+01 -.139E-03 -.684E-03 0.199E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.862E+00 -.470E+01 -.375E-05 0.240E-03 0.583E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 -.428E-05 0.339E-03 0.139E-04
0.268E+00 -.552E+02 0.121E+02 -.216E-01 0.482E+02 -.134E+02 -.245E+00 0.693E+01 0.127E+01 -.102E-03 0.162E-02 0.716E-04
0.116E+02 -.600E+03 -.468E+02 -.154E+02 0.614E+03 0.446E+02 0.349E+01 -.147E+02 0.271E+01 -.100E-02 -.702E-03 -.108E-03
-.207E+03 -.825E+03 -.604E+02 0.252E+03 0.841E+03 0.539E+02 -.449E+02 -.152E+02 0.645E+01 0.516E-02 -.260E-02 0.248E-02
0.127E+03 -.872E+03 0.344E+03 -.142E+03 0.893E+03 -.382E+03 0.135E+02 -.211E+02 0.374E+02 -.322E-02 -.277E-02 -.393E-02
0.516E+02 -.807E+03 -.326E+03 -.641E+02 0.822E+03 0.370E+03 0.125E+02 -.146E+02 -.435E+02 0.158E-02 -.307E-02 0.588E-02
0.191E+03 -.775E+03 -.354E+02 -.215E+03 0.787E+03 0.435E+02 0.244E+02 -.126E+02 -.784E+01 -.558E-02 -.497E-02 -.172E-02
0.153E+02 -.824E+03 -.322E+02 -.173E+02 0.871E+03 0.402E+02 0.188E+01 -.464E+02 -.800E+01 -.337E-03 0.607E-02 0.630E-03
-.245E+03 -.682E+03 0.239E+03 0.276E+03 0.688E+03 -.255E+03 -.302E+02 -.674E+01 0.152E+02 0.168E-02 -.688E-02 -.840E-02
-----------------------------------------------------------------------------------------------
-.861E+02 0.770E+02 0.388E+02 0.000E+00 0.796E-12 0.853E-13 0.862E+02 -.770E+02 -.388E+02 -.313E-02 -.712E-01 -.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51054 7.80310 0.67462 0.001737 0.003119 0.008350
6.51606 9.76073 4.81393 -0.000912 -0.000143 0.004322
0.76271 7.79446 2.08403 0.003040 -0.002014 0.000070
0.76488 9.71684 3.44189 -0.002015 0.008214 -0.002811
6.59554 13.75788 4.76749 0.019604 0.003609 -0.045160
0.78915 13.61895 3.29850 -0.003629 0.003885 0.025286
6.48839 11.63208 0.72389 0.004371 0.010404 0.000069
6.48295 5.82930 4.79292 0.001534 -0.000945 -0.002741
0.76070 11.61703 2.07902 0.002634 0.006931 0.004613
0.73346 5.80897 3.39846 -0.000179 -0.002420 0.000125
2.64892 16.60083 5.63478 0.147504 0.748379 -0.231590
6.51653 7.81072 6.12457 -0.000727 -0.002369 0.001606
6.50937 9.74778 10.17530 -0.010131 0.002405 0.006117
0.76563 7.84652 7.53131 0.000896 0.003713 -0.010226
0.77281 9.84043 8.81329 -0.000082 -0.005174 0.001847
6.53652 13.61973 10.30420 -0.026310 -0.017428 0.019416
0.80117 13.75373 8.89071 -0.017150 -0.483341 0.174273
6.52609 11.76449 6.06889 -0.010618 0.000948 -0.007017
6.48281 5.80994 10.21384 0.003999 0.001770 -0.000937
0.77795 11.82043 7.48006 -0.002335 -0.010722 -0.019917
0.73702 5.84174 8.83150 0.000216 0.000936 0.002812
2.67996 7.80417 0.67650 0.001366 0.001505 0.006608
2.68543 9.74146 4.80490 -0.002157 0.005889 -0.011176
4.59600 7.81022 2.08458 -0.000274 0.003413 -0.006025
4.60422 9.73578 3.44432 0.003562 0.003542 0.007706
2.67323 13.67369 4.72507 -0.008260 0.053096 -0.067726
4.64618 13.76595 3.40662 0.044081 -0.100173 -0.047466
2.71836 11.62510 0.75066 -0.000693 0.012841 0.008058
2.64763 5.81879 4.79169 0.000920 -0.000224 -0.002442
4.61585 11.70390 2.17891 -0.000456 -0.025796 -0.002218
4.56566 5.82372 3.40166 0.004178 -0.001302 0.001803
2.67499 7.79756 6.12161 0.001879 0.002951 0.004853
2.69537 9.75172 10.18256 -0.001516 0.002213 0.005817
4.59458 7.82220 7.51579 0.000450 -0.001027 -0.002282
4.60158 9.80190 8.79805 -0.004019 0.009429 0.006486
2.71744 13.60633 10.33595 0.005765 -0.008078 0.014798
4.60622 13.72112 8.86829 0.021120 0.012586 0.003508
2.69386 11.72791 6.07288 0.019486 0.004846 0.005885
2.65295 5.81094 10.21594 0.006505 -0.003072 -0.003298
4.61013 11.78015 7.48108 0.004874 0.001200 0.012502
4.56721 5.82896 8.82809 0.003203 -0.002258 0.000996
4.54103 16.78635 8.03416 0.047508 -0.076890 0.128352
2.43732 14.92015 5.75635 0.453430 0.235261 -0.294289
0.86749 14.93432 2.25637 0.010966 -0.029747 0.009907
2.56612 4.51100 5.85413 0.000906 -0.004396 0.001610
0.64824 4.49793 2.34027 0.000553 -0.004907 -0.003490
2.78702 14.93491 0.50674 0.002857 -0.015878 -0.018050
0.83845 15.28433 8.46456 -0.006618 0.914935 -0.474957
2.56667 4.50687 0.44476 -0.000575 -0.004916 0.002680
0.65237 4.56260 7.73575 -0.001778 0.000699 -0.005364
6.70443 14.96801 5.86417 0.022608 0.016667 0.043644
4.73787 14.97572 2.25137 -0.045686 0.037790 0.102188
6.39554 4.52531 5.85965 0.001746 -0.004298 -0.000127
4.48345 4.51535 2.33988 0.001993 -0.003436 -0.002381
6.60554 14.95127 0.47237 0.007619 -0.016234 -0.032413
4.56429 15.12636 8.04945 0.005238 -0.078362 0.014269
6.39802 4.50601 0.44279 0.000863 -0.001812 0.002536
4.48131 4.54292 7.74064 -0.000334 -0.004249 -0.004428
0.10105 15.05585 1.60931 -0.000412 0.000502 0.013130
7.15528 4.44234 6.51206 0.001592 0.001277 -0.000186
1.40660 4.40807 1.68857 0.002669 -0.001261 -0.000145
2.01899 15.05010 1.16123 -0.004516 0.000738 0.004311
0.83353 15.88887 7.65501 0.113167 -0.329837 0.247752
7.15640 4.41354 1.09444 0.002364 -0.002292 -0.001308
1.41469 4.46420 7.08791 0.002528 -0.001100 0.000932
7.31458 15.74262 5.82103 -0.052766 -0.022325 -0.088116
3.95050 15.09204 1.62856 -0.004962 -0.003547 0.012963
3.32424 4.42642 6.50777 0.003329 0.000193 -0.001692
5.24202 4.42282 1.68863 0.001241 -0.000627 -0.001365
5.84933 15.05316 1.14614 -0.006028 0.009715 0.004743
3.32537 4.41769 1.09635 0.000207 0.000552 0.000289
5.24227 4.45330 7.08998 0.002508 -0.003360 -0.000185
3.38367 19.05645 7.00755 0.001112 0.016758 -0.012436
3.48226 17.42078 6.89624 -0.366028 0.080582 0.528198
6.05027 17.24528 7.82399 0.092140 0.044767 -0.054438
2.09334 17.29084 4.28712 -0.722214 -0.065357 -0.185541
4.13558 17.22677 9.51363 -0.035568 0.024863 0.115333
1.08101 16.78630 6.36560 -0.243707 -0.024857 0.255475
3.34792 20.01656 7.17601 -0.020103 0.098872 0.012578
4.18998 16.67592 4.90586 0.520687 -1.025826 -0.184874
-----------------------------------------------------------------------------------
total drift: 0.048278 -0.001028 0.090917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8006320874 eV
energy without entropy= -445.7275961253 energy(sigma->0) = -445.77628677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.919 0.172 1.795
6 0.712 0.923 0.152 1.787
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.916 0.149 1.771
11 0.600 0.909 0.473 1.982
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.709 0.914 0.196 1.819
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.693
21 0.706 0.914 0.149 1.770
22 0.724 0.924 0.057 1.706
23 0.723 0.932 0.062 1.717
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.707 0.925 0.175 1.807
27 0.712 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.769
30 0.729 0.923 0.057 1.709
31 0.707 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.904 0.153 1.776
37 0.707 0.900 0.174 1.781
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.960 0.489 2.080
43 1.246 2.945 0.006 4.197
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.193
48 1.238 2.965 0.008 4.210
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.949 0.009 4.200
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.014 2.074 0.007 3.095
75 1.474 3.751 0.006 5.231
76 1.473 3.756 0.006 5.234
77 1.474 3.749 0.006 5.229
78 1.471 3.748 0.003 5.222
79 1.471 3.744 0.007 5.222
80 1.479 3.719 0.004 5.202
--------------------------------------------------
tot 61.81 110.38 5.06 177.25
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 824.787
User time (sec): 822.971
System time (sec): 1.816
Elapsed time (sec): 824.770
Maximum memory used (kb): 1591820.
Average memory used (kb): N/A
Minor page faults: 177664
Major page faults: 0
Voluntary context switches: 8630