./iterations/neb0_image08_iter26_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 13:59:17
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 0.849 0.308 0.063- 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 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
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 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.661 0.518- 76 1.62 43 1.65 80 1.72 74 1.73 78 1.77
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 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.67 30 2.37 26 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.36 27 2.37 28 2.37
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 2.39
33 0.351 0.385 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.540 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.601 0.465 0.691- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.595 0.662 0.745- 77 1.60 75 1.60 56 1.66 74 1.69
43 0.354 0.596 0.516- 26 1.62 11 1.65
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.114 0.604 0.779- 63 0.97 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.867 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.00 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.707- 48 0.97
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.950 0.622 0.529- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.00
73 0.441 0.752 0.651- 79 0.94
74 0.442 0.687 0.650- 42 1.69 11 1.73
75 0.792 0.679 0.720- 42 1.60
76 0.273 0.679 0.385- 11 1.62
77 0.546 0.680 0.881- 42 1.60
78 0.137 0.665 0.580- 11 1.77
79 0.435 0.789 0.660- 73 0.94
80 0.561 0.676 0.472- 11 1.72
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)
0.849322940 0.307800750 0.062576320
0.849872700 0.385260260 0.444419080
0.099238050 0.307519500 0.192604230
0.099228030 0.383552620 0.317552480
0.858970140 0.542407040 0.438606240
0.103431080 0.537742570 0.305640660
0.847490840 0.458963360 0.066377190
0.845645410 0.229856560 0.442225560
0.099338000 0.458678520 0.192427110
0.095404910 0.229103040 0.313686230
0.350737850 0.661332730 0.517762940
0.849829030 0.308091070 0.564944910
0.849452320 0.384506600 0.939124620
0.099521770 0.309265720 0.694536840
0.100276810 0.387709090 0.813046130
0.851431290 0.537226540 0.950582120
0.102246930 0.542522240 0.822013040
0.850908710 0.464357420 0.560191980
0.845659030 0.229123550 0.942600220
0.100632150 0.465990800 0.690741400
0.095797220 0.230264120 0.814873990
0.349325160 0.307808360 0.062703860
0.349871680 0.384906860 0.443443060
0.599392620 0.308012030 0.192575760
0.600481560 0.383950720 0.318080690
0.352979970 0.542200050 0.435861650
0.606888840 0.540678310 0.310752480
0.353352670 0.458923140 0.068369060
0.345327900 0.229548780 0.442057920
0.602113280 0.460563420 0.198238610
0.595571560 0.229546560 0.313893140
0.348908150 0.307817140 0.564704970
0.350870960 0.384672270 0.939807670
0.599254140 0.308553280 0.693573000
0.600097800 0.386630220 0.812160070
0.352564190 0.536998780 0.952629000
0.600437030 0.540496930 0.821265420
0.351226820 0.463955650 0.561048170
0.345787550 0.229128550 0.942742040
0.601364500 0.464786560 0.691330340
0.595644880 0.229862600 0.814645500
0.595307790 0.661606360 0.744879530
0.353823740 0.596205210 0.516262010
0.112788300 0.589453410 0.209219900
0.334621230 0.178049680 0.540498820
0.084303670 0.177352170 0.215932680
0.363541850 0.589280650 0.046530400
0.114044890 0.603782470 0.778917150
0.334547010 0.177593560 0.041083410
0.084706840 0.179654050 0.713977450
0.867367750 0.591781330 0.536495590
0.615078090 0.591254980 0.211366510
0.834387890 0.178452570 0.540911100
0.584768180 0.177870300 0.215909920
0.861480380 0.589916080 0.043718050
0.596577130 0.596139590 0.743652130
0.834601490 0.177591940 0.040937070
0.584489000 0.179018060 0.714386300
0.012940860 0.594065850 0.149722150
0.933515370 0.175225930 0.601124970
0.183297660 0.173832380 0.155830410
0.263336740 0.593927850 0.106452020
0.092160450 0.625278550 0.706952970
0.933573560 0.174000910 0.101059710
0.184215050 0.175879180 0.654241110
0.949731430 0.621635740 0.529493370
0.514903430 0.594978520 0.151455790
0.433616420 0.174696790 0.600743130
0.683688730 0.174273220 0.155756400
0.763355240 0.594223350 0.105036740
0.433550600 0.174124980 0.101198870
0.683806600 0.175537530 0.654383330
0.441106260 0.751809160 0.650998130
0.442486120 0.687455170 0.650082980
0.792140110 0.679449710 0.720323530
0.273118220 0.679325890 0.384791710
0.545913840 0.680101660 0.881281770
0.136886920 0.665095700 0.579873840
0.435428740 0.788578270 0.660480890
0.560938680 0.675621220 0.471873820
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)
0.84932294 0.30780075 0.06257632
0.84987270 0.38526026 0.44441908
0.09923805 0.30751950 0.19260423
0.09922803 0.38355262 0.31755248
0.85897014 0.54240704 0.43860624
0.10343108 0.53774257 0.30564066
0.84749084 0.45896336 0.06637719
0.84564541 0.22985656 0.44222556
0.09933800 0.45867852 0.19242711
0.09540491 0.22910304 0.31368623
0.35073785 0.66133273 0.51776294
0.84982903 0.30809107 0.56494491
0.84945232 0.38450660 0.93912462
0.09952177 0.30926572 0.69453684
0.10027681 0.38770909 0.81304613
0.85143129 0.53722654 0.95058212
0.10224693 0.54252224 0.82201304
0.85090871 0.46435742 0.56019198
0.84565903 0.22912355 0.94260022
0.10063215 0.46599080 0.69074140
0.09579722 0.23026412 0.81487399
0.34932516 0.30780836 0.06270386
0.34987168 0.38490686 0.44344306
0.59939262 0.30801203 0.19257576
0.60048156 0.38395072 0.31808069
0.35297997 0.54220005 0.43586165
0.60688884 0.54067831 0.31075248
0.35335267 0.45892314 0.06836906
0.34532790 0.22954878 0.44205792
0.60211328 0.46056342 0.19823861
0.59557156 0.22954656 0.31389314
0.34890815 0.30781714 0.56470497
0.35087096 0.38467227 0.93980767
0.59925414 0.30855328 0.69357300
0.60009780 0.38663022 0.81216007
0.35256419 0.53699878 0.95262900
0.60043703 0.54049693 0.82126542
0.35122682 0.46395565 0.56104817
0.34578755 0.22912855 0.94274204
0.60136450 0.46478656 0.69133034
0.59564488 0.22986260 0.81464550
0.59530779 0.66160636 0.74487953
0.35382374 0.59620521 0.51626201
0.11278830 0.58945341 0.20921990
0.33462123 0.17804968 0.54049882
0.08430367 0.17735217 0.21593268
0.36354185 0.58928065 0.04653040
0.11404489 0.60378247 0.77891715
0.33454701 0.17759356 0.04108341
0.08470684 0.17965405 0.71397745
0.86736775 0.59178133 0.53649559
0.61507809 0.59125498 0.21136651
0.83438789 0.17845257 0.54091110
0.58476818 0.17787030 0.21590992
0.86148038 0.58991608 0.04371805
0.59657713 0.59613959 0.74365213
0.83460149 0.17759194 0.04093707
0.58448900 0.17901806 0.71438630
0.01294086 0.59406585 0.14972215
0.93351537 0.17522593 0.60112497
0.18329766 0.17383238 0.15583041
0.26333674 0.59392785 0.10645202
0.09216045 0.62527855 0.70695297
0.93357356 0.17400091 0.10105971
0.18421505 0.17587918 0.65424111
0.94973143 0.62163574 0.52949337
0.51490343 0.59497852 0.15145579
0.43361642 0.17469679 0.60074313
0.68368873 0.17427322 0.15575640
0.76335524 0.59422335 0.10503674
0.43355060 0.17412498 0.10119887
0.68380660 0.17553753 0.65438333
0.44110626 0.75180916 0.65099813
0.44248612 0.68745517 0.65008298
0.79214011 0.67944971 0.72032353
0.27311822 0.67932589 0.38479171
0.54591384 0.68010166 0.88128177
0.13688692 0.66509570 0.57987384
0.43542874 0.78857827 0.66048089
0.56093868 0.67562122 0.47187382
position of ions in cartesian coordinates (Angst):
6.50844662 7.79542335 0.67815585
6.51265949 9.75717840 4.81628512
0.76047110 7.78830036 2.08730212
0.76039432 9.71393036 3.44139879
6.58237408 13.73710918 4.75328986
0.79260271 13.61897588 3.31230730
6.49440706 11.62379785 0.71934687
6.48026534 5.82139321 4.79251337
0.76123703 11.61658393 2.08538262
0.73109737 5.80230941 3.39949923
2.68773922 16.74904499 5.61113160
6.51232484 7.80277606 6.12245488
6.50943807 9.73809105 10.17753768
0.76264528 7.83252548 7.52687631
0.76843122 9.81919796 8.81119230
6.52460312 13.60590680 10.30170559
0.78352845 13.74002675 8.90836904
6.52059854 11.76040889 6.07094614
6.48036971 5.80282885 10.21520366
0.77115423 11.80177620 7.48574414
0.73410368 5.83171516 8.83100130
2.67691363 7.79561609 0.67953803
2.68110167 9.74822812 4.80570774
4.59320559 7.80077427 2.08699358
4.60155024 9.72401272 3.44712314
2.70492081 13.73186691 4.72354603
4.65064987 13.69332701 3.36770542
2.70777685 11.62277923 0.74093328
2.64628223 5.81359831 4.79069661
4.61405428 11.66432129 2.14836336
4.56392442 5.81354209 3.40174157
2.67371804 7.79583845 6.11985458
2.68875925 9.74228684 10.18494007
4.59214440 7.81448208 7.51643093
4.59860945 9.79187428 8.80158984
2.70173464 13.60013850 10.32388816
4.60120900 13.68873335 8.90026689
2.69148624 11.75023358 6.08022489
2.64980457 5.80295548 10.21674060
4.60831630 11.77127738 7.49212664
4.56448628 5.82154618 8.82852509
4.56190313 16.75597499 8.07245314
2.71138670 15.09961239 5.59486563
0.86430802 14.92861495 2.26737045
2.56423595 4.50932181 5.85752624
0.64602745 4.49165653 2.34011860
2.78585755 14.92423960 0.50426204
0.87393740 15.29151559 8.44132767
2.56366719 4.49777002 0.44523160
0.64911699 4.54995440 7.73755926
6.64672581 14.98757232 5.81414220
4.71340491 14.97424187 2.29063382
6.39399784 4.51952548 5.86199423
4.48113704 4.50477879 2.33987194
6.60161030 14.94033263 0.47378387
4.57163020 15.09795048 8.05915148
6.39563468 4.49772899 0.44364567
4.47899766 4.53384719 7.74199007
0.09916710 15.04543053 1.62257787
7.15362163 4.43780695 6.51454759
1.40462830 4.40251362 1.68877467
2.01797577 15.04193551 1.15364822
0.70623474 15.83592961 7.66143314
7.15406755 4.40678185 1.09521035
1.41165835 4.45435129 7.09018101
7.27788692 15.74367108 5.73825732
3.94575647 15.06854499 1.64136577
3.32284599 4.42440584 6.51040949
5.23917511 4.41367842 1.68797260
5.84966754 15.04941941 1.13831046
3.32234160 4.40992407 1.09671847
5.24007836 4.44569859 7.09172229
3.38024138 19.04046915 7.05503599
3.39081539 17.41062713 7.04511828
6.07024888 17.20787925 7.80633338
2.09293223 17.20474336 4.17008781
4.18339235 17.22439066 9.55067967
1.04897816 16.84434672 6.28424357
3.33673398 19.97169098 7.15780313
4.29852920 17.11091814 5.11381927
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2357
Maximum index for augmentation-charges 4217 (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 : 1696
total energy-change (2. order) : 0.2104761E+04 (-0.1160609E+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 = 23890.44503805
-Hartree energ DENC = -38061.72493448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31932365
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354610
eigenvalues EBANDS = -534.36888053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.76144568 eV
energy without entropy = 2104.75789958 energy(sigma->0) = 2104.76026364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2245783E+04 (-0.2156265E+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 = 23890.44503805
-Hartree energ DENC = -38061.72493448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31932365
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01212081
eigenvalues EBANDS = -2780.15999743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.02109652 eV
energy without entropy = -141.03321733 energy(sigma->0) = -141.02513679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3255642E+03 (-0.3222742E+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 = 23890.44503805
-Hartree energ DENC = -38061.72493448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31932365
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02246072
eigenvalues EBANDS = -3105.68959885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.58527947 eV
energy without entropy = -466.56281875 energy(sigma->0) = -466.57779256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1228631E+02 (-0.1223467E+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 = 23890.44503805
-Hartree energ DENC = -38061.72493448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31932365
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02489882
eigenvalues EBANDS = -3117.97347267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.87159138 eV
energy without entropy = -478.84669256 energy(sigma->0) = -478.86329177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4677247E+00 (-0.4674910E+00)
number of electron 325.9999906 magnetization
augmentation part 12.2445473 magnetization
Broyden mixing:
rms(total) = 0.42872E+01 rms(broyden)= 0.42838E+01
rms(prec ) = 0.44753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38061.72493448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31932365
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02497110
eigenvalues EBANDS = -3118.44112504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.33931604 eV
energy without entropy = -479.31434494 energy(sigma->0) = -479.33099234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3171845E+02 (-0.1450062E+02)
number of electron 325.9999901 magnetization
augmentation part 9.4477490 magnetization
Broyden mixing:
rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38469.60174780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72054273
PAW double counting = 19911.78985331 -19242.88680029
entropy T*S EENTRO = 0.02289062
eigenvalues EBANDS = -2698.99252013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62086931 eV
energy without entropy = -447.64375994 energy(sigma->0) = -447.62849952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1169158E+00 (-0.3999050E+01)
number of electron 325.9999913 magnetization
augmentation part 9.1428138 magnetization
Broyden mixing:
rms(total) = 0.13495E+01 rms(broyden)= 0.13475E+01
rms(prec ) = 0.14177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
1.2029 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38520.34798967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71954486
PAW double counting = 26913.19803929 -26244.28524520
entropy T*S EENTRO = -0.01296805
eigenvalues EBANDS = -2652.33607857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.73778509 eV
energy without entropy = -447.72481704 energy(sigma->0) = -447.73346241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.5923361E+00 (-0.7931156E+00)
number of electron 325.9999901 magnetization
augmentation part 9.0251396 magnetization
Broyden mixing:
rms(total) = 0.99438E+00 rms(broyden)= 0.99166E+00
rms(prec ) = 0.10701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
1.2830 1.2830 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38529.59514370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.38145212
PAW double counting = 30888.98678824 -30219.74863339
entropy T*S EENTRO = 0.01286616
eigenvalues EBANDS = -2645.50969066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14544897 eV
energy without entropy = -447.15831513 energy(sigma->0) = -447.14973769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1318023E+01 (-0.7651081E+00)
number of electron 325.9999916 magnetization
augmentation part 9.4527754 magnetization
Broyden mixing:
rms(total) = 0.57254E+00 rms(broyden)= 0.56772E+00
rms(prec ) = 0.66185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.2279 0.9630 0.9630 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38544.51159235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.64120134
PAW double counting = 32914.93088533 -32245.48962304
entropy T*S EENTRO = 0.00950286
eigenvalues EBANDS = -2630.73471214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82742574 eV
energy without entropy = -445.83692860 energy(sigma->0) = -445.83059336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.5973486E+00 (-0.6533973E+00)
number of electron 325.9999898 magnetization
augmentation part 9.0920673 magnetization
Broyden mixing:
rms(total) = 0.64791E+00 rms(broyden)= 0.64317E+00
rms(prec ) = 0.73121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.2661 1.0419 1.0419 0.6737 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38575.52754422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74672726
PAW double counting = 35050.63682763 -34381.44917592
entropy T*S EENTRO = 0.00516403
eigenvalues EBANDS = -2603.16368541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42477437 eV
energy without entropy = -446.42993840 energy(sigma->0) = -446.42649572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7857266E+00 (-0.5876484E-01)
number of electron 325.9999902 magnetization
augmentation part 9.1153748 magnetization
Broyden mixing:
rms(total) = 0.34887E+00 rms(broyden)= 0.34882E+00
rms(prec ) = 0.39791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.2657 1.3220 1.0180 0.8108 0.8108 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38580.08552796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97231209
PAW double counting = 35042.31022611 -34373.02159443
entropy T*S EENTRO = -0.02492173
eigenvalues EBANDS = -2598.11645413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63904778 eV
energy without entropy = -445.61412606 energy(sigma->0) = -445.63074054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3415395E-01 (-0.2071716E+00)
number of electron 325.9999914 magnetization
augmentation part 9.3617939 magnetization
Broyden mixing:
rms(total) = 0.44797E+00 rms(broyden)= 0.44360E+00
rms(prec ) = 0.50733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
2.3070 1.3198 0.8549 0.8549 0.5825 0.5825 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38579.06885279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87304588
PAW double counting = 34831.57715794 -34162.10900053
entropy T*S EENTRO = -0.03649560
eigenvalues EBANDS = -2599.23596888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67320173 eV
energy without entropy = -445.63670613 energy(sigma->0) = -445.66103653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9299530E-01 (-0.1003833E+00)
number of electron 325.9999906 magnetization
augmentation part 9.2143923 magnetization
Broyden mixing:
rms(total) = 0.11230E+00 rms(broyden)= 0.10770E+00
rms(prec ) = 0.11937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
2.2857 1.3656 0.9990 0.7542 0.7542 0.3823 0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38579.91508804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03436707
PAW double counting = 34883.56181054 -34214.15043671
entropy T*S EENTRO = -0.06293423
eigenvalues EBANDS = -2598.37483732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58020643 eV
energy without entropy = -445.51727220 energy(sigma->0) = -445.55922836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1504398E-01 (-0.8582458E-02)
number of electron 325.9999909 magnetization
augmentation part 9.2733826 magnetization
Broyden mixing:
rms(total) = 0.13621E+00 rms(broyden)= 0.13573E+00
rms(prec ) = 0.15378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.6405 2.6405 0.9880 0.9880 0.8279 0.8279 0.6960 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38580.31650606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01551051
PAW double counting = 34832.38204462 -34162.95501435
entropy T*S EENTRO = -0.07878666
eigenvalues EBANDS = -2597.96941072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59525041 eV
energy without entropy = -445.51646375 energy(sigma->0) = -445.56898819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1688987E-01 (-0.3587317E-02)
number of electron 325.9999910 magnetization
augmentation part 9.3027326 magnetization
Broyden mixing:
rms(total) = 0.20322E+00 rms(broyden)= 0.20301E+00
rms(prec ) = 0.23439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.5235 2.5235 1.0554 0.9681 0.9681 0.8036 0.8036 0.5352 0.4182 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38581.51654603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12976850
PAW double counting = 34651.82298441 -33982.33133073
entropy T*S EENTRO = -0.07555654
eigenvalues EBANDS = -2596.96837215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61214028 eV
energy without entropy = -445.53658374 energy(sigma->0) = -445.58695477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2272639E-01 (-0.7125321E-02)
number of electron 325.9999908 magnetization
augmentation part 9.2635551 magnetization
Broyden mixing:
rms(total) = 0.66849E-01 rms(broyden)= 0.66100E-01
rms(prec ) = 0.76627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.8560 2.3960 1.2394 0.7677 0.7677 0.8776 0.8776 0.6998 0.5429 0.4130
0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.42826494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20489657
PAW double counting = 34695.48505928 -34026.02081196
entropy T*S EENTRO = -0.07810511
eigenvalues EBANDS = -2596.07909999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58941389 eV
energy without entropy = -445.51130879 energy(sigma->0) = -445.56337886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3679630E-02 (-0.1525682E-02)
number of electron 325.9999907 magnetization
augmentation part 9.2362388 magnetization
Broyden mixing:
rms(total) = 0.24491E-01 rms(broyden)= 0.22895E-01
rms(prec ) = 0.25607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.9989 2.4189 1.2686 0.9053 0.9053 0.8720 0.8720 0.7717 0.5353 0.5353
0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.87495958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25091917
PAW double counting = 34701.46935297 -34032.01757871
entropy T*S EENTRO = -0.07320202
eigenvalues EBANDS = -2595.67453761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59309352 eV
energy without entropy = -445.51989150 energy(sigma->0) = -445.56869285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2753891E-02 (-0.1954374E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2366169 magnetization
Broyden mixing:
rms(total) = 0.23986E-01 rms(broyden)= 0.23911E-01
rms(prec ) = 0.26624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.7330 2.4517 1.2604 1.2604 0.9629 0.9629 0.8258 0.8258 0.6271 0.6271
0.5564 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.83608599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25216642
PAW double counting = 34688.96392334 -34019.50794107
entropy T*S EENTRO = -0.07280845
eigenvalues EBANDS = -2595.72201392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59584742 eV
energy without entropy = -445.52303897 energy(sigma->0) = -445.57157793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9909877E-03 (-0.5786097E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2520473 magnetization
Broyden mixing:
rms(total) = 0.27780E-01 rms(broyden)= 0.27562E-01
rms(prec ) = 0.32546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.6644 2.2488 1.4525 1.4525 0.8978 0.8978 0.9490 0.9490 0.6307 0.6307
0.6604 0.6604 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.78013029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24211937
PAW double counting = 34684.86984148 -34015.41010417
entropy T*S EENTRO = -0.07616662
eigenvalues EBANDS = -2595.76931043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59683840 eV
energy without entropy = -445.52067179 energy(sigma->0) = -445.57144953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6664290E-03 (-0.6555479E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2468154 magnetization
Broyden mixing:
rms(total) = 0.15938E-01 rms(broyden)= 0.15930E-01
rms(prec ) = 0.18860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.7868 2.3355 1.9904 1.4254 1.0719 1.0719 0.8593 0.8593 0.8168 0.8168
0.6420 0.6420 0.6095 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.95410205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25689335
PAW double counting = 34694.88389639 -34025.43159286
entropy T*S EENTRO = -0.07534261
eigenvalues EBANDS = -2595.60416931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59750483 eV
energy without entropy = -445.52216222 energy(sigma->0) = -445.57239063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1988822E-02 (-0.1477922E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2391206 magnetization
Broyden mixing:
rms(total) = 0.64149E-02 rms(broyden)= 0.61201E-02
rms(prec ) = 0.73169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
3.1290 2.3705 2.1180 1.3680 1.0790 1.0790 0.9347 0.9347 0.9157 0.9157
0.6538 0.6538 0.6633 0.6633 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.91249406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26408525
PAW double counting = 34691.29465733 -34021.84611475
entropy T*S EENTRO = -0.07368918
eigenvalues EBANDS = -2595.65285051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59949365 eV
energy without entropy = -445.52580448 energy(sigma->0) = -445.57493060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1569169E-02 (-0.4566017E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2375641 magnetization
Broyden mixing:
rms(total) = 0.14077E-01 rms(broyden)= 0.14034E-01
rms(prec ) = 0.16139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
3.5732 2.4663 1.8358 1.8358 1.1289 1.1289 1.2532 0.8819 0.8819 0.8416
0.8416 0.6482 0.6482 0.6609 0.6609 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.72293796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25823793
PAW double counting = 34684.75322812 -34015.30158298
entropy T*S EENTRO = -0.07292782
eigenvalues EBANDS = -2595.84199237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60106282 eV
energy without entropy = -445.52813500 energy(sigma->0) = -445.57675355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7464821E-03 (-0.9943486E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2452488 magnetization
Broyden mixing:
rms(total) = 0.98998E-02 rms(broyden)= 0.97365E-02
rms(prec ) = 0.11374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
4.4833 2.8220 2.4208 1.3972 1.3972 1.0691 1.0691 0.9245 0.9245 0.8551
0.8551 0.8861 0.6371 0.6371 0.4088 0.4088 0.6424 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.62868287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25197219
PAW double counting = 34678.71523059 -34009.25921769
entropy T*S EENTRO = -0.07492682
eigenvalues EBANDS = -2595.93309698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60180931 eV
energy without entropy = -445.52688249 energy(sigma->0) = -445.57683370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4276899E-03 (-0.1356158E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2431481 magnetization
Broyden mixing:
rms(total) = 0.28141E-02 rms(broyden)= 0.27941E-02
rms(prec ) = 0.31369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
6.0203 2.7571 2.3647 1.6820 1.6820 1.0628 1.0628 0.8976 0.8976 0.9766
0.9766 0.8263 0.8263 0.4088 0.4088 0.6416 0.6416 0.6337 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.61247412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25456337
PAW double counting = 34683.39386989 -34013.93866672
entropy T*S EENTRO = -0.07428485
eigenvalues EBANDS = -2595.95215682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60223700 eV
energy without entropy = -445.52795215 energy(sigma->0) = -445.57747538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2147195E-03 (-0.7878866E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2421141 magnetization
Broyden mixing:
rms(total) = 0.97457E-03 rms(broyden)= 0.95711E-03
rms(prec ) = 0.11290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
6.2444 2.6587 2.5284 1.6046 1.6046 1.0615 1.0615 1.1455 1.0173 1.0173
0.8832 0.8832 0.4088 0.4088 0.6458 0.6458 0.7141 0.7141 0.6120 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.59808162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25654309
PAW double counting = 34685.61147229 -34016.15734248
entropy T*S EENTRO = -0.07417427
eigenvalues EBANDS = -2595.96778098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60245172 eV
energy without entropy = -445.52827745 energy(sigma->0) = -445.57772696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.8349941E-04 (-0.9432677E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2421864 magnetization
Broyden mixing:
rms(total) = 0.10315E-02 rms(broyden)= 0.10310E-02
rms(prec ) = 0.11845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
6.6871 2.8181 2.2971 1.9484 1.3408 1.3408 1.0397 1.0397 1.1869 1.1869
0.8911 0.8911 0.9525 0.7957 0.7957 0.4088 0.4088 0.6437 0.6437 0.6138
0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.57635486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25637286
PAW double counting = 34686.99183868 -34017.53733267
entropy T*S EENTRO = -0.07418410
eigenvalues EBANDS = -2595.98978739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60253521 eV
energy without entropy = -445.52835112 energy(sigma->0) = -445.57780718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7113748E-04 (-0.6377148E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2415666 magnetization
Broyden mixing:
rms(total) = 0.84907E-03 rms(broyden)= 0.83516E-03
rms(prec ) = 0.97811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
7.1740 2.8438 2.5177 2.0881 1.3531 1.3531 1.0466 1.0466 1.2796 1.2796
0.8954 0.8954 0.8663 0.8663 0.4088 0.4088 0.8470 0.8470 0.6427 0.6427
0.6181 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.55468211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25664160
PAW double counting = 34687.52621456 -34018.07187380
entropy T*S EENTRO = -0.07402951
eigenvalues EBANDS = -2596.01178934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60260635 eV
energy without entropy = -445.52857685 energy(sigma->0) = -445.57792985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3571171E-04 (-0.2557334E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2418707 magnetization
Broyden mixing:
rms(total) = 0.33607E-03 rms(broyden)= 0.32998E-03
rms(prec ) = 0.38235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
7.5417 3.0870 2.4987 2.4987 1.5493 1.5493 1.0464 1.0464 1.2610 1.2610
0.9013 0.9013 0.9173 0.9173 0.9631 0.4088 0.4088 0.6433 0.6433 0.7773
0.7773 0.6155 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.51846381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25531241
PAW double counting = 34687.50938303 -34018.05478695
entropy T*S EENTRO = -0.07412351
eigenvalues EBANDS = -2596.04687549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60264206 eV
energy without entropy = -445.52851855 energy(sigma->0) = -445.57793423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2561431E-04 (-0.2181767E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2419557 magnetization
Broyden mixing:
rms(total) = 0.35483E-03 rms(broyden)= 0.35438E-03
rms(prec ) = 0.40858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
7.6899 3.2262 2.5110 2.5110 1.6661 1.6661 1.2645 1.2645 1.0504 1.0504
0.8992 0.8992 0.9837 0.9186 0.9186 0.4088 0.4088 0.8448 0.7967 0.7967
0.6432 0.6432 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.48860989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25444791
PAW double counting = 34687.16409931 -34017.70936013
entropy T*S EENTRO = -0.07413095
eigenvalues EBANDS = -2596.07602618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60266768 eV
energy without entropy = -445.52853673 energy(sigma->0) = -445.57795736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1064674E-04 (-0.5553796E-07)
number of electron 325.9999907 magnetization
augmentation part 9.2418129 magnetization
Broyden mixing:
rms(total) = 0.19161E-03 rms(broyden)= 0.18754E-03
rms(prec ) = 0.22031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
7.7634 3.4518 2.6126 2.2324 2.2324 1.4000 1.4000 1.0508 1.0508 1.3039
1.3039 0.8985 0.8985 1.0410 1.0410 0.4088 0.4088 0.8747 0.8747 0.6431
0.6431 0.8059 0.8059 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.47926871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25460705
PAW double counting = 34687.13495837 -34017.68039007
entropy T*S EENTRO = -0.07408697
eigenvalues EBANDS = -2596.08541026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60267833 eV
energy without entropy = -445.52859136 energy(sigma->0) = -445.57798267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1020240E-04 (-0.6644596E-07)
number of electron 325.9999907 magnetization
augmentation part 9.2416618 magnetization
Broyden mixing:
rms(total) = 0.58225E-03 rms(broyden)= 0.58076E-03
rms(prec ) = 0.67250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
7.8162 3.7527 2.7337 2.4024 2.4024 1.5183 1.5183 1.3087 1.3087 1.0515
1.0515 0.8981 0.8981 1.0530 1.0530 0.4088 0.4088 0.8977 0.8977 0.9213
0.6432 0.6432 0.7988 0.7988 0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.46980801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25494731
PAW double counting = 34687.22418417 -34017.76981757
entropy T*S EENTRO = -0.07404934
eigenvalues EBANDS = -2596.09505734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60268853 eV
energy without entropy = -445.52863919 energy(sigma->0) = -445.57800541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4544690E-05 (-0.3422146E-07)
number of electron 325.9999907 magnetization
augmentation part 9.2416618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23890.44503805
-Hartree energ DENC = -38582.46003403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25475409
PAW double counting = 34686.99475976 -34017.54031879
entropy T*S EENTRO = -0.07410119
eigenvalues EBANDS = -2596.10466516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60269307 eV
energy without entropy = -445.52859188 energy(sigma->0) = -445.57799267
--------------------------------------------------------------------------------------------------------
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 -89.8647 2 -89.8801 3 -89.8612 4 -89.8590 5 -90.0009
6 -90.0181 7 -89.7375 8 -90.2143 9 -89.7479 10 -90.2071
11 -89.9698 12 -89.8379 13 -89.8727 14 -89.8634 15 -89.9510
16 -90.0805 17 -90.1001 18 -89.8501 19 -90.1994 20 -89.9040
21 -90.2143 22 -89.8650 23 -89.9077 24 -89.8661 25 -89.8517
26 -90.0317 27 -90.0397 28 -89.7320 29 -90.2203 30 -89.7566
31 -90.2100 32 -89.8476 33 -89.8802 34 -89.8470 35 -89.9150
36 -90.0606 37 -90.1876 38 -89.8829 39 -90.2001 40 -89.8990
41 -90.2103 42 -90.1886 43 -76.2636 44 -76.7705 45 -76.9955
46 -76.9920 47 -76.7183 48 -76.3209 49 -76.9931 50 -77.0000
51 -76.3836 52 -76.7626 53 -76.9856 54 -76.9911 55 -76.7813
56 -76.5018 57 -76.9932 58 -76.9879 59 -39.9998 60 -40.3034
61 -40.3307 62 -39.8707 63 -39.9971 64 -40.3270 65 -40.3090
66 -39.9572 67 -39.9363 68 -40.3149 69 -40.3269 70 -39.9674
71 -40.3303 72 -40.2998 73 -38.2473 74 -68.2968 75 -80.4397
76 -79.5634 77 -80.3304 78 -79.6122 79 -78.0120 80 -79.6078
E-fermi : -0.8878 XC(G=0): -5.5316 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8150 2.00000
2 -24.3086 2.00000
3 -24.1013 2.00000
4 -23.4009 2.00000
5 -23.1558 2.00000
6 -22.5012 2.00000
7 -21.7331 2.00000
8 -21.6891 2.00000
9 -21.5931 2.00000
10 -21.2043 2.00000
11 -21.2007 2.00000
12 -21.1995 2.00000
13 -21.1966 2.00000
14 -21.0156 2.00000
15 -20.9859 2.00000
16 -20.7634 2.00000
17 -20.7039 2.00000
18 -20.6462 2.00000
19 -20.5500 2.00000
20 -20.4918 2.00000
21 -20.4279 2.00000
22 -20.3172 2.00000
23 -15.1164 2.00000
24 -12.3799 2.00000
25 -11.6923 2.00000
26 -11.3798 2.00000
27 -11.3056 2.00000
28 -10.9667 2.00000
29 -10.9062 2.00000
30 -10.7512 2.00000
31 -10.6075 2.00000
32 -10.4350 2.00000
33 -10.4239 2.00000
34 -10.3203 2.00000
35 -10.3006 2.00000
36 -10.2178 2.00000
37 -10.1399 2.00000
38 -10.0817 2.00000
39 -10.0597 2.00000
40 -10.0388 2.00000
41 -9.6934 2.00000
42 -9.6701 2.00000
43 -9.6388 2.00000
44 -9.6178 2.00000
45 -9.5054 2.00000
46 -9.3552 2.00000
47 -9.2677 2.00000
48 -9.1814 2.00000
49 -9.0873 2.00000
50 -8.8508 2.00000
51 -8.8410 2.00000
52 -8.6965 2.00000
53 -8.6567 2.00000
54 -8.4859 2.00000
55 -8.3067 2.00000
56 -8.1040 2.00000
57 -7.8711 2.00000
58 -7.8527 2.00000
59 -7.7887 2.00000
60 -7.7269 2.00000
61 -7.6608 2.00000
62 -7.6296 2.00000
63 -7.5125 2.00000
64 -7.3105 2.00000
65 -7.1312 2.00000
66 -7.0189 2.00000
67 -6.9872 2.00000
68 -6.9376 2.00000
69 -6.8704 2.00000
70 -6.8626 2.00000
71 -6.7612 2.00000
72 -6.7083 2.00000
73 -6.6341 2.00000
74 -6.5539 2.00000
75 -6.4278 2.00000
76 -6.3393 2.00000
77 -6.3154 2.00000
78 -6.2566 2.00000
79 -6.2081 2.00000
80 -6.1396 2.00000
81 -5.8650 2.00000
82 -5.8235 2.00000
83 -5.7395 2.00000
84 -5.7186 2.00000
85 -5.5987 2.00000
86 -5.5936 2.00000
87 -5.5509 2.00000
88 -5.4623 2.00000
89 -5.4593 2.00000
90 -5.2922 2.00000
91 -5.1903 2.00000
92 -5.1464 2.00000
93 -5.0804 2.00000
94 -5.0287 2.00000
95 -5.0182 2.00000
96 -5.0135 2.00000
97 -4.9061 2.00000
98 -4.8366 2.00000
99 -4.7972 2.00000
100 -4.7549 2.00000
101 -4.7442 2.00000
102 -4.7229 2.00000
103 -4.6982 2.00000
104 -4.6624 2.00000
105 -4.6394 2.00000
106 -4.6080 2.00000
107 -4.5897 2.00000
108 -4.4942 2.00000
109 -4.4800 2.00000
110 -4.4475 2.00000
111 -4.4187 2.00000
112 -4.3244 2.00000
113 -4.2978 2.00000
114 -4.2421 2.00000
115 -4.2069 2.00000
116 -4.1474 2.00000
117 -4.1225 2.00000
118 -4.1128 2.00000
119 -4.0426 2.00000
120 -4.0278 2.00000
121 -3.9335 2.00000
122 -3.8791 2.00000
123 -3.7934 2.00000
124 -3.7640 2.00000
125 -3.6898 2.00000
126 -3.6584 2.00000
127 -3.6364 2.00000
128 -3.5950 2.00000
129 -3.5775 2.00000
130 -3.5300 2.00000
131 -3.5042 2.00000
132 -3.4820 2.00000
133 -3.4250 2.00000
134 -3.3506 2.00000
135 -3.2100 2.00000
136 -3.1873 2.00000
137 -3.1618 2.00000
138 -2.6417 2.00000
139 -2.6260 2.00000
140 -2.5665 2.00000
141 -2.4553 2.00000
142 -2.3675 2.00000
143 -2.3490 2.00000
144 -2.3276 2.00000
145 -2.3098 2.00000
146 -2.2666 2.00000
147 -2.2488 2.00000
148 -2.2377 2.00000
149 -2.2277 2.00000
150 -2.2114 2.00000
151 -2.1987 2.00000
152 -2.1200 2.00000
153 -2.0526 2.00000
154 -1.9823 2.00000
155 -1.9680 2.00000
156 -1.8911 2.00000
157 -1.8082 2.00000
158 -1.7361 2.00000
159 -1.6226 2.00000
160 -1.4606 2.00039
161 -1.0734 2.03199
162 -0.9454 1.46581
163 -0.8838 0.96615
164 -0.6129 -0.06533
165 0.2912 -0.00000
166 0.6162 -0.00000
167 0.6251 -0.00000
168 0.6821 -0.00000
169 0.6828 -0.00000
170 0.6882 -0.00000
171 0.8729 -0.00000
172 0.8998 -0.00000
173 0.9545 -0.00000
174 0.9636 -0.00000
175 1.0338 -0.00000
176 1.1666 -0.00000
177 1.1965 -0.00000
178 1.3478 -0.00000
179 1.5761 -0.00000
180 1.5945 -0.00000
181 1.6896 -0.00000
182 1.7046 -0.00000
183 2.0465 -0.00000
184 2.0582 -0.00000
185 2.1148 -0.00000
186 2.1973 -0.00000
187 2.2584 -0.00000
188 2.2814 -0.00000
189 2.3797 -0.00000
190 2.4103 -0.00000
191 2.4476 -0.00000
192 2.4617 -0.00000
193 2.5197 -0.00000
194 2.5508 -0.00000
195 2.6010 -0.00000
196 2.7748 -0.00000
197 2.7851 -0.00000
198 2.8369 -0.00000
199 2.9767 -0.00000
200 3.0720 -0.00000
201 3.1459 -0.00000
202 3.1664 -0.00000
203 3.1696 -0.00000
204 3.1906 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8139 2.00000
2 -24.3081 2.00000
3 -24.1011 2.00000
4 -23.4015 2.00000
5 -23.1542 2.00000
6 -22.5002 2.00000
7 -21.5776 2.00000
8 -21.5732 2.00000
9 -21.5432 2.00000
10 -21.5399 2.00000
11 -21.4348 2.00000
12 -21.4015 2.00000
13 -20.8847 2.00000
14 -20.8807 2.00000
15 -20.8464 2.00000
16 -20.8416 2.00000
17 -20.6452 2.00000
18 -20.6228 2.00000
19 -20.5879 2.00000
20 -20.5292 2.00000
21 -20.4828 2.00000
22 -20.3205 2.00000
23 -15.1153 2.00000
24 -11.8536 2.00000
25 -11.8431 2.00000
26 -11.2161 2.00000
27 -11.2027 2.00000
28 -10.9729 2.00000
29 -10.9650 2.00000
30 -10.8446 2.00000
31 -10.8356 2.00000
32 -10.7049 2.00000
33 -10.6625 2.00000
34 -10.5404 2.00000
35 -10.5175 2.00000
36 -10.3303 2.00000
37 -10.3151 2.00000
38 -10.2997 2.00000
39 -10.2805 2.00000
40 -9.7381 2.00000
41 -9.6987 2.00000
42 -9.6120 2.00000
43 -9.5786 2.00000
44 -9.5754 2.00000
45 -9.4245 2.00000
46 -9.4157 2.00000
47 -9.4106 2.00000
48 -9.3416 2.00000
49 -9.2859 2.00000
50 -8.6944 2.00000
51 -8.6684 2.00000
52 -8.5566 2.00000
53 -8.4808 2.00000
54 -8.4664 2.00000
55 -8.3853 2.00000
56 -8.2385 2.00000
57 -8.0468 2.00000
58 -7.7219 2.00000
59 -7.6111 2.00000
60 -7.5581 2.00000
61 -7.5460 2.00000
62 -7.4609 2.00000
63 -7.3764 2.00000
64 -7.2899 2.00000
65 -7.0658 2.00000
66 -6.8939 2.00000
67 -6.8197 2.00000
68 -6.7764 2.00000
69 -6.6832 2.00000
70 -6.6460 2.00000
71 -6.4795 2.00000
72 -6.4381 2.00000
73 -6.3598 2.00000
74 -6.2788 2.00000
75 -6.2187 2.00000
76 -6.0527 2.00000
77 -6.0103 2.00000
78 -5.9577 2.00000
79 -5.9275 2.00000
80 -5.8030 2.00000
81 -5.7841 2.00000
82 -5.6856 2.00000
83 -5.5894 2.00000
84 -5.4911 2.00000
85 -5.4800 2.00000
86 -5.4436 2.00000
87 -5.3939 2.00000
88 -5.3895 2.00000
89 -5.3825 2.00000
90 -5.3275 2.00000
91 -5.2553 2.00000
92 -5.2475 2.00000
93 -5.1980 2.00000
94 -5.1800 2.00000
95 -5.1009 2.00000
96 -5.0282 2.00000
97 -5.0120 2.00000
98 -4.9887 2.00000
99 -4.9545 2.00000
100 -4.9120 2.00000
101 -4.8960 2.00000
102 -4.8322 2.00000
103 -4.7544 2.00000
104 -4.6946 2.00000
105 -4.6693 2.00000
106 -4.6084 2.00000
107 -4.5706 2.00000
108 -4.5270 2.00000
109 -4.5199 2.00000
110 -4.4874 2.00000
111 -4.4489 2.00000
112 -4.3588 2.00000
113 -4.3441 2.00000
114 -4.3180 2.00000
115 -4.2497 2.00000
116 -4.2185 2.00000
117 -4.1999 2.00000
118 -4.1659 2.00000
119 -4.1228 2.00000
120 -4.0274 2.00000
121 -3.9935 2.00000
122 -3.9445 2.00000
123 -3.9099 2.00000
124 -3.9033 2.00000
125 -3.8233 2.00000
126 -3.8033 2.00000
127 -3.7616 2.00000
128 -3.7420 2.00000
129 -3.6472 2.00000
130 -3.6133 2.00000
131 -3.6017 2.00000
132 -3.3838 2.00000
133 -3.3575 2.00000
134 -3.3349 2.00000
135 -3.2984 2.00000
136 -3.2567 2.00000
137 -3.2389 2.00000
138 -3.1938 2.00000
139 -3.0998 2.00000
140 -3.0695 2.00000
141 -3.0666 2.00000
142 -3.0138 2.00000
143 -2.9110 2.00000
144 -2.9030 2.00000
145 -2.6058 2.00000
146 -2.5455 2.00000
147 -2.3565 2.00000
148 -2.3500 2.00000
149 -2.2469 2.00000
150 -2.2352 2.00000
151 -2.2225 2.00000
152 -2.2030 2.00000
153 -2.1717 2.00000
154 -2.1607 2.00000
155 -2.0641 2.00000
156 -2.0504 2.00000
157 -1.9652 2.00000
158 -1.8893 2.00000
159 -1.8800 2.00000
160 -1.8310 2.00000
161 -1.7776 2.00000
162 -1.6886 2.00000
163 -1.6678 2.00000
164 -0.8873 0.99558
165 0.3655 -0.00000
166 0.3798 -0.00000
167 0.8277 -0.00000
168 0.8366 -0.00000
169 1.4856 -0.00000
170 1.5494 -0.00000
171 1.6075 -0.00000
172 1.6164 -0.00000
173 1.6271 -0.00000
174 1.6472 -0.00000
175 1.7672 -0.00000
176 1.7756 -0.00000
177 1.9581 -0.00000
178 1.9751 -0.00000
179 2.1783 -0.00000
180 2.2086 -0.00000
181 2.2273 -0.00000
182 2.2400 -0.00000
183 2.3432 -0.00000
184 2.3524 -0.00000
185 2.3632 -0.00000
186 2.3835 -0.00000
187 2.3927 -0.00000
188 2.4040 -0.00000
189 2.5711 -0.00000
190 2.5862 -0.00000
191 2.6183 -0.00000
192 2.6478 -0.00000
193 2.7910 -0.00000
194 2.8260 -0.00000
195 3.2921 -0.00000
196 3.3060 -0.00000
197 3.3977 -0.00000
198 3.4162 -0.00000
199 3.4685 -0.00000
200 3.4816 -0.00000
201 3.5177 -0.00000
202 3.5256 -0.00000
203 3.6051 -0.00000
204 3.6658 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8144 2.00000
2 -24.3082 2.00000
3 -24.1007 2.00000
4 -23.4006 2.00000
5 -23.1554 2.00000
6 -22.5007 2.00000
7 -21.7176 2.00000
8 -21.7056 2.00000
9 -21.5929 2.00000
10 -21.2039 2.00000
11 -21.2006 2.00000
12 -21.1993 2.00000
13 -21.1970 2.00000
14 -21.0156 2.00000
15 -20.9858 2.00000
16 -20.7392 2.00000
17 -20.7263 2.00000
18 -20.6511 2.00000
19 -20.5430 2.00000
20 -20.4936 2.00000
21 -20.4241 2.00000
22 -20.3205 2.00000
23 -15.1163 2.00000
24 -12.1344 2.00000
25 -12.0962 2.00000
26 -11.4878 2.00000
27 -11.4312 2.00000
28 -10.8494 2.00000
29 -10.7614 2.00000
30 -10.3936 2.00000
31 -10.3668 2.00000
32 -10.3541 2.00000
33 -10.3434 2.00000
34 -10.2866 2.00000
35 -10.2127 2.00000
36 -10.1735 2.00000
37 -10.1571 2.00000
38 -10.1349 2.00000
39 -10.0960 2.00000
40 -10.0712 2.00000
41 -10.0450 2.00000
42 -9.7213 2.00000
43 -9.6900 2.00000
44 -9.6503 2.00000
45 -9.6422 2.00000
46 -9.3858 2.00000
47 -9.3301 2.00000
48 -9.3126 2.00000
49 -9.1721 2.00000
50 -8.8109 2.00000
51 -8.8052 2.00000
52 -8.7684 2.00000
53 -8.7116 2.00000
54 -8.3163 2.00000
55 -8.2857 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 30065.39479-35777.20450 29602.18894 89.02761 71.49226 61.05614
Hartree 34470.39293-29422.01438 33534.05704 27.43483 64.85161 46.93382
E(xc) -1328.45085 -1330.02243 -1327.78362 0.30488 -0.12515 -0.13247
Local -68795.19393 60934.96684-67357.46833 -114.65903 -140.63693 -113.07258
n-local 890.06929 906.11546 907.38070 -0.74242 1.07374 3.55655
augment -22.47705 -20.41313 -23.96191 -0.32547 -0.09853 0.74540
Kinetic 4567.98940 4547.73355 4505.10148 -2.73952 3.29402 0.20236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7187615 -16.2819441 -15.9290325 -1.6991245 -0.1489894 -0.7107618
in kB -5.8798221 -12.4028881 -12.1340551 -1.2943203 -0.1134937 -0.5414279
external PRESSURE = -10.1389218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.630E+03 -.499E+02 -.501E+02 -.651E+03 0.564E+02 0.239E+02 0.210E+02 -.655E+01 0.288E-04 -.113E-03 -.105E-03
-.709E+01 -.428E+03 0.943E+01 0.292E+02 0.450E+03 -.158E+02 -.220E+02 -.217E+02 0.639E+01 0.124E-04 -.132E-04 -.175E-03
0.410E+01 -.388E+03 -.126E+03 0.508E+01 0.400E+03 0.149E+03 -.897E+01 -.134E+02 -.223E+02 0.684E-04 0.190E-03 -.111E-03
0.263E+02 0.629E+03 0.508E+02 -.502E+02 -.650E+03 -.572E+02 0.239E+02 0.210E+02 0.641E+01 0.393E-04 -.808E-04 0.170E-03
0.260E+02 0.622E+03 -.504E+02 -.498E+02 -.642E+03 0.562E+02 0.238E+02 0.203E+02 -.577E+01 0.416E-04 0.346E-03 0.100E-03
0.278E+02 -.285E+03 0.281E+02 -.510E+02 0.283E+03 -.320E+01 0.233E+02 0.196E+01 -.249E+02 -.714E-04 0.227E-03 0.396E-03
-.498E+02 -.443E+03 -.101E+02 0.719E+02 0.465E+03 0.159E+02 -.220E+02 -.217E+02 -.581E+01 -.155E-04 0.675E-04 -.127E-03
0.260E+02 0.628E+03 0.500E+02 -.496E+02 -.649E+03 -.564E+02 0.237E+02 0.211E+02 0.637E+01 0.201E-04 0.312E-03 -.167E-03
0.262E+02 0.628E+03 -.497E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.650E+01 0.142E-04 -.130E-03 -.106E-03
-.398E+02 -.450E+03 0.737E+01 0.619E+02 0.472E+03 -.147E+02 -.220E+02 -.220E+02 0.726E+01 -.131E-04 -.379E-04 -.164E-03
-.105E+02 -.206E+03 -.228E+02 0.991E+01 0.203E+03 0.515E+01 0.669E+00 0.258E+01 0.178E+02 -.673E-04 0.229E-03 -.146E-03
0.262E+02 0.629E+03 0.510E+02 -.501E+02 -.650E+03 -.574E+02 0.239E+02 0.209E+02 0.641E+01 0.120E-04 -.756E-04 0.173E-03
0.262E+02 0.625E+03 -.507E+02 -.499E+02 -.645E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 0.193E-04 0.334E-03 0.102E-03
0.413E+02 -.870E+02 0.317E+02 -.465E+02 0.880E+02 -.362E+02 0.518E+01 -.106E+01 0.450E+01 0.188E-04 -.197E-04 -.128E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.529E+01 0.806E+00 -.468E+01 0.172E-04 0.554E-04 -.137E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.471E+01 0.191E-04 -.222E-04 -.132E-04
0.404E+02 -.848E+02 -.280E+02 -.455E+02 0.859E+02 0.324E+02 0.503E+01 -.105E+01 -.437E+01 0.444E-05 -.160E-04 -.272E-04
0.192E+02 -.105E+03 0.264E+02 -.206E+02 0.110E+03 -.340E+02 0.140E+01 -.498E+01 0.665E+01 0.302E-04 -.231E-04 0.459E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 0.226E-04 -.192E-04 0.325E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.901E+00 0.464E+01 0.271E-04 0.542E-04 -.177E-04
-.293E+02 -.120E+03 0.246E+02 0.342E+02 0.126E+03 -.251E+02 -.489E+01 -.613E+01 0.396E+00 -.343E-04 -.286E-04 0.640E-04
0.370E+02 -.826E+02 0.313E+02 -.422E+02 0.835E+02 -.358E+02 0.514E+01 -.900E+00 0.447E+01 0.197E-04 -.141E-04 -.793E-05
-.414E+02 0.110E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.190E-04 0.513E-04 0.143E-06
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.471E+01 0.180E-04 -.225E-04 -.160E-04
0.344E+02 -.847E+02 -.335E+02 -.395E+02 0.858E+02 0.381E+02 0.502E+01 -.998E+00 -.455E+01 0.885E-05 -.204E-04 -.375E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.853E+00 -.471E+01 0.357E-04 -.227E-04 0.422E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.849E+00 0.466E+01 0.212E-04 0.545E-04 -.171E-04
-.703E+00 -.502E+02 0.511E+01 0.107E+01 0.403E+02 -.605E+01 -.383E+00 0.826E+01 0.927E+00 -.231E-05 -.596E-04 0.273E-07
0.473E+02 -.572E+03 -.864E+02 -.536E+02 0.585E+03 0.876E+02 0.621E+01 -.130E+02 -.102E+01 -.208E-04 -.792E-04 -.367E-04
-.209E+03 -.809E+03 -.653E+02 0.253E+03 0.824E+03 0.573E+02 -.447E+02 -.149E+02 0.801E+01 -.650E-04 -.970E-04 -.204E-03
0.116E+03 -.828E+03 0.348E+03 -.132E+03 0.842E+03 -.387E+03 0.161E+02 -.133E+02 0.393E+02 0.140E-03 -.187E-03 0.615E-03
0.438E+02 -.801E+03 -.329E+03 -.558E+02 0.816E+03 0.373E+03 0.121E+02 -.156E+02 -.433E+02 -.991E-04 -.220E-03 -.477E-03
0.190E+03 -.750E+03 -.241E+02 -.214E+03 0.759E+03 0.327E+02 0.246E+02 -.942E+01 -.878E+01 0.118E-03 0.336E-04 0.294E-03
0.185E+02 -.845E+03 -.341E+02 -.211E+02 0.897E+03 0.400E+02 0.254E+01 -.496E+02 -.575E+01 -.240E-04 -.380E-03 -.244E-04
-.243E+03 -.759E+03 0.249E+03 0.274E+03 0.768E+03 -.260E+03 -.314E+02 -.941E+01 0.105E+02 -.236E-03 -.502E-04 0.652E-03
-----------------------------------------------------------------------------------------------
-.751E+02 0.651E+02 0.395E+02 0.568E-13 -.159E-11 0.568E-13 0.751E+02 -.651E+02 -.394E+02 0.158E-03 0.598E-03 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50845 7.79542 0.67816 0.002664 -0.001557 0.014708
6.51266 9.75718 4.81629 0.006284 -0.005178 -0.006553
0.76047 7.78830 2.08730 0.001188 -0.000701 -0.009739
0.76039 9.71393 3.44140 0.002260 -0.004634 0.017739
6.58237 13.73711 4.75329 -0.020131 -0.030706 -0.019829
0.79260 13.61898 3.31231 0.091262 0.089699 0.100530
6.49441 11.62380 0.71935 0.063500 -0.023794 0.001623
6.48027 5.82139 4.79251 0.001143 -0.005901 -0.009943
0.76124 11.61658 2.08538 0.029938 -0.013563 0.019751
0.73110 5.80231 3.39950 0.000134 -0.004869 0.007743
2.68774 16.74904 5.61113 -0.569372 0.593757 -0.039849
6.51232 7.80278 6.12245 -0.000628 0.000980 0.013638
6.50944 9.73809 10.17754 0.003916 -0.024361 -0.016869
0.76265 7.83253 7.52688 0.002549 -0.000554 -0.019757
0.76843 9.81920 8.81119 0.006068 0.023496 0.009045
6.52460 13.60591 10.30171 0.032567 0.030579 0.002676
0.78353 13.74003 8.90837 0.015495 0.190448 -0.058902
6.52060 11.76041 6.07095 0.004686 -0.031954 0.044958
6.48037 5.80283 10.21520 -0.000021 -0.006197 -0.006465
0.77115 11.80178 7.48574 0.001340 0.085774 0.029980
0.73410 5.83172 8.83100 -0.000703 -0.008877 0.012554
2.67691 7.79562 0.67954 0.000484 0.003505 0.013350
2.68110 9.74823 4.80571 -0.007919 0.086330 0.005946
4.59321 7.80077 2.08699 0.000597 -0.010921 -0.012420
4.60155 9.72401 3.44712 -0.008923 -0.014111 0.014776
2.70492 13.73187 4.72355 0.064123 -0.102470 -0.122206
4.65065 13.69333 3.36771 -0.017121 -0.002910 0.030897
2.70778 11.62278 0.74093 -0.028405 -0.033960 0.006938
2.64628 5.81360 4.79070 0.002066 0.003058 -0.017029
4.61405 11.66432 2.14836 -0.010163 -0.042261 -0.046344
4.56392 5.81354 3.40174 0.001788 -0.004061 0.002609
2.67372 7.79584 6.11985 0.004811 0.030955 0.014675
2.68876 9.74229 10.18494 -0.003938 -0.004964 -0.019176
4.59214 7.81448 7.51643 0.003182 -0.000598 -0.011051
4.59861 9.79187 8.80159 -0.004529 -0.007312 0.025818
2.70173 13.60014 10.32389 -0.034813 0.014558 -0.005718
4.60121 13.68873 8.90027 -0.008342 0.291911 -0.156030
2.69149 11.75023 6.08022 -0.007315 0.183065 -0.012345
2.64980 5.80296 10.21674 0.002844 -0.006085 -0.006531
4.60832 11.77128 7.49213 -0.022148 -0.024258 -0.022691
4.56449 5.82155 8.82853 -0.000012 -0.004583 0.008245
4.56190 16.75597 8.07245 -0.127924 -0.154650 0.175133
2.71139 15.09961 5.59487 0.047781 -0.898398 0.100979
0.86431 14.92861 2.26737 0.011572 -0.020577 0.001962
2.56424 4.50932 5.85753 -0.006151 0.011798 -0.005664
0.64603 4.49166 2.34012 -0.003798 0.004628 0.008021
2.78586 14.92424 0.50426 0.040144 -0.027053 -0.005223
0.87394 15.29152 8.44133 0.206129 -0.760542 0.888258
2.56367 4.49777 0.44523 -0.005183 0.006453 -0.008858
0.64912 4.54995 7.73756 -0.007772 0.004526 0.008813
6.64673 14.98757 5.81414 0.124652 0.030897 0.005935
4.71340 14.97424 2.29063 0.065281 -0.012076 -0.001057
6.39400 4.51953 5.86199 -0.006670 -0.000104 -0.008277
4.48114 4.50478 2.33987 -0.005774 0.004082 0.006155
6.60161 14.94033 0.47378 0.041555 -0.031394 -0.030337
4.57163 15.09795 8.05915 0.032216 -0.074289 0.168223
6.39563 4.49773 0.44365 -0.004011 0.006665 -0.010118
4.47900 4.53385 7.74199 -0.005973 0.002451 0.008925
0.09917 15.04543 1.62258 -0.045154 0.011674 -0.041220
7.15362 4.43781 6.51455 0.009628 -0.004208 0.006836
1.40463 4.40251 1.68877 0.007487 -0.004161 -0.006906
2.01798 15.04194 1.15365 -0.007064 0.020713 0.012320
0.70623 15.83593 7.66143 -0.036817 0.533854 -0.893587
7.15407 4.40678 1.09521 0.006519 -0.004400 0.004376
1.41166 4.45435 7.09018 0.009165 -0.004291 -0.008241
7.27789 15.74367 5.73826 -0.054370 0.057432 -0.039964
3.94576 15.06854 1.64137 -0.052084 0.025164 0.002082
3.32285 4.42441 6.51041 0.012322 -0.001623 0.007278
5.23918 4.41368 1.68797 0.007267 -0.002088 -0.005130
5.84967 15.04942 1.13831 -0.082172 0.047462 0.054087
3.32234 4.40992 1.09672 0.007113 -0.003902 0.006427
5.24008 4.44570 7.09172 0.009857 -0.006633 -0.007737
3.38024 19.04047 7.05504 -0.019961 -1.559674 -0.009046
3.39082 17.41063 7.04512 -0.110074 0.080545 0.131898
6.07025 17.20788 7.80633 -0.209115 0.030328 -0.050450
2.09293 17.20474 4.17009 0.088089 0.181073 0.149228
4.18339 17.22439 9.55068 0.122109 -0.086354 0.176491
1.04898 16.84435 6.28424 0.454277 -0.189167 -0.173718
3.33673 19.97169 7.15780 -0.049374 1.963224 0.129749
4.29853 17.11092 5.11382 -0.064132 -0.384159 -0.526393
-----------------------------------------------------------------------------------
total drift: 0.056545 0.007650 0.079725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6026930723 eV
energy without entropy= -445.5285918794 energy(sigma->0) = -445.57799267
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.921 0.170 1.796
6 0.712 0.920 0.153 1.785
7 0.727 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.938 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.596 0.899 0.467 1.962
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.914 0.153 1.783
17 0.706 0.905 0.179 1.790
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.703 0.917 0.180 1.800
27 0.714 0.912 0.153 1.779
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.727 0.935 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
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 0.715 0.915 0.154 1.784
37 0.706 0.906 0.170 1.782
38 0.726 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.628 0.952 0.483 2.063
43 1.238 2.979 0.005 4.222
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.970 0.008 4.216
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.962 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.145 0.006 0.000 0.152
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 0.148
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.008 0.001 0.153
74 1.019 2.059 0.007 3.085
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.735 0.003 5.208
79 1.470 3.764 0.008 5.243
80 1.481 3.703 0.004 5.188
--------------------------------------------------
tot 61.82 110.38 5.04 177.24
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 814.798
User time (sec): 812.922
System time (sec): 1.876
Elapsed time (sec): 814.836
Maximum memory used (kb): 1585920.
Average memory used (kb): N/A
Minor page faults: 186676
Major page faults: 0
Voluntary context switches: 8562