iterations/neb0_image07_iter12_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 10:40:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 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 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.68 26 2.35 9 2.35 5 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 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 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.339 0.658 0.522- 76 1.62 78 1.65 43 1.68 74 1.74 80 2.01
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 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 0.852 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38
17 0.102 0.540 0.824- 48 1.69 16 2.35 36 2.37 20 2.37
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.37 18 2.37 38 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37
27 0.607 0.541 0.312- 52 1.69 26 2.36 5 2.36 30 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
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 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37
37 0.600 0.541 0.821- 56 1.65 36 2.37 16 2.38 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 75 1.59 77 1.59 56 1.62 74 1.72
43 0.338 0.592 0.526- 11 1.68 26 1.68
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.114 0.603 0.773- 63 0.95 17 1.69
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.865 0.593 0.535- 66 0.98 5 1.66
52 0.616 0.591 0.209- 67 1.02 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.742- 42 1.62 37 1.65
57 0.834 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.082 0.627 0.710- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.531- 51 0.98
67 0.514 0.595 0.150- 52 1.02
68 0.433 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 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.751 0.648- 79 0.91
74 0.454 0.687 0.642- 42 1.72 11 1.74
75 0.796 0.679 0.721- 42 1.59
76 0.297 0.681 0.385- 11 1.62
77 0.544 0.681 0.877- 42 1.59
78 0.139 0.665 0.576- 11 1.65
79 0.435 0.786 0.661- 73 0.91
80 0.566 0.694 0.482- 11 2.01
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)
0.849125920 0.307715520 0.062721600
0.849723100 0.385300790 0.444394590
0.099040670 0.307472560 0.192437690
0.099257910 0.383476020 0.317657420
0.859115640 0.542156610 0.437325790
0.102865130 0.537545630 0.305973830
0.847317490 0.459002740 0.066414650
0.845483110 0.229804280 0.442077150
0.099272020 0.458545590 0.192096710
0.095284000 0.229050570 0.313888220
0.338569240 0.658157820 0.521886090
0.849670020 0.308092570 0.564997850
0.849323370 0.384411720 0.938982980
0.099336140 0.309165810 0.694331220
0.100308070 0.387653110 0.812879060
0.851746470 0.537291440 0.949657390
0.101916790 0.539787060 0.824440400
0.851087140 0.464286900 0.560849360
0.845503840 0.229040240 0.942489660
0.100606460 0.465871240 0.690731510
0.095629030 0.230163570 0.815030100
0.349157150 0.307735730 0.062861230
0.349880790 0.384702690 0.443538750
0.599211690 0.307912060 0.192381340
0.600250600 0.384004380 0.317809560
0.350836110 0.539088640 0.433207330
0.606598220 0.541156580 0.312378770
0.353148970 0.458781790 0.068332620
0.345214600 0.229473940 0.441931240
0.601470790 0.460880710 0.198679710
0.595408940 0.229424290 0.314053260
0.348740130 0.307721370 0.564881760
0.350841470 0.384507300 0.939517380
0.599126440 0.308460340 0.693307390
0.599989560 0.386541890 0.812128820
0.352388700 0.536943730 0.951917050
0.600185850 0.540685590 0.821417290
0.351043000 0.463105560 0.561593070
0.345608080 0.229057260 0.942634980
0.601064120 0.464758660 0.690842710
0.595478870 0.229798440 0.814847410
0.601049540 0.660427180 0.744591320
0.338177590 0.592020600 0.525718950
0.112899610 0.589656760 0.209653090
0.334440510 0.177992700 0.540580840
0.084185360 0.177315600 0.215964140
0.363195540 0.589451720 0.046599240
0.113615290 0.602901500 0.773378810
0.334420030 0.177532490 0.041071590
0.084613870 0.179531870 0.714100550
0.865045820 0.592570690 0.535421590
0.616491130 0.590922600 0.209359180
0.834230770 0.178436130 0.541009090
0.584593760 0.177769340 0.215887430
0.862226120 0.590044470 0.043769360
0.593710720 0.596370700 0.742273540
0.834477370 0.177523270 0.040937200
0.584358470 0.178969870 0.714451880
0.012739860 0.594045730 0.149605170
0.933432860 0.175173270 0.601206010
0.183190010 0.173791570 0.155827270
0.262760620 0.593907370 0.106759360
0.082472120 0.627364710 0.710047290
0.933444550 0.173965030 0.101117570
0.184093610 0.175799600 0.654263190
0.950704810 0.621450310 0.531248350
0.514444780 0.594976990 0.150351000
0.433465450 0.174665790 0.600868390
0.683576620 0.174186010 0.155739460
0.763093420 0.593990740 0.105266360
0.433460870 0.174048590 0.101195750
0.683701720 0.175506270 0.654398280
0.442714850 0.750690260 0.648045680
0.454475740 0.687249280 0.641843290
0.795670200 0.679009940 0.720790810
0.296652890 0.680574100 0.384986510
0.544305970 0.680685380 0.877446730
0.139192800 0.665048250 0.575903660
0.435184050 0.786192540 0.661259700
0.565707790 0.693942310 0.481788770
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)
0.84912592 0.30771552 0.06272160
0.84972310 0.38530079 0.44439459
0.09904067 0.30747256 0.19243769
0.09925791 0.38347602 0.31765742
0.85911564 0.54215661 0.43732579
0.10286513 0.53754563 0.30597383
0.84731749 0.45900274 0.06641465
0.84548311 0.22980428 0.44207715
0.09927202 0.45854559 0.19209671
0.09528400 0.22905057 0.31388822
0.33856924 0.65815782 0.52188609
0.84967002 0.30809257 0.56499785
0.84932337 0.38441172 0.93898298
0.09933614 0.30916581 0.69433122
0.10030807 0.38765311 0.81287906
0.85174647 0.53729144 0.94965739
0.10191679 0.53978706 0.82444040
0.85108714 0.46428690 0.56084936
0.84550384 0.22904024 0.94248966
0.10060646 0.46587124 0.69073151
0.09562903 0.23016357 0.81503010
0.34915715 0.30773573 0.06286123
0.34988079 0.38470269 0.44353875
0.59921169 0.30791206 0.19238134
0.60025060 0.38400438 0.31780956
0.35083611 0.53908864 0.43320733
0.60659822 0.54115658 0.31237877
0.35314897 0.45878179 0.06833262
0.34521460 0.22947394 0.44193124
0.60147079 0.46088071 0.19867971
0.59540894 0.22942429 0.31405326
0.34874013 0.30772137 0.56488176
0.35084147 0.38450730 0.93951738
0.59912644 0.30846034 0.69330739
0.59998956 0.38654189 0.81212882
0.35238870 0.53694373 0.95191705
0.60018585 0.54068559 0.82141729
0.35104300 0.46310556 0.56159307
0.34560808 0.22905726 0.94263498
0.60106412 0.46475866 0.69084271
0.59547887 0.22979844 0.81484741
0.60104954 0.66042718 0.74459132
0.33817759 0.59202060 0.52571895
0.11289961 0.58965676 0.20965309
0.33444051 0.17799270 0.54058084
0.08418536 0.17731560 0.21596414
0.36319554 0.58945172 0.04659924
0.11361529 0.60290150 0.77337881
0.33442003 0.17753249 0.04107159
0.08461387 0.17953187 0.71410055
0.86504582 0.59257069 0.53542159
0.61649113 0.59092260 0.20935918
0.83423077 0.17843613 0.54100909
0.58459376 0.17776934 0.21588743
0.86222612 0.59004447 0.04376936
0.59371072 0.59637070 0.74227354
0.83447737 0.17752327 0.04093720
0.58435847 0.17896987 0.71445188
0.01273986 0.59404573 0.14960517
0.93343286 0.17517327 0.60120601
0.18319001 0.17379157 0.15582727
0.26276062 0.59390737 0.10675936
0.08247212 0.62736471 0.71004729
0.93344455 0.17396503 0.10111757
0.18409361 0.17579960 0.65426319
0.95070481 0.62145031 0.53124835
0.51444478 0.59497699 0.15035100
0.43346545 0.17466579 0.60086839
0.68357662 0.17418601 0.15573946
0.76309342 0.59399074 0.10526636
0.43346087 0.17404859 0.10119575
0.68370172 0.17550627 0.65439828
0.44271485 0.75069026 0.64804568
0.45447574 0.68724928 0.64184329
0.79567020 0.67900994 0.72079081
0.29665289 0.68057410 0.38498651
0.54430597 0.68068538 0.87744673
0.13919280 0.66504825 0.57590366
0.43518405 0.78619254 0.66125970
0.56570779 0.69394231 0.48178877
position of ions in cartesian coordinates (Angst):
6.50693684 7.79326480 0.67973029
6.51151309 9.75820487 4.81601971
0.75895856 7.78711155 2.08549728
0.76062329 9.71199038 3.44253605
6.58348906 13.73076674 4.73941329
0.78826578 13.61398813 3.31591795
6.49307866 11.62479519 0.71975283
6.47902162 5.82006916 4.79090501
0.76073142 11.61321732 2.08180199
0.73017082 5.80098055 3.40168825
2.59448994 16.66863658 5.65581525
6.51110633 7.80281405 6.12302860
6.50844992 9.73568810 10.17600269
0.76122277 7.82999514 7.52464796
0.76867077 9.81778019 8.80938172
6.52701837 13.60755047 10.29168405
0.78099855 13.67075504 8.93467497
6.52196586 11.75862289 6.07807034
6.47918048 5.80071893 10.21400549
0.77095736 11.79874820 7.48563696
0.73281482 5.82916861 8.83269310
2.67562616 7.79377665 0.68124349
2.68117148 9.74305727 4.80674475
4.59181910 7.79824241 2.08488660
4.59978037 9.72537173 3.44418483
2.68849219 13.65306671 4.69478047
4.64842282 13.70543978 3.38532995
2.70621587 11.61919937 0.74053837
2.64541400 5.81170290 4.78932375
4.60913081 11.67235704 2.15314367
4.56267825 5.81044545 3.40347683
2.67243049 7.79341296 6.12177050
2.68853327 9.73810878 10.18179412
4.59116582 7.81212826 7.51355245
4.59778000 9.78963721 8.80125118
2.70038985 13.59874429 10.31617257
4.59928419 13.69351139 8.90191274
2.69007761 11.72870403 6.08613011
2.64842928 5.80114998 10.21558036
4.60601446 11.77057077 7.48684207
4.56321413 5.81992125 8.83071324
4.60590273 16.72611085 8.06932973
2.59148869 14.99363212 5.69735295
0.86516100 14.93376504 2.27206505
2.56285107 4.50787872 5.85841511
0.64512083 4.49073035 2.34045954
2.78320374 14.92857215 0.50500808
0.87064533 15.26920397 8.38130724
2.56269413 4.49622335 0.44510350
0.64840455 4.54686005 7.73889333
6.62893262 15.00756381 5.80250298
4.72423318 14.96582395 2.26887987
6.39279381 4.51910912 5.86305617
4.47980044 4.50222186 2.33962821
6.60732498 14.94358426 0.47433993
4.54966462 15.10380362 8.04421134
6.39468353 4.49598984 0.44364708
4.47799739 4.53262672 7.74270078
0.09762682 15.04492097 1.62131012
7.15298935 4.43647327 6.51542584
1.40380337 4.40148006 1.68874064
2.01356091 15.04141683 1.15697894
0.63199210 15.88876412 7.69496709
7.15307893 4.40587314 1.09583740
1.41072774 4.45233583 7.09042030
7.28534603 15.73897484 5.75727649
3.94224179 15.06850624 1.62939288
3.32168909 4.42362073 6.51176697
5.23831600 4.41146973 1.68778902
5.84766119 15.04352828 1.14079891
3.32165399 4.40798940 1.09668465
5.23927465 4.44490690 7.09188430
3.39256817 19.01213166 7.02303953
3.48269304 17.40541272 6.95582261
6.09730031 17.19674154 7.81139741
2.27328076 17.23635577 4.17219891
4.17107108 17.23917407 9.50911835
1.06664835 16.84314499 6.24121770
3.33485889 19.91126951 7.16624330
4.33507537 17.57492173 5.22127017
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2363
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102772E+04 (-0.1160259E+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 = 23658.32527188
-Hartree energ DENC = -37835.88885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13243626
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02168997
eigenvalues EBANDS = -529.90619145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.77170723 eV
energy without entropy = 2102.75001726 energy(sigma->0) = 2102.76447724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239885E+04 (-0.2152867E+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 = 23658.32527188
-Hartree energ DENC = -37835.88885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13243626
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00192991
eigenvalues EBANDS = -2769.77106823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.11292961 eV
energy without entropy = -137.11485953 energy(sigma->0) = -137.11357292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3266232E+03 (-0.3219895E+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 = 23658.32527188
-Hartree energ DENC = -37835.88885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13243626
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02872641
eigenvalues EBANDS = -3096.36358175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.73609946 eV
energy without entropy = -463.70737305 energy(sigma->0) = -463.72652399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1311549E+02 (-0.1306716E+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 = 23658.32527188
-Hartree energ DENC = -37835.88885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13243626
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02977231
eigenvalues EBANDS = -3109.47802382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.85158743 eV
energy without entropy = -476.82181512 energy(sigma->0) = -476.84166333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4642965E+00 (-0.4640119E+00)
number of electron 325.9999877 magnetization
augmentation part 12.2589730 magnetization
Broyden mixing:
rms(total) = 0.42768E+01 rms(broyden)= 0.42734E+01
rms(prec ) = 0.44731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -37835.88885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13243626
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02979814
eigenvalues EBANDS = -3109.94229453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.31588396 eV
energy without entropy = -477.28608583 energy(sigma->0) = -477.30595125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2946399E+02 (-0.1481859E+02)
number of electron 325.9999869 magnetization
augmentation part 9.3667014 magnetization
Broyden mixing:
rms(total) = 0.27211E+01 rms(broyden)= 0.27185E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38243.67944292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66084780
PAW double counting = 19855.05761973 -19186.23097893
entropy T*S EENTRO = 0.02766197
eigenvalues EBANDS = -2692.89475082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.85189708 eV
energy without entropy = -447.87955906 energy(sigma->0) = -447.86111774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2636368E+01 (-0.2589132E+01)
number of electron 325.9999886 magnetization
augmentation part 8.8956190 magnetization
Broyden mixing:
rms(total) = 0.12518E+01 rms(broyden)= 0.12515E+01
rms(prec ) = 0.12796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38284.68464074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25619271
PAW double counting = 26675.92583371 -26006.88906680
entropy T*S EENTRO = -0.03061233
eigenvalues EBANDS = -2653.00038207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21552944 eV
energy without entropy = -445.18491710 energy(sigma->0) = -445.20532532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2792835E+00 (-0.5915117E+00)
number of electron 325.9999897 magnetization
augmentation part 9.3900903 magnetization
Broyden mixing:
rms(total) = 0.75214E+00 rms(broyden)= 0.74956E+00
rms(prec ) = 0.82618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
1.8488 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38291.68717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.02530055
PAW double counting = 30600.99828287 -29931.37513101
entropy T*S EENTRO = -0.05178204
eigenvalues EBANDS = -2648.05289128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93624598 eV
energy without entropy = -444.88446394 energy(sigma->0) = -444.91898530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1697539E+01 (-0.3037118E+01)
number of electron 325.9999873 magnetization
augmentation part 9.0353768 magnetization
Broyden mixing:
rms(total) = 0.71771E+00 rms(broyden)= 0.71393E+00
rms(prec ) = 0.78692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.1509 0.8955 0.8955 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38332.78327213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17372410
PAW double counting = 33410.99713344 -32741.89697813
entropy T*S EENTRO = 0.01437880
eigenvalues EBANDS = -2612.34591759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.63378542 eV
energy without entropy = -446.64816422 energy(sigma->0) = -446.63857835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9507204E+00 (-0.1305718E+00)
number of electron 325.9999874 magnetization
augmentation part 9.0104416 magnetization
Broyden mixing:
rms(total) = 0.58343E+00 rms(broyden)= 0.58324E+00
rms(prec ) = 0.65025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.2875 1.0847 1.0847 0.6898 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38343.74581536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12006658
PAW double counting = 34309.26509265 -33640.08683750
entropy T*S EENTRO = 0.00368774
eigenvalues EBANDS = -2601.44640523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68306503 eV
energy without entropy = -445.68675277 energy(sigma->0) = -445.68429428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1020155E+01 (-0.1932400E+00)
number of electron 325.9999883 magnetization
augmentation part 9.1790984 magnetization
Broyden mixing:
rms(total) = 0.98743E-01 rms(broyden)= 0.96012E-01
rms(prec ) = 0.10645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.4424 1.0962 1.0962 0.7058 0.7058 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38344.95406378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05356792
PAW double counting = 34288.25185391 -33618.70602623
entropy T*S EENTRO = -0.02697222
eigenvalues EBANDS = -2599.48841532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66290963 eV
energy without entropy = -444.63593742 energy(sigma->0) = -444.65391889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4433465E-01 (-0.3837651E-01)
number of electron 325.9999885 magnetization
augmentation part 9.2260988 magnetization
Broyden mixing:
rms(total) = 0.91102E-01 rms(broyden)= 0.90383E-01
rms(prec ) = 0.94279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.4262 1.1077 1.1077 0.7849 0.7849 0.6930 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38349.11280975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37880244
PAW double counting = 34460.59290888 -33791.04210082
entropy T*S EENTRO = -0.03960469
eigenvalues EBANDS = -2595.69158643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70724429 eV
energy without entropy = -444.66763960 energy(sigma->0) = -444.69404272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1863503E-01 (-0.2452364E-02)
number of electron 325.9999888 magnetization
augmentation part 9.2649719 magnetization
Broyden mixing:
rms(total) = 0.17463E+00 rms(broyden)= 0.17400E+00
rms(prec ) = 0.19368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.5358 1.5607 0.9061 0.9061 0.9584 0.9584 0.6686 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38350.57225169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44516925
PAW double counting = 34477.66352445 -33808.11473844
entropy T*S EENTRO = -0.05912054
eigenvalues EBANDS = -2594.29560844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72587932 eV
energy without entropy = -444.66675878 energy(sigma->0) = -444.70617247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4126449E-01 (-0.3551269E-01)
number of electron 325.9999880 magnetization
augmentation part 9.1271866 magnetization
Broyden mixing:
rms(total) = 0.21738E+00 rms(broyden)= 0.21520E+00
rms(prec ) = 0.24915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.4652 2.2727 0.9894 0.9894 0.7931 0.7931 0.7943 0.7943 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38353.67020350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77148467
PAW double counting = 34601.75604129 -33932.27213692
entropy T*S EENTRO = -0.02173962
eigenvalues EBANDS = -2591.53773582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76714381 eV
energy without entropy = -444.74540419 energy(sigma->0) = -444.75989727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2929028E-01 (-0.2972304E-02)
number of electron 325.9999881 magnetization
augmentation part 9.1363122 magnetization
Broyden mixing:
rms(total) = 0.16770E+00 rms(broyden)= 0.16770E+00
rms(prec ) = 0.19136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.6682 2.4010 0.7627 0.7627 1.0190 1.0190 0.8288 0.8288 0.5566 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38355.31064301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82885176
PAW double counting = 34589.00456291 -33919.51849762
entropy T*S EENTRO = -0.02214016
eigenvalues EBANDS = -2589.92713350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73785353 eV
energy without entropy = -444.71571337 energy(sigma->0) = -444.73047348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2300856E-01 (-0.3332557E-02)
number of electron 325.9999882 magnetization
augmentation part 9.1649673 magnetization
Broyden mixing:
rms(total) = 0.97783E-01 rms(broyden)= 0.97569E-01
rms(prec ) = 0.11062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.6546 2.4195 0.8699 0.8699 1.0330 1.0330 0.8090 0.8090 0.7646 0.5997
0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38355.73560846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82867536
PAW double counting = 34565.68387123 -33896.16701491
entropy T*S EENTRO = -0.02240004
eigenvalues EBANDS = -2589.50951424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71484497 eV
energy without entropy = -444.69244492 energy(sigma->0) = -444.70737829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2965771E-02 (-0.1670106E-02)
number of electron 325.9999884 magnetization
augmentation part 9.2011101 magnetization
Broyden mixing:
rms(total) = 0.15736E-01 rms(broyden)= 0.12347E-01
rms(prec ) = 0.14166E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.7117 2.5216 0.8971 0.8971 0.7860 0.7860 1.0334 1.0334 0.8281 0.8281
0.6694 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.03403646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81483344
PAW double counting = 34539.81521226 -33870.28149123
entropy T*S EENTRO = -0.03821056
eigenvalues EBANDS = -2589.19533273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71187920 eV
energy without entropy = -444.67366863 energy(sigma->0) = -444.69914234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3647725E-02 (-0.3688271E-03)
number of electron 325.9999885 magnetization
augmentation part 9.2072414 magnetization
Broyden mixing:
rms(total) = 0.16928E-01 rms(broyden)= 0.16650E-01
rms(prec ) = 0.19445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.6294 2.6294 0.8943 0.8943 0.8293 0.8293 1.1024 0.9485 0.9485 0.8123
0.8123 0.5107 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.19257219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80945275
PAW double counting = 34521.97015505 -33852.43552897
entropy T*S EENTRO = -0.04006647
eigenvalues EBANDS = -2589.03411317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71552692 eV
energy without entropy = -444.67546045 energy(sigma->0) = -444.70217143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1785992E-02 (-0.1097630E-03)
number of electron 325.9999885 magnetization
augmentation part 9.2174909 magnetization
Broyden mixing:
rms(total) = 0.35304E-01 rms(broyden)= 0.35216E-01
rms(prec ) = 0.40718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.9627 2.4681 1.1417 1.1417 0.9307 0.9307 1.0659 1.0659 0.8120 0.8120
0.7786 0.6257 0.6257 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.30690001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80336298
PAW double counting = 34505.92517280 -33836.38948943
entropy T*S EENTRO = -0.04366590
eigenvalues EBANDS = -2588.91293944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71731291 eV
energy without entropy = -444.67364701 energy(sigma->0) = -444.70275761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.8505414E-04 (-0.7701582E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2059604 magnetization
Broyden mixing:
rms(total) = 0.53237E-02 rms(broyden)= 0.46437E-02
rms(prec ) = 0.64215E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
3.3572 2.4761 1.9277 0.9104 0.9104 0.8137 0.8137 1.0560 1.0560 1.0394
1.0394 0.6853 0.5990 0.5990 0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.70608688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83281868
PAW double counting = 34513.65669476 -33844.13067894
entropy T*S EENTRO = -0.03771778
eigenvalues EBANDS = -2588.53957389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71739797 eV
energy without entropy = -444.67968019 energy(sigma->0) = -444.70482537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2344398E-02 (-0.4980733E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2069740 magnetization
Broyden mixing:
rms(total) = 0.89300E-02 rms(broyden)= 0.89292E-02
rms(prec ) = 0.10410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
3.1851 2.5072 2.5072 0.9268 0.9268 0.8291 0.8291 0.9873 0.9873 0.9815
0.9815 0.8117 0.6255 0.6255 0.5950 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38357.04360419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84651269
PAW double counting = 34511.74264469 -33842.22198161
entropy T*S EENTRO = -0.03887809
eigenvalues EBANDS = -2588.21158195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71974237 eV
energy without entropy = -444.68086428 energy(sigma->0) = -444.70678300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5140867E-03 (-0.1436078E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2056321 magnetization
Broyden mixing:
rms(total) = 0.52782E-02 rms(broyden)= 0.52604E-02
rms(prec ) = 0.61153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.1634 2.5789 2.4420 0.9408 0.9408 1.0090 1.0090 0.9397 0.9397 0.8057
0.8057 0.8739 0.8739 0.6746 0.5594 0.5594 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.95455888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84229406
PAW double counting = 34510.31451023 -33840.79196177
entropy T*S EENTRO = -0.03811578
eigenvalues EBANDS = -2588.29957039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72025645 eV
energy without entropy = -444.68214068 energy(sigma->0) = -444.70755120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6156534E-03 (-0.1700517E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2075228 magnetization
Broyden mixing:
rms(total) = 0.94266E-02 rms(broyden)= 0.94191E-02
rms(prec ) = 0.10900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
3.3871 2.8885 2.3426 1.4562 0.9235 0.9235 1.1096 1.1096 0.8182 0.8182
1.0600 0.9239 0.9239 0.6768 0.6768 0.5900 0.5900 0.4728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.83173881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83617680
PAW double counting = 34509.72875028 -33840.20149468
entropy T*S EENTRO = -0.03906748
eigenvalues EBANDS = -2588.42064429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72087211 eV
energy without entropy = -444.68180463 energy(sigma->0) = -444.70784962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6955125E-03 (-0.1131349E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2082485 magnetization
Broyden mixing:
rms(total) = 0.10407E-01 rms(broyden)= 0.10406E-01
rms(prec ) = 0.11914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
4.5163 2.6044 2.1616 2.1616 0.9363 0.9363 0.9214 0.9214 0.8167 0.8167
1.0884 0.9542 0.9542 0.8739 0.8739 0.6548 0.5992 0.5992 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.72247894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83170273
PAW double counting = 34510.19970153 -33840.67036037
entropy T*S EENTRO = -0.03914711
eigenvalues EBANDS = -2588.52813155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72156762 eV
energy without entropy = -444.68242051 energy(sigma->0) = -444.70851858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1802425E-03 (-0.1345215E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2044586 magnetization
Broyden mixing:
rms(total) = 0.18295E-02 rms(broyden)= 0.15379E-02
rms(prec ) = 0.16499E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
5.3677 2.5827 2.3009 2.3009 0.9386 0.9386 1.0612 1.0612 1.2509 1.2509
0.8180 0.8180 0.9485 0.9485 0.7461 0.7461 0.7518 0.5930 0.5930 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.73670267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83685467
PAW double counting = 34513.40144699 -33843.87484819
entropy T*S EENTRO = -0.03712472
eigenvalues EBANDS = -2588.51852002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72174786 eV
energy without entropy = -444.68462315 energy(sigma->0) = -444.70937296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1586921E-03 (-0.8442567E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2050907 magnetization
Broyden mixing:
rms(total) = 0.17747E-02 rms(broyden)= 0.17736E-02
rms(prec ) = 0.20622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
6.4081 2.8769 2.3884 1.7785 1.7785 0.9396 0.9396 1.0651 1.0651 1.0376
1.0376 0.8183 0.8183 0.8352 0.8352 0.7709 0.7709 0.6831 0.5896 0.5896
0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.70475401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83736803
PAW double counting = 34514.79058331 -33845.26482562
entropy T*S EENTRO = -0.03755263
eigenvalues EBANDS = -2588.54987172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72190655 eV
energy without entropy = -444.68435392 energy(sigma->0) = -444.70938901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5218132E-04 (-0.1144214E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2040716 magnetization
Broyden mixing:
rms(total) = 0.12928E-02 rms(broyden)= 0.12655E-02
rms(prec ) = 0.13992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
6.8829 2.5992 2.3206 2.3206 1.3323 0.9412 0.9412 1.0882 1.0882 1.0963
0.9919 0.9919 0.8186 0.8186 0.9210 0.9210 0.7305 0.7305 0.6995 0.5933
0.5933 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.68597025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83856972
PAW double counting = 34515.76817343 -33846.24299827
entropy T*S EENTRO = -0.03704329
eigenvalues EBANDS = -2588.56983617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72195874 eV
energy without entropy = -444.68491545 energy(sigma->0) = -444.70961097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1402069E-04 (-0.4983800E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2044183 magnetization
Broyden mixing:
rms(total) = 0.69056E-03 rms(broyden)= 0.68181E-03
rms(prec ) = 0.79644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
7.1307 2.7122 2.7122 2.3574 0.9410 0.9410 1.1408 1.1408 1.2295 1.2295
1.1443 1.1443 0.8170 0.8170 0.9038 0.9038 0.7440 0.7440 0.5904 0.5904
0.7162 0.6588 0.4743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.67724982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83870527
PAW double counting = 34515.33382239 -33845.80846771
entropy T*S EENTRO = -0.03736252
eigenvalues EBANDS = -2588.57856645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72197276 eV
energy without entropy = -444.68461024 energy(sigma->0) = -444.70951858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2755045E-04 (-0.4372732E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2041899 magnetization
Broyden mixing:
rms(total) = 0.28563E-03 rms(broyden)= 0.28112E-03
rms(prec ) = 0.30587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
7.4145 2.7189 2.7189 2.5402 1.5857 1.5857 1.1446 1.1446 0.9407 0.9407
1.0184 1.0184 0.8189 0.8189 0.9271 0.9271 0.8539 0.8539 0.6856 0.6694
0.6694 0.5918 0.5918 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.62383103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83799118
PAW double counting = 34515.26908096 -33845.74354853
entropy T*S EENTRO = -0.03722455
eigenvalues EBANDS = -2588.63161442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72200031 eV
energy without entropy = -444.68477576 energy(sigma->0) = -444.70959212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1497191E-04 (-0.1245036E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2043791 magnetization
Broyden mixing:
rms(total) = 0.53678E-03 rms(broyden)= 0.53477E-03
rms(prec ) = 0.62192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
7.5689 3.1233 2.5009 2.5009 2.4274 1.2021 1.2021 0.9404 0.9404 1.0898
1.0898 0.8178 0.8178 1.0938 1.0938 1.0220 0.8957 0.8957 0.7930 0.7259
0.7259 0.5908 0.5908 0.6289 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.58540277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83698596
PAW double counting = 34514.44720567 -33844.92151197
entropy T*S EENTRO = -0.03732630
eigenvalues EBANDS = -2588.66911195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72201528 eV
energy without entropy = -444.68468898 energy(sigma->0) = -444.70957318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9954234E-05 (-0.1337329E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2043791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23658.32527188
-Hartree energ DENC = -38356.54976497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83620524
PAW double counting = 34514.00770382 -33844.48180004
entropy T*S EENTRO = -0.03731911
eigenvalues EBANDS = -2588.70419626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72202523 eV
energy without entropy = -444.68470612 energy(sigma->0) = -444.70958553
--------------------------------------------------------------------------------------------------------
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 -89.7256 2 -89.7527 3 -89.7223 4 -89.7310 5 -89.8703
6 -89.8379 7 -89.5816 8 -90.0726 9 -89.5916 10 -90.0648
11 -90.6978 12 -89.6968 13 -89.7419 14 -89.7196 15 -89.8155
16 -89.8748 17 -89.9559 18 -89.7207 19 -90.0581 20 -89.7599
21 -90.0715 22 -89.7248 23 -89.7662 24 -89.7284 25 -89.7209
26 -89.9501 27 -89.9079 28 -89.5812 29 -90.0748 30 -89.6092
31 -90.0696 32 -89.6994 33 -89.7481 34 -89.7067 35 -89.7880
36 -89.8711 37 -90.0750 38 -89.7526 39 -90.0585 40 -89.7737
41 -90.0700 42 -90.5775 43 -76.4140 44 -76.6426 45 -76.8560
46 -76.8566 47 -76.5755 48 -75.9528 49 -76.8590 50 -76.8622
51 -76.3171 52 -76.6616 53 -76.8516 54 -76.8584 55 -76.6067
56 -76.6884 57 -76.8599 58 -76.8529 59 -39.8129 60 -40.1663
61 -40.1941 62 -39.7086 63 -40.1906 64 -40.1920 65 -40.1682
66 -40.1249 67 -39.7628 68 -40.1743 69 -40.1925 70 -39.7391
71 -40.1944 72 -40.1610 73 -39.0221 74 -69.2381 75 -80.8617
76 -80.1155 77 -80.7237 78 -80.7921 79 -78.2948 80 -79.7735
E-fermi : -0.7402 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2615 2.00000
2 -25.0721 2.00000
3 -24.7378 2.00000
4 -24.2039 2.00000
5 -23.0548 2.00000
6 -22.9248 2.00000
7 -21.5949 2.00000
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10 -21.0654 2.00000
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14 -20.8607 2.00000
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16 -20.7572 2.00000
17 -20.6252 2.00000
18 -20.5647 2.00000
19 -20.5466 2.00000
20 -20.3223 2.00000
21 -20.2504 2.00000
22 -20.0795 2.00000
23 -15.7087 2.00000
24 -12.2506 2.00000
25 -11.5747 2.00000
26 -11.2585 2.00000
27 -11.1741 2.00000
28 -10.8675 2.00000
29 -10.8055 2.00000
30 -10.6209 2.00000
31 -10.5141 2.00000
32 -10.3593 2.00000
33 -10.3100 2.00000
34 -10.2110 2.00000
35 -10.1802 2.00000
36 -10.1167 2.00000
37 -10.0700 2.00000
38 -9.9681 2.00000
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40 -9.9107 2.00000
41 -9.6266 2.00000
42 -9.5737 2.00000
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48 -9.0433 2.00000
49 -8.9610 2.00000
50 -8.7684 2.00000
51 -8.7398 2.00000
52 -8.6083 2.00000
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54 -8.3991 2.00000
55 -8.2594 2.00000
56 -8.0238 2.00000
57 -7.9920 2.00000
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60 -7.6713 2.00000
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62 -7.5233 2.00000
63 -7.4959 2.00000
64 -7.4013 2.00000
65 -7.1529 2.00000
66 -7.0347 2.00000
67 -7.0001 2.00000
68 -6.9271 2.00000
69 -6.8741 2.00000
70 -6.8305 2.00000
71 -6.8075 2.00000
72 -6.7661 2.00000
73 -6.7285 2.00000
74 -6.6452 2.00000
75 -6.6018 2.00000
76 -6.5503 2.00000
77 -6.3984 2.00000
78 -6.2335 2.00000
79 -6.1976 2.00000
80 -6.1366 2.00000
81 -5.9663 2.00000
82 -5.8136 2.00000
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84 -5.7028 2.00000
85 -5.6761 2.00000
86 -5.6109 2.00000
87 -5.5939 2.00000
88 -5.5419 2.00000
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91 -5.4171 2.00000
92 -5.2217 2.00000
93 -5.1803 2.00000
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95 -5.0575 2.00000
96 -4.9630 2.00000
97 -4.8930 2.00000
98 -4.8829 2.00000
99 -4.8775 2.00000
100 -4.8023 2.00000
101 -4.7342 2.00000
102 -4.7019 2.00000
103 -4.6315 2.00000
104 -4.5997 2.00000
105 -4.5582 2.00000
106 -4.5221 2.00000
107 -4.5171 2.00000
108 -4.4724 2.00000
109 -4.4294 2.00000
110 -4.4047 2.00000
111 -4.3525 2.00000
112 -4.3212 2.00000
113 -4.3026 2.00000
114 -4.2811 2.00000
115 -4.2123 2.00000
116 -4.1830 2.00000
117 -4.0949 2.00000
118 -4.0443 2.00000
119 -4.0223 2.00000
120 -3.9954 2.00000
121 -3.9808 2.00000
122 -3.9061 2.00000
123 -3.8300 2.00000
124 -3.7078 2.00000
125 -3.6492 2.00000
126 -3.6175 2.00000
127 -3.5861 2.00000
128 -3.5408 2.00000
129 -3.4699 2.00000
130 -3.4030 2.00000
131 -3.3787 2.00000
132 -3.3349 2.00000
133 -3.2975 2.00000
134 -3.2601 2.00000
135 -3.2238 2.00000
136 -3.0722 2.00000
137 -3.0321 2.00000
138 -2.5679 2.00000
139 -2.5247 2.00000
140 -2.5149 2.00000
141 -2.4858 2.00000
142 -2.4432 2.00000
143 -2.3413 2.00000
144 -2.2586 2.00000
145 -2.2315 2.00000
146 -2.2167 2.00000
147 -2.2021 2.00000
148 -2.1825 2.00000
149 -2.1312 2.00000
150 -2.1228 2.00000
151 -2.1087 2.00000
152 -2.0522 2.00000
153 -1.9644 2.00000
154 -1.9165 2.00000
155 -1.8506 2.00000
156 -1.8334 2.00000
157 -1.7261 2.00000
158 -1.6492 2.00000
159 -1.5289 2.00000
160 -1.3320 2.00023
161 -1.0639 2.04443
162 -0.8474 1.77858
163 -0.6902 0.59149
164 -0.5361 -0.05421
165 0.4150 -0.00000
166 0.7401 -0.00000
167 0.7470 -0.00000
168 0.8139 -0.00000
169 0.8166 -0.00000
170 0.8178 -0.00000
171 0.9852 -0.00000
172 1.0165 -0.00000
173 1.0679 -0.00000
174 1.0964 -0.00000
175 1.1729 -0.00000
176 1.3020 -0.00000
177 1.3413 -0.00000
178 1.4819 -0.00000
179 1.6490 -0.00000
180 1.7101 -0.00000
181 1.7949 -0.00000
182 1.8145 -0.00000
183 2.1728 -0.00000
184 2.1832 -0.00000
185 2.2515 -0.00000
186 2.3359 -0.00000
187 2.3388 -0.00000
188 2.3898 -0.00000
189 2.5025 -0.00000
190 2.5347 -0.00000
191 2.5825 -0.00000
192 2.5892 -0.00000
193 2.6268 -0.00000
194 2.6500 -0.00000
195 2.6834 -0.00000
196 2.9115 -0.00000
197 2.9214 -0.00000
198 2.9860 -0.00000
199 3.0971 -0.00000
200 3.2226 -0.00000
201 3.2803 -0.00000
202 3.2963 -0.00000
203 3.3040 -0.00000
204 3.3375 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2591 2.00000
2 -25.0732 2.00000
3 -24.7374 2.00000
4 -24.2031 2.00000
5 -23.0542 2.00000
6 -22.9238 2.00000
7 -21.4384 2.00000
8 -21.4358 2.00000
9 -21.4050 2.00000
10 -21.4029 2.00000
11 -21.2660 2.00000
12 -21.2465 2.00000
13 -20.7565 2.00000
14 -20.7457 2.00000
15 -20.7436 2.00000
16 -20.7064 2.00000
17 -20.7034 2.00000
18 -20.5474 2.00000
19 -20.4236 2.00000
20 -20.4088 2.00000
21 -20.3146 2.00000
22 -20.0821 2.00000
23 -15.7077 2.00000
24 -11.7223 2.00000
25 -11.7164 2.00000
26 -11.0978 2.00000
27 -11.0904 2.00000
28 -10.8772 2.00000
29 -10.8368 2.00000
30 -10.7128 2.00000
31 -10.7072 2.00000
32 -10.6380 2.00000
33 -10.5497 2.00000
34 -10.4243 2.00000
35 -10.4198 2.00000
36 -10.2493 2.00000
37 -10.1840 2.00000
38 -10.1756 2.00000
39 -10.1537 2.00000
40 -9.6782 2.00000
41 -9.5996 2.00000
42 -9.5784 2.00000
43 -9.4666 2.00000
44 -9.4446 2.00000
45 -9.3191 2.00000
46 -9.2794 2.00000
47 -9.2741 2.00000
48 -9.2243 2.00000
49 -9.1808 2.00000
50 -8.6711 2.00000
51 -8.5674 2.00000
52 -8.5504 2.00000
53 -8.3413 2.00000
54 -8.3313 2.00000
55 -8.2609 2.00000
56 -8.1707 2.00000
57 -7.9953 2.00000
58 -7.8448 2.00000
59 -7.6841 2.00000
60 -7.4304 2.00000
61 -7.4211 2.00000
62 -7.3801 2.00000
63 -7.3386 2.00000
64 -7.2687 2.00000
65 -7.2105 2.00000
66 -7.1643 2.00000
67 -6.9831 2.00000
68 -6.8093 2.00000
69 -6.7808 2.00000
70 -6.7450 2.00000
71 -6.6004 2.00000
72 -6.5327 2.00000
73 -6.5247 2.00000
74 -6.3492 2.00000
75 -6.2452 2.00000
76 -6.0526 2.00000
77 -5.9304 2.00000
78 -5.8774 2.00000
79 -5.8574 2.00000
80 -5.8320 2.00000
81 -5.7784 2.00000
82 -5.7483 2.00000
83 -5.6897 2.00000
84 -5.6382 2.00000
85 -5.5832 2.00000
86 -5.5603 2.00000
87 -5.4120 2.00000
88 -5.3590 2.00000
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90 -5.3109 2.00000
91 -5.2519 2.00000
92 -5.2503 2.00000
93 -5.2432 2.00000
94 -5.1304 2.00000
95 -5.0999 2.00000
96 -5.0615 2.00000
97 -5.0230 2.00000
98 -4.9455 2.00000
99 -4.9045 2.00000
100 -4.8855 2.00000
101 -4.8527 2.00000
102 -4.8058 2.00000
103 -4.7960 2.00000
104 -4.7855 2.00000
105 -4.6986 2.00000
106 -4.6512 2.00000
107 -4.5749 2.00000
108 -4.4877 2.00000
109 -4.4329 2.00000
110 -4.4204 2.00000
111 -4.3819 2.00000
112 -4.3738 2.00000
113 -4.3440 2.00000
114 -4.2902 2.00000
115 -4.2588 2.00000
116 -4.2182 2.00000
117 -4.1724 2.00000
118 -4.1272 2.00000
119 -4.0810 2.00000
120 -4.0486 2.00000
121 -4.0342 2.00000
122 -3.9024 2.00000
123 -3.8903 2.00000
124 -3.8274 2.00000
125 -3.7857 2.00000
126 -3.7635 2.00000
127 -3.7031 2.00000
128 -3.6464 2.00000
129 -3.6130 2.00000
130 -3.5410 2.00000
131 -3.4860 2.00000
132 -3.3182 2.00000
133 -3.2891 2.00000
134 -3.2399 2.00000
135 -3.2339 2.00000
136 -3.1615 2.00000
137 -3.1442 2.00000
138 -3.1044 2.00000
139 -2.9900 2.00000
140 -2.9679 2.00000
141 -2.9298 2.00000
142 -2.8819 2.00000
143 -2.8010 2.00000
144 -2.7712 2.00000
145 -2.5889 2.00000
146 -2.5023 2.00000
147 -2.4861 2.00000
148 -2.4608 2.00000
149 -2.2657 2.00000
150 -2.2170 2.00000
151 -2.2081 2.00000
152 -2.1075 2.00000
153 -2.0887 2.00000
154 -2.0739 2.00000
155 -2.0257 2.00000
156 -1.9258 2.00000
157 -1.9142 2.00000
158 -1.8092 2.00000
159 -1.7668 2.00000
160 -1.7333 2.00000
161 -1.7274 2.00000
162 -1.5861 2.00000
163 -1.5694 2.00000
164 -0.6927 0.61065
165 0.4881 -0.00000
166 0.4981 -0.00000
167 0.9525 -0.00000
168 0.9541 -0.00000
169 1.6352 -0.00000
170 1.6760 -0.00000
171 1.7089 -0.00000
172 1.7280 -0.00000
173 1.7542 -0.00000
174 1.7665 -0.00000
175 1.8981 -0.00000
176 1.9061 -0.00000
177 2.0805 -0.00000
178 2.1079 -0.00000
179 2.2928 -0.00000
180 2.3063 -0.00000
181 2.3572 -0.00000
182 2.3804 -0.00000
183 2.4732 -0.00000
184 2.4824 -0.00000
185 2.4868 -0.00000
186 2.5079 -0.00000
187 2.5186 -0.00000
188 2.5284 -0.00000
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190 2.7185 -0.00000
191 2.7469 -0.00000
192 2.7893 -0.00000
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195 3.4263 -0.00000
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197 3.5103 -0.00000
198 3.5489 -0.00000
199 3.5951 -0.00000
200 3.6010 -0.00000
201 3.6286 -0.00000
202 3.6489 -0.00000
203 3.6973 -0.00000
204 3.7504 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2609 2.00000
2 -25.0716 2.00000
3 -24.7374 2.00000
4 -24.2035 2.00000
5 -23.0543 2.00000
6 -22.9243 2.00000
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8 -21.5694 2.00000
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10 -21.0647 2.00000
11 -21.0635 2.00000
12 -21.0622 2.00000
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14 -20.8606 2.00000
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16 -20.7581 2.00000
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19 -20.5462 2.00000
20 -20.3213 2.00000
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85 -5.6709 2.00000
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90 -5.3342 2.00000
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95 -5.2426 2.00000
96 -5.1923 2.00000
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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 29785.96990-35438.84003 29311.12968 146.35549 -22.10342 24.69211
Hartree 34208.69891-29101.45021 33249.13348 70.58514 -6.07113 33.97707
E(xc) -1328.23109 -1329.36513 -1327.30196 0.33661 -0.15391 -0.13626
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augment -22.35592 -20.28593 -24.87856 -0.43386 0.29961 1.50450
Kinetic 4574.53089 4545.14758 4495.66583 -5.05532 7.46207 6.28894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3650121 -20.2199707 -19.5903018 -2.6287159 1.3008347 -0.7249599
in kB -1.8015650 -15.4027082 -14.9230533 -2.0024433 0.9909202 -0.5522434
external PRESSURE = -10.7091088 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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0.259E+02 0.627E+03 0.500E+02 -.495E+02 -.648E+03 -.564E+02 0.236E+02 0.210E+02 0.633E+01 0.964E-05 0.362E-02 -.304E-03
0.261E+02 0.627E+03 -.497E+02 -.499E+02 -.648E+03 0.562E+02 0.238E+02 0.208E+02 -.648E+01 -.204E-06 0.292E-02 -.150E-03
-.402E+02 -.451E+03 0.690E+01 0.618E+02 0.473E+03 -.138E+02 -.217E+02 -.218E+02 0.688E+01 0.232E-03 -.716E-02 -.244E-03
-.750E+01 -.201E+03 -.192E+02 0.499E+01 0.195E+03 0.133E+01 0.261E+01 0.533E+01 0.180E+02 0.252E-02 -.129E-01 0.397E-02
0.261E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.208E+02 0.641E+01 -.739E-05 0.298E-02 0.236E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.205E+02 -.593E+01 -.673E-05 0.367E-02 0.224E-03
0.403E+02 -.866E+02 0.308E+02 -.454E+02 0.876E+02 -.352E+02 0.506E+01 -.994E+00 0.442E+01 -.424E-04 -.115E-02 -.149E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.809E+00 -.467E+01 0.905E-05 0.621E-03 -.133E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.862E+00 0.470E+01 0.829E-05 0.493E-03 -.861E-05
0.400E+02 -.845E+02 -.282E+02 -.449E+02 0.855E+02 0.324E+02 0.498E+01 -.999E+00 -.433E+01 -.105E-03 -.116E-02 -.330E-04
0.243E+02 -.116E+03 0.208E+02 -.268E+02 0.122E+03 -.278E+02 0.207E+01 -.592E+01 0.615E+01 -.448E-03 -.143E-02 0.342E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.867E+00 -.470E+01 -.680E-05 0.498E-03 0.167E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.890E+00 0.464E+01 -.204E-04 0.620E-03 0.198E-04
-.304E+02 -.118E+03 0.233E+02 0.355E+02 0.124E+03 -.236E+02 -.517E+01 -.605E+01 0.166E+00 0.152E-03 -.138E-02 -.130E-03
0.368E+02 -.832E+02 0.287E+02 -.419E+02 0.841E+02 -.329E+02 0.507E+01 -.924E+00 0.428E+01 -.498E-04 -.120E-02 -.181E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 0.200E-05 0.617E-03 -.193E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.872E+00 0.470E+01 0.519E-05 0.492E-03 -.885E-05
0.334E+02 -.839E+02 -.326E+02 -.383E+02 0.848E+02 0.370E+02 0.488E+01 -.906E+00 -.440E+01 0.536E-05 -.117E-02 -.648E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 -.842E-06 0.495E-03 0.217E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.843E+00 0.465E+01 -.764E-05 0.623E-03 0.101E-04
0.523E+00 -.487E+02 0.626E+01 0.154E+00 0.368E+02 -.808E+01 -.583E+00 0.917E+01 0.149E+01 -.387E-03 0.241E-02 0.461E-03
0.412E+02 -.540E+03 -.872E+02 -.482E+02 0.554E+03 0.907E+02 0.680E+01 -.149E+02 -.375E+01 -.359E-02 -.224E-02 0.379E-02
-.213E+03 -.799E+03 -.732E+02 0.259E+03 0.814E+03 0.652E+02 -.451E+02 -.158E+02 0.795E+01 0.674E-02 -.578E-02 0.466E-02
0.942E+02 -.800E+03 0.358E+03 -.102E+03 0.818E+03 -.399E+03 0.784E+01 -.183E+02 0.416E+02 -.540E-02 -.540E-02 -.700E-02
0.512E+02 -.798E+03 -.333E+03 -.650E+02 0.815E+03 0.377E+03 0.139E+02 -.169E+02 -.436E+02 0.254E-02 -.520E-02 0.910E-02
0.199E+03 -.751E+03 -.127E+02 -.233E+03 0.762E+03 0.247E+02 0.331E+02 -.988E+01 -.119E+02 -.714E-02 -.734E-02 -.209E-02
0.296E+02 -.867E+03 -.531E+02 -.332E+02 0.922E+03 0.618E+02 0.339E+01 -.518E+02 -.823E+01 -.110E-02 0.938E-02 0.177E-02
-.228E+03 -.797E+03 0.263E+03 0.244E+03 0.808E+03 -.273E+03 -.160E+02 -.119E+02 0.102E+02 0.558E-02 -.242E-02 -.156E-01
-----------------------------------------------------------------------------------------------
-.102E+03 0.521E+02 0.471E+02 -.142E-12 0.114E-11 0.171E-12 0.102E+03 -.520E+02 -.470E+02 -.452E-02 -.118E+00 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50694 7.79326 0.67973 0.002150 -0.000262 -0.012813
6.51151 9.75820 4.81602 0.008306 -0.013208 0.019486
0.75896 7.78711 2.08550 0.001798 -0.004058 0.018343
0.76062 9.71199 3.44254 -0.007649 0.003033 -0.020229
6.58349 13.73077 4.73941 0.000021 0.227662 0.237517
0.78827 13.61399 3.31592 0.002546 0.042110 -0.076300
6.49308 11.62480 0.71975 -0.007323 -0.007633 -0.000149
6.47902 5.82007 4.79091 0.002705 0.000042 0.018967
0.76073 11.61322 2.08180 -0.002041 0.010833 0.005793
0.73017 5.80098 3.40169 0.000695 -0.000300 -0.019370
2.59449 16.66864 5.65582 0.429162 0.460604 -0.481663
6.51111 7.80281 6.12303 0.001569 -0.008587 -0.016719
6.50845 9.73569 10.17600 0.003851 0.012712 0.029012
0.76122 7.83000 7.52465 0.000150 -0.005101 0.016629
0.76867 9.81778 8.80938 -0.007072 -0.025258 -0.015784
6.52702 13.60755 10.29168 -0.109010 0.052756 0.056326
0.78100 13.67076 8.93467 0.042152 2.065634 -0.691814
6.52197 11.75862 6.07807 -0.009973 0.004179 -0.011619
6.47918 5.80072 10.21401 0.001770 0.002993 0.016178
0.77096 11.79875 7.48564 -0.012474 -0.155093 -0.062590
0.73281 5.82917 8.83269 0.002579 0.003438 -0.018555
2.67563 7.79378 0.68124 0.000785 -0.003380 -0.014552
2.68117 9.74306 4.80674 -0.011282 0.004581 0.011680
4.59182 7.79824 2.08489 0.002384 -0.001154 0.022730
4.59978 9.72537 3.44418 0.006363 -0.005660 -0.001650
2.68849 13.65307 4.69478 0.065204 0.613677 0.314617
4.64842 13.70544 3.38533 0.010597 -0.034793 -0.177935
2.70622 11.61920 0.74054 0.003526 0.016509 -0.004919
2.64541 5.81170 4.78932 0.003001 0.004483 0.019407
4.60913 11.67236 2.15314 0.021350 -0.058577 -0.049316
4.56268 5.81045 3.40348 0.002217 0.004035 -0.019339
2.67243 7.79341 6.12177 0.003876 0.002080 -0.022196
2.68853 9.73811 10.18179 -0.007411 0.010902 0.032156
4.59117 7.81213 7.51355 0.003324 0.000580 0.021487
4.59778 9.78964 8.80125 0.000275 0.005129 -0.018928
2.70039 13.59874 10.31617 0.033176 0.092781 0.028058
4.59928 13.69351 8.90191 -0.011869 0.005102 0.049839
2.69008 11.72870 6.08613 0.006054 0.059105 0.014085
2.64843 5.80115 10.21558 0.003971 0.000113 0.014426
4.60601 11.77057 7.48684 0.011180 0.014120 0.038322
4.56321 5.81992 8.83071 0.003832 -0.001432 -0.017351
4.60590 16.72611 8.06933 -0.270768 0.169065 -0.229123
2.59149 14.99363 5.69735 0.667303 0.305548 -0.691048
0.86516 14.93377 2.27207 -0.045666 -0.045902 0.016941
2.56285 4.50788 5.85842 0.003751 0.004817 -0.005091
0.64512 4.49073 2.34046 0.000890 -0.002104 0.003001
2.78320 14.92857 0.50501 -0.016329 -0.095820 -0.039596
0.87065 15.26920 8.38131 0.549691 -2.273594 1.837197
2.56269 4.49622 0.44510 -0.000557 -0.005842 -0.003218
0.64840 4.54686 7.73889 -0.001595 -0.004280 0.001698
6.62893 15.00756 5.80250 -0.014407 -0.169336 -0.177986
4.72423 14.96582 2.26888 -0.114560 -0.020653 0.144302
6.39279 4.51911 5.86306 0.002148 -0.002568 -0.005892
4.47980 4.50222 2.33963 0.001822 0.000532 0.004421
6.60732 14.94358 0.47434 0.000444 -0.075260 -0.043520
4.54966 15.10380 8.04421 0.096434 -0.409333 0.164357
6.39468 4.49599 0.44365 0.000707 -0.004646 -0.002677
4.47800 4.53263 7.74270 0.001730 -0.006154 0.003131
0.09763 15.04492 1.62131 0.030893 -0.024135 0.031847
7.15299 4.43647 6.51543 0.000780 0.005560 -0.001951
1.40380 4.40148 1.68874 0.000301 0.004425 0.001656
2.01356 15.04142 1.15698 0.038029 -0.011503 -0.052511
0.63199 15.88876 7.69497 -0.407210 0.309368 -0.889294
7.15308 4.40587 1.09584 0.001365 0.002181 -0.001617
1.41073 4.45234 7.09042 0.001735 0.003288 -0.000121
7.28535 15.73897 5.75728 -0.123234 -0.107874 -0.156710
3.94224 15.06851 1.62939 0.048215 -0.043624 0.075671
3.32169 4.42362 6.51177 0.002560 0.006222 -0.003432
5.23832 4.41147 1.68779 0.000531 0.004840 0.001137
5.84766 15.04353 1.14080 0.021263 -0.006894 -0.041872
3.32165 4.40799 1.09668 -0.000047 0.004406 0.000264
5.23927 4.44491 7.09188 0.000940 0.001732 0.001091
3.39257 19.01213 7.02304 0.092620 -2.753689 -0.325362
3.48269 17.40541 6.95582 -0.131291 -0.572886 -0.196988
6.09730 17.19674 7.81140 0.133345 0.108960 -0.048384
2.27328 17.23636 4.17220 -0.289130 -0.538304 0.292405
4.17107 17.23917 9.50912 0.021941 0.010585 0.201572
1.06665 16.84314 6.24122 -0.594688 0.323938 0.141330
3.33486 19.91127 7.16624 -0.199945 3.434371 0.480159
4.33508 17.57492 5.22127 -0.004474 -0.920133 0.282946
-----------------------------------------------------------------------------------
total drift: 0.053876 -0.001377 0.081479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7220252332 eV
energy without entropy= -444.6847061196 energy(sigma->0) = -444.70958553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.920 0.162 1.785
6 0.709 0.931 0.152 1.792
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.605 0.887 0.444 1.935
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.918 0.060 1.701
16 0.712 0.920 0.151 1.784
17 0.703 0.887 0.154 1.744
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.056 1.701
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.912 0.157 1.774
27 0.710 0.917 0.150 1.776
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.932 0.058 1.717
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.920 0.151 1.782
37 0.705 0.907 0.164 1.776
38 0.725 0.923 0.056 1.704
39 0.706 0.918 0.149 1.772
40 0.724 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.629 0.965 0.499 2.093
43 1.241 2.939 0.005 4.186
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.933 0.009 4.190
48 1.230 2.961 0.008 4.199
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.940 0.009 4.192
52 1.246 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.932 0.009 4.189
56 1.238 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.150 0.007 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.153 0.010 0.001 0.163
74 1.029 2.023 0.008 3.059
75 1.474 3.753 0.006 5.233
76 1.475 3.743 0.006 5.224
77 1.475 3.749 0.006 5.229
78 1.470 3.764 0.004 5.238
79 1.470 3.780 0.009 5.258
80 1.494 3.624 0.003 5.120
--------------------------------------------------
tot 61.83 110.28 4.96 177.07
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 855.592
User time (sec): 853.581
System time (sec): 2.012
Elapsed time (sec): 855.689
Maximum memory used (kb): 1596580.
Average memory used (kb): N/A
Minor page faults: 174116
Major page faults: 0
Voluntary context switches: 9339