iterations/neb0_image04_iter42_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 17:39:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.39
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.522- 76 1.60 78 1.65 43 1.68 74 1.70
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.849 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.37
17 0.103 0.542 0.823- 48 1.64 36 2.35 16 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.466 0.694- 15 2.38 18 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.35
27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.67 37 2.34 28 2.34 17 2.35
37 0.596 0.540 0.824- 56 1.64 36 2.34 16 2.36 40 2.38
38 0.349 0.465 0.563- 26 2.35 23 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.465 0.693- 37 2.38 38 2.38 35 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.740- 77 1.61 75 1.62 56 1.65 74 1.71
43 0.354 0.592 0.522- 26 1.66 11 1.68
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.588 0.047- 62 1.01 36 1.67
48 0.128 0.599 0.751- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.714- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.596 0.595 0.744- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.027 0.621 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.749 0.657- 79 0.87
74 0.468 0.686 0.631- 11 1.70 42 1.71
75 0.806 0.675 0.720- 42 1.62
76 0.363 0.680 0.383- 11 1.60
77 0.558 0.680 0.877- 42 1.61
78 0.127 0.669 0.547- 11 1.65
79 0.413 0.781 0.679- 73 0.87
80 0.599 0.746 0.509-
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)
0.848293180 0.307024270 0.063053350
0.848946240 0.385098520 0.444840590
0.098298040 0.307002890 0.193036250
0.098629890 0.383131330 0.317876230
0.855686580 0.541118500 0.436864630
0.104489310 0.537610530 0.307859840
0.850363960 0.458901340 0.063838250
0.845067550 0.229271820 0.442188250
0.099959710 0.458509110 0.193533650
0.094909010 0.228522140 0.313886300
0.337298080 0.658409590 0.521606740
0.848749660 0.307667420 0.564490720
0.848991240 0.383442450 0.939015320
0.098885400 0.308139640 0.693715540
0.099461970 0.386530460 0.812107330
0.849449570 0.537982030 0.947877370
0.102533140 0.542303120 0.822750460
0.850037260 0.464000240 0.563193430
0.844971930 0.228451370 0.942751550
0.099195970 0.465516650 0.693907360
0.095114240 0.229264550 0.814917790
0.348324370 0.307038890 0.063057140
0.348413230 0.385646250 0.444970850
0.598262540 0.306913920 0.192901570
0.598713450 0.383089410 0.317901560
0.354437640 0.539133810 0.432760320
0.605238110 0.538130870 0.308160070
0.349809510 0.458209330 0.065878170
0.345050280 0.229103060 0.441975000
0.600576840 0.458720670 0.193729910
0.595132550 0.228594330 0.313961570
0.348622340 0.307759860 0.564104820
0.349313910 0.383535790 0.939432140
0.598532610 0.307933800 0.693610930
0.598851020 0.385907210 0.812283750
0.349282830 0.536723400 0.951490560
0.595938150 0.539762620 0.824073600
0.348722520 0.464750040 0.562816500
0.345115470 0.228407630 0.942773720
0.599032500 0.464624820 0.692560730
0.595062850 0.229188930 0.814785210
0.603571210 0.659459220 0.740425230
0.353899260 0.592445570 0.521684330
0.111150560 0.589587740 0.211793930
0.334010740 0.177900740 0.541244420
0.083671090 0.176871150 0.215928950
0.362466900 0.588491200 0.047063500
0.127930290 0.598742930 0.751259220
0.333800000 0.176908530 0.041117950
0.083995550 0.178482280 0.714468950
0.854674590 0.593718080 0.526355800
0.614326830 0.589800130 0.211325790
0.833812240 0.178110700 0.541501820
0.583966630 0.177003470 0.215883410
0.861466300 0.589559070 0.045250630
0.596285640 0.594556720 0.743561030
0.833904300 0.176949600 0.041046170
0.583914530 0.178309840 0.714687380
0.011405810 0.593452300 0.151320920
0.933144120 0.174650710 0.601556220
0.182709590 0.173229660 0.155857820
0.262579740 0.593937650 0.106254400
0.027425740 0.621359200 0.737939230
0.932915800 0.173324770 0.101159160
0.183456750 0.174845890 0.654554050
0.938818260 0.622501960 0.518257100
0.512953160 0.593976910 0.152583970
0.433258850 0.174361410 0.601331310
0.682936640 0.173376220 0.155768100
0.761468900 0.594409800 0.105200770
0.432822430 0.173306450 0.101208510
0.683292240 0.174766140 0.654677810
0.433061580 0.748732960 0.657439300
0.468237430 0.685820300 0.631458260
0.806334710 0.674611770 0.720098250
0.362745050 0.679564330 0.383324950
0.558095460 0.680314880 0.877112070
0.127325410 0.668756150 0.547218680
0.412999110 0.781154800 0.679372500
0.599444570 0.746010470 0.509420370
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)
0.84829318 0.30702427 0.06305335
0.84894624 0.38509852 0.44484059
0.09829804 0.30700289 0.19303625
0.09862989 0.38313133 0.31787623
0.85568658 0.54111850 0.43686463
0.10448931 0.53761053 0.30785984
0.85036396 0.45890134 0.06383825
0.84506755 0.22927182 0.44218825
0.09995971 0.45850911 0.19353365
0.09490901 0.22852214 0.31388630
0.33729808 0.65840959 0.52160674
0.84874966 0.30766742 0.56449072
0.84899124 0.38344245 0.93901532
0.09888540 0.30813964 0.69371554
0.09946197 0.38653046 0.81210733
0.84944957 0.53798203 0.94787737
0.10253314 0.54230312 0.82275046
0.85003726 0.46400024 0.56319343
0.84497193 0.22845137 0.94275155
0.09919597 0.46551665 0.69390736
0.09511424 0.22926455 0.81491779
0.34832437 0.30703889 0.06305714
0.34841323 0.38564625 0.44497085
0.59826254 0.30691392 0.19290157
0.59871345 0.38308941 0.31790156
0.35443764 0.53913381 0.43276032
0.60523811 0.53813087 0.30816007
0.34980951 0.45820933 0.06587817
0.34505028 0.22910306 0.44197500
0.60057684 0.45872067 0.19372991
0.59513255 0.22859433 0.31396157
0.34862234 0.30775986 0.56410482
0.34931391 0.38353579 0.93943214
0.59853261 0.30793380 0.69361093
0.59885102 0.38590721 0.81228375
0.34928283 0.53672340 0.95149056
0.59593815 0.53976262 0.82407360
0.34872252 0.46475004 0.56281650
0.34511547 0.22840763 0.94277372
0.59903250 0.46462482 0.69256073
0.59506285 0.22918893 0.81478521
0.60357121 0.65945922 0.74042523
0.35389926 0.59244557 0.52168433
0.11115056 0.58958774 0.21179393
0.33401074 0.17790074 0.54124442
0.08367109 0.17687115 0.21592895
0.36246690 0.58849120 0.04706350
0.12793029 0.59874293 0.75125922
0.33380000 0.17690853 0.04111795
0.08399555 0.17848228 0.71446895
0.85467459 0.59371808 0.52635580
0.61432683 0.58980013 0.21132579
0.83381224 0.17811070 0.54150182
0.58396663 0.17700347 0.21588341
0.86146630 0.58955907 0.04525063
0.59628564 0.59455672 0.74356103
0.83390430 0.17694960 0.04104617
0.58391453 0.17830984 0.71468738
0.01140581 0.59345230 0.15132092
0.93314412 0.17465071 0.60155622
0.18270959 0.17322966 0.15585782
0.26257974 0.59393765 0.10625440
0.02742574 0.62135920 0.73793923
0.93291580 0.17332477 0.10115916
0.18345675 0.17484589 0.65455405
0.93881826 0.62250196 0.51825710
0.51295316 0.59397691 0.15258397
0.43325885 0.17436141 0.60133131
0.68293664 0.17337622 0.15576810
0.76146890 0.59440980 0.10520077
0.43282243 0.17330645 0.10120851
0.68329224 0.17476614 0.65467781
0.43306158 0.74873296 0.65743930
0.46823743 0.68582030 0.63145826
0.80633471 0.67461177 0.72009825
0.36274505 0.67956433 0.38332495
0.55809546 0.68031488 0.87711207
0.12732541 0.66875615 0.54721868
0.41299911 0.78115480 0.67937250
0.59944457 0.74601047 0.50942037
position of ions in cartesian coordinates (Angst):
6.50055547 7.77575807 0.68332555
6.50555993 9.75308214 4.82085313
0.75326771 7.77521659 2.09198403
0.75581071 9.70326069 3.44490735
6.55721183 13.70447535 4.73441558
0.80071203 13.61563180 3.33635713
6.51642406 11.62222712 0.69183171
6.47583714 5.80658397 4.79210903
0.76600125 11.61229342 2.09737448
0.72729723 5.78759742 3.40166744
2.58474892 16.67501296 5.65278786
6.50405352 7.79204661 6.11753270
6.50590477 9.71114018 10.17635317
0.75776871 7.80400615 7.51797567
0.76218702 9.78934774 8.80101828
6.50941700 13.62504049 10.27239351
0.78572171 13.73447728 8.91636065
6.51392053 11.75136288 6.10347363
6.47510440 5.78580509 10.21684366
0.76014864 11.78976778 7.52005448
0.72886993 5.80639985 8.83147597
2.66924448 7.77612834 0.68336662
2.66992542 9.76695406 4.82226479
4.58454567 7.77296332 2.09052447
4.58800104 9.70219902 3.44518186
2.71609108 13.65421070 4.68993611
4.63800016 13.62881004 3.33961080
2.68062526 11.60470113 0.71393886
2.64415480 5.80230992 4.78979799
4.60228038 11.61765143 2.09950140
4.56056024 5.78942572 3.40248316
2.67152785 7.79438777 6.11335060
2.67682742 9.71350412 10.18087035
4.58661524 7.79879301 7.51684199
4.58905525 9.77356318 8.80293019
2.67658925 13.59316417 10.31155059
4.56673364 13.67013607 8.93069986
2.67229554 11.77035246 6.09938874
2.64465436 5.78469732 10.21708392
4.59044595 11.76718112 7.50546070
4.56002613 5.80448468 8.83003916
4.62522654 16.70159610 8.02418073
2.71196542 15.00439499 5.65362872
0.85175786 14.93201702 2.29526589
2.55955770 4.50554972 5.86560650
0.64117993 4.47947412 2.34007817
2.77762010 14.90424583 0.51003939
0.98034261 15.16388319 8.14159149
2.55794278 4.48042081 0.44560591
0.64366630 4.52027792 7.74288577
6.54945685 15.03662284 5.70425466
4.70764793 14.93739605 2.29019253
6.38958658 4.51086721 5.86839601
4.47499468 4.48282528 2.33958464
6.60150240 14.93129092 0.49039284
4.56939649 15.05786240 8.05816421
6.39029204 4.48146096 0.44482802
4.47459543 4.51591067 7.74525296
0.08740386 15.02989164 1.63990415
7.15077671 4.42323881 6.51922116
1.40012186 4.38724902 1.68907172
2.01217481 15.04218371 1.15150656
0.21016619 15.73666737 7.99723930
7.14902707 4.38965779 1.09628812
1.40584742 4.42818198 7.09357242
7.19425821 15.76560914 5.61648694
3.93081136 15.04317802 1.65359215
3.32010589 4.41591194 6.51678375
5.23341177 4.39096082 1.68809940
5.83521233 15.05414148 1.14008810
3.31676156 4.38919381 1.09682294
5.23613676 4.42616221 7.09491364
3.31859419 18.96256069 7.12484063
3.58815025 17.36922208 6.84327734
6.17902352 17.08535261 7.80389196
2.77975159 17.21078213 4.15419215
4.27674132 17.22979071 9.50549155
0.97570735 16.93705201 5.93035111
3.16485348 19.78368270 7.36253642
4.59360368 18.89361037 5.52072100
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088221E+04 (-0.1161225E+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 = 22678.00748460
-Hartree energ DENC = -36856.99217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51665100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00138865
eigenvalues EBANDS = -542.39931660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.22138644 eV
energy without entropy = 2088.21999779 energy(sigma->0) = 2088.22092356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2226562E+04 (-0.2133151E+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 = 22678.00748460
-Hartree energ DENC = -36856.99217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51665100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00548900
eigenvalues EBANDS = -2768.95444432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.34061893 eV
energy without entropy = -138.33512993 energy(sigma->0) = -138.33878926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269525E+03 (-0.3234461E+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 = 22678.00748460
-Hartree energ DENC = -36856.99217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51665100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03442320
eigenvalues EBANDS = -3095.87804091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.29314971 eV
energy without entropy = -465.25872651 energy(sigma->0) = -465.28167531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1257119E+02 (-0.1251957E+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 = 22678.00748460
-Hartree energ DENC = -36856.99217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51665100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03249031
eigenvalues EBANDS = -3108.45116523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.86434115 eV
energy without entropy = -477.83185084 energy(sigma->0) = -477.85351104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4670979E+00 (-0.4668736E+00)
number of electron 325.9999954 magnetization
augmentation part 12.2694519 magnetization
Broyden mixing:
rms(total) = 0.42819E+01 rms(broyden)= 0.42786E+01
rms(prec ) = 0.44799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -36856.99217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51665100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03253300
eigenvalues EBANDS = -3108.91822041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.33143902 eV
energy without entropy = -478.29890602 energy(sigma->0) = -478.32059469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3072133E+02 (-0.1472598E+02)
number of electron 325.9999850 magnetization
augmentation part 8.3993115 magnetization
Broyden mixing:
rms(total) = 0.38960E+01 rms(broyden)= 0.38941E+01
rms(prec ) = 0.42150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5704
0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37255.68984202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23650132
PAW double counting = 19871.92682387 -19203.18382350
entropy T*S EENTRO = -0.01928611
eigenvalues EBANDS = -2699.76983938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61010702 eV
energy without entropy = -447.59082091 energy(sigma->0) = -447.60367831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6437839E+01 (-0.2818578E+02)
number of electron 325.9999988 magnetization
augmentation part 9.4208049 magnetization
Broyden mixing:
rms(total) = 0.20681E+01 rms(broyden)= 0.20659E+01
rms(prec ) = 0.21875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
1.1469 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37286.75350324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96476759
PAW double counting = 23739.15300605 -23069.14930260
entropy T*S EENTRO = -0.02718545
eigenvalues EBANDS = -2676.12508723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.04794606 eV
energy without entropy = -454.02076061 energy(sigma->0) = -454.03888424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5834165E+01 (-0.8930151E+00)
number of electron 325.9999986 magnetization
augmentation part 9.5236953 magnetization
Broyden mixing:
rms(total) = 0.13038E+01 rms(broyden)= 0.13036E+01
rms(prec ) = 0.14163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
0.4450 0.9518 2.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37330.16849138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24646542
PAW double counting = 28966.76814356 -28297.24751768
entropy T*S EENTRO = 0.02110170
eigenvalues EBANDS = -2630.72284113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.21378069 eV
energy without entropy = -448.23488239 energy(sigma->0) = -448.22081459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2098554E+01 (-0.2522504E+01)
number of electron 325.9999944 magnetization
augmentation part 9.0114328 magnetization
Broyden mixing:
rms(total) = 0.93366E+00 rms(broyden)= 0.93001E+00
rms(prec ) = 0.10105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.0603 0.9848 0.4279 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37359.97675533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39217569
PAW double counting = 34779.89393642 -34111.49068456
entropy T*S EENTRO = 0.01501916
eigenvalues EBANDS = -2603.83827697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11522679 eV
energy without entropy = -446.13024595 energy(sigma->0) = -446.12023317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9121225E+00 (-0.3983276E+00)
number of electron 325.9999928 magnetization
augmentation part 8.9360866 magnetization
Broyden mixing:
rms(total) = 0.98848E+00 rms(broyden)= 0.98720E+00
rms(prec ) = 0.10436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
2.0167 0.9787 0.4339 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37361.23442348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55633278
PAW double counting = 34982.78686898 -34314.27324265
entropy T*S EENTRO = 0.02276303
eigenvalues EBANDS = -2601.95076175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20310429 eV
energy without entropy = -445.22586731 energy(sigma->0) = -445.21069196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5330888E+00 (-0.4721805E-01)
number of electron 325.9999940 magnetization
augmentation part 9.0128126 magnetization
Broyden mixing:
rms(total) = 0.73769E+00 rms(broyden)= 0.73738E+00
rms(prec ) = 0.79979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
1.8090 0.8951 0.8951 0.9397 0.4549 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37360.67934632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35395387
PAW double counting = 34716.87952099 -34048.11985749
entropy T*S EENTRO = 0.02079030
eigenvalues EBANDS = -2602.01443568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67001552 eV
energy without entropy = -444.69080582 energy(sigma->0) = -444.67694562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.8023676E-01 (-0.9610676E+00)
number of electron 325.9999973 magnetization
augmentation part 9.4769418 magnetization
Broyden mixing:
rms(total) = 0.71756E+00 rms(broyden)= 0.71191E+00
rms(prec ) = 0.82688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
2.1358 0.9341 0.9341 0.7761 0.7761 0.4398 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37359.91648060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77330346
PAW double counting = 33767.60942854 -33098.27596567
entropy T*S EENTRO = -0.02084958
eigenvalues EBANDS = -2602.80904725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75025228 eV
energy without entropy = -444.72940270 energy(sigma->0) = -444.74330242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6753879E+00 (-0.8228172E-01)
number of electron 325.9999937 magnetization
augmentation part 9.0558486 magnetization
Broyden mixing:
rms(total) = 0.51934E+00 rms(broyden)= 0.51330E+00
rms(prec ) = 0.55144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
2.2341 1.1010 1.1010 0.7415 0.6179 0.6179 0.4219 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37362.67287287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96705634
PAW double counting = 34642.38048395 -33973.16877837
entropy T*S EENTRO = 0.00141420
eigenvalues EBANDS = -2600.47152646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07486441 eV
energy without entropy = -444.07627861 energy(sigma->0) = -444.07533581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1781837E+00 (-0.1381328E+00)
number of electron 325.9999955 magnetization
augmentation part 9.2507982 magnetization
Broyden mixing:
rms(total) = 0.16162E+00 rms(broyden)= 0.15882E+00
rms(prec ) = 0.19284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.2688 2.2688 0.7387 0.7387 0.8979 0.6957 0.6957 0.4110 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37362.54947673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09573272
PAW double counting = 34501.66641908 -33832.26008860
entropy T*S EENTRO = -0.04231098
eigenvalues EBANDS = -2600.69631506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89668076 eV
energy without entropy = -443.85436978 energy(sigma->0) = -443.88257710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1021333E+00 (-0.4994955E-01)
number of electron 325.9999957 magnetization
augmentation part 9.2194889 magnetization
Broyden mixing:
rms(total) = 0.54244E+00 rms(broyden)= 0.53891E+00
rms(prec ) = 0.56773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
2.3519 2.3519 0.7597 0.7597 0.8341 0.8341 0.6288 0.4103 0.3045 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37354.73077898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09056315
PAW double counting = 34274.30408342 -33604.74731768
entropy T*S EENTRO = -0.08639663
eigenvalues EBANDS = -2608.71832610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99881401 eV
energy without entropy = -443.91241738 energy(sigma->0) = -443.97001514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1213605E+00 (-0.1322524E-01)
number of electron 325.9999957 magnetization
augmentation part 9.2740880 magnetization
Broyden mixing:
rms(total) = 0.39305E+00 rms(broyden)= 0.39281E+00
rms(prec ) = 0.42431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
2.3111 2.3111 0.7876 0.7876 0.8570 0.8570 0.6314 0.4060 0.3013 0.2435
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37353.57285945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06744577
PAW double counting = 34266.73911260 -33597.16203216
entropy T*S EENTRO = -0.07901779
eigenvalues EBANDS = -2609.75946126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87745348 eV
energy without entropy = -443.79843569 energy(sigma->0) = -443.85111422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2773078E-01 (-0.2783321E-01)
number of electron 325.9999947 magnetization
augmentation part 9.1738892 magnetization
Broyden mixing:
rms(total) = 0.16740E+00 rms(broyden)= 0.16499E+00
rms(prec ) = 0.17471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
2.0815 1.6914 1.6914 0.8202 0.8202 0.9385 0.6954 0.5329 0.5329 0.4223
0.3077 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37353.16749922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13515812
PAW double counting = 34381.48684973 -33711.95346262
entropy T*S EENTRO = -0.06394170
eigenvalues EBANDS = -2610.17618581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84972270 eV
energy without entropy = -443.78578100 energy(sigma->0) = -443.82840880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4076755E-01 (-0.1063689E-01)
number of electron 325.9999954 magnetization
augmentation part 9.2542388 magnetization
Broyden mixing:
rms(total) = 0.14163E+00 rms(broyden)= 0.14045E+00
rms(prec ) = 0.16037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
2.4772 1.9540 1.9540 0.8265 0.8265 0.8929 0.8929 0.6564 0.4927 0.4927
0.4354 0.3079 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37355.46546928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16348868
PAW double counting = 34495.31041463 -33825.82877817
entropy T*S EENTRO = -0.04463866
eigenvalues EBANDS = -2607.91486627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89049025 eV
energy without entropy = -443.84585159 energy(sigma->0) = -443.87561070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1070853E-01 (-0.1613227E-02)
number of electron 325.9999952 magnetization
augmentation part 9.2228162 magnetization
Broyden mixing:
rms(total) = 0.87240E-01 rms(broyden)= 0.87147E-01
rms(prec ) = 0.97906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
2.4828 2.0208 2.0208 0.8185 0.8185 1.0641 0.8931 0.7874 0.7874 0.4898
0.4898 0.4296 0.3080 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37355.05362591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25069350
PAW double counting = 34555.82041137 -33886.34842280
entropy T*S EENTRO = -0.04707366
eigenvalues EBANDS = -2608.41254009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90119879 eV
energy without entropy = -443.85412513 energy(sigma->0) = -443.88550757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1682825E-02 (-0.3020272E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1746348 magnetization
Broyden mixing:
rms(total) = 0.39113E-01 rms(broyden)= 0.38102E-01
rms(prec ) = 0.43628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
2.4694 2.2792 2.2792 1.2533 1.2533 0.8112 0.8112 0.8058 0.8058 0.7486
0.4889 0.4889 0.4296 0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37353.21745549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25319007
PAW double counting = 34561.06253228 -33891.59338954
entropy T*S EENTRO = -0.03788240
eigenvalues EBANDS = -2610.25923534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90288161 eV
energy without entropy = -443.86499921 energy(sigma->0) = -443.89025414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6524261E-02 (-0.4993286E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1787028 magnetization
Broyden mixing:
rms(total) = 0.41449E-01 rms(broyden)= 0.41278E-01
rms(prec ) = 0.45942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.6772 2.2974 2.2974 1.1578 1.1578 0.8082 0.8082 0.9104 0.9104 0.7418
0.7418 0.4924 0.4924 0.4299 0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37352.29317470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24040966
PAW double counting = 34555.26534084 -33885.79549811
entropy T*S EENTRO = -0.03367639
eigenvalues EBANDS = -2611.18216599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90940587 eV
energy without entropy = -443.87572948 energy(sigma->0) = -443.89818041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.6972923E-03 (-0.5976262E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1837276 magnetization
Broyden mixing:
rms(total) = 0.31219E-01 rms(broyden)= 0.31217E-01
rms(prec ) = 0.34626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.8770 2.4374 2.4374 1.3478 1.3478 1.0633 1.0633 0.8162 0.8162 0.7896
0.7896 0.7138 0.4901 0.4901 0.4297 0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37352.16295605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24748593
PAW double counting = 34552.45419419 -33882.98430004
entropy T*S EENTRO = -0.03511351
eigenvalues EBANDS = -2611.31877250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91010316 eV
energy without entropy = -443.87498965 energy(sigma->0) = -443.89839866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2024287E-02 (-0.3098079E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1971725 magnetization
Broyden mixing:
rms(total) = 0.11473E-01 rms(broyden)= 0.11212E-01
rms(prec ) = 0.12747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
3.5304 2.5811 1.8872 1.8872 1.3550 1.0801 1.0801 0.8174 0.8174 0.8134
0.8134 0.7629 0.4901 0.4901 0.4298 0.3079 0.5166 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37351.65797830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24574164
PAW double counting = 34541.48537029 -33872.01312474
entropy T*S EENTRO = -0.03874694
eigenvalues EBANDS = -2611.82274821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91212745 eV
energy without entropy = -443.87338051 energy(sigma->0) = -443.89921180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1386189E-02 (-0.3911510E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1984481 magnetization
Broyden mixing:
rms(total) = 0.10741E-01 rms(broyden)= 0.10718E-01
rms(prec ) = 0.12069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
3.8812 2.5300 1.9977 1.8107 1.8107 1.0362 1.0362 0.8201 0.8201 0.9034
0.9034 0.7365 0.7365 0.6781 0.4903 0.4903 0.4297 0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37351.12798227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23575742
PAW double counting = 34532.13177298 -33862.65697893
entropy T*S EENTRO = -0.03944826
eigenvalues EBANDS = -2612.34599339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91351364 eV
energy without entropy = -443.87406539 energy(sigma->0) = -443.90036422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7896151E-03 (-0.6943161E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1924870 magnetization
Broyden mixing:
rms(total) = 0.10875E-01 rms(broyden)= 0.10815E-01
rms(prec ) = 0.11748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
4.4771 2.5333 2.5333 1.7564 1.7564 1.0669 1.0669 0.8203 0.8203 0.9792
0.9001 0.9001 0.7244 0.7244 0.6821 0.4902 0.4902 0.4298 0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.81245371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23670469
PAW double counting = 34536.67029467 -33867.19854163
entropy T*S EENTRO = -0.03766434
eigenvalues EBANDS = -2612.66200175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91430326 eV
energy without entropy = -443.87663891 energy(sigma->0) = -443.90174848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3922903E-03 (-0.2186795E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1954284 magnetization
Broyden mixing:
rms(total) = 0.31472E-02 rms(broyden)= 0.30619E-02
rms(prec ) = 0.33707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
4.5866 2.5640 2.3602 1.8699 1.8699 1.5611 1.0267 1.0267 0.8224 0.8224
0.9312 0.9312 0.4902 0.4902 0.4298 0.3079 0.7435 0.7435 0.6883 0.6733
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.76191502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23839500
PAW double counting = 34540.45544463 -33870.98465811
entropy T*S EENTRO = -0.03947267
eigenvalues EBANDS = -2612.71184819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91469555 eV
energy without entropy = -443.87522287 energy(sigma->0) = -443.90153799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3464622E-03 (-0.6671179E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1962414 magnetization
Broyden mixing:
rms(total) = 0.44988E-02 rms(broyden)= 0.44552E-02
rms(prec ) = 0.50787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
5.8219 3.0982 2.4673 2.1008 2.1008 1.3189 1.3189 1.0312 1.0312 0.8213
0.8213 0.9158 0.9158 0.4902 0.4902 0.7669 0.7669 0.6809 0.6809 0.4298
0.3079 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.61990824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23521063
PAW double counting = 34539.48162134 -33870.00928792
entropy T*S EENTRO = -0.04046300
eigenvalues EBANDS = -2612.85157364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91504201 eV
energy without entropy = -443.87457901 energy(sigma->0) = -443.90155434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2200535E-03 (-0.3631055E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1954967 magnetization
Broyden mixing:
rms(total) = 0.23368E-02 rms(broyden)= 0.23319E-02
rms(prec ) = 0.26611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
6.2908 3.0331 2.2175 2.2175 2.2426 1.4318 1.4318 1.0233 1.0233 0.8216
0.8216 0.9402 0.8791 0.8791 0.4902 0.4902 0.3079 0.4298 0.7298 0.7298
0.6765 0.6765 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.51288523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23544817
PAW double counting = 34541.30499819 -33871.83291168
entropy T*S EENTRO = -0.03984768
eigenvalues EBANDS = -2612.95942264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91526206 eV
energy without entropy = -443.87541438 energy(sigma->0) = -443.90197950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5620738E-04 (-0.9098904E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1959048 magnetization
Broyden mixing:
rms(total) = 0.36203E-02 rms(broyden)= 0.36160E-02
rms(prec ) = 0.40939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
6.8172 2.7885 2.4184 2.4184 1.9660 1.9660 1.0596 1.0596 1.1125 1.1125
1.1635 0.8214 0.8214 0.3079 0.4902 0.4902 0.4298 0.8262 0.8262 0.7298
0.7298 0.7006 0.7006 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.45349446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23474047
PAW double counting = 34539.92659852 -33870.45378181
entropy T*S EENTRO = -0.04026021
eigenvalues EBANDS = -2613.01847959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91531827 eV
energy without entropy = -443.87505806 energy(sigma->0) = -443.90189820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2396619E-04 (-0.7216569E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1951642 magnetization
Broyden mixing:
rms(total) = 0.21986E-02 rms(broyden)= 0.21956E-02
rms(prec ) = 0.24511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
7.0729 3.0788 2.3218 2.3218 2.2012 2.2012 1.4122 1.4122 1.0373 1.0373
0.8213 0.8213 1.0054 1.0054 0.3079 0.4902 0.4902 0.4298 0.8505 0.7634
0.7634 0.7435 0.7435 0.6813 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.40218662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23486267
PAW double counting = 34539.17976678 -33869.70679067
entropy T*S EENTRO = -0.04029519
eigenvalues EBANDS = -2613.07005802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91534224 eV
energy without entropy = -443.87504705 energy(sigma->0) = -443.90191051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2784639E-04 (-0.2421980E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1938324 magnetization
Broyden mixing:
rms(total) = 0.15726E-02 rms(broyden)= 0.15502E-02
rms(prec ) = 0.17382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
7.2626 2.8639 2.5664 2.5664 2.0284 2.0284 1.4358 1.4358 1.0516 1.0516
0.8212 0.8212 1.0322 1.0322 0.3079 0.4902 0.4902 0.4298 0.8149 0.8149
0.8847 0.7510 0.7510 0.6809 0.6809 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.35216914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23496226
PAW double counting = 34539.34962416 -33869.87708302
entropy T*S EENTRO = -0.03991721
eigenvalues EBANDS = -2613.12014594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91537008 eV
energy without entropy = -443.87545287 energy(sigma->0) = -443.90206434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6012600E-05 (-0.2312600E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1938324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22678.00748460
-Hartree energ DENC = -37350.34477506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23495741
PAW double counting = 34539.52318763 -33870.05065166
entropy T*S EENTRO = -0.03993103
eigenvalues EBANDS = -2613.12752219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91537609 eV
energy without entropy = -443.87544507 energy(sigma->0) = -443.90206575
--------------------------------------------------------------------------------------------------------
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 -89.9304 2 -89.9537 3 -89.9276 4 -89.9227 5 -90.0543
6 -90.0642 7 -89.7870 8 -90.2594 9 -89.7783 10 -90.2545
11 -90.5806 12 -89.8879 13 -89.9255 14 -89.8979 15 -89.9772
16 -90.0664 17 -90.0297 18 -89.9053 19 -90.2525 20 -89.9179
21 -90.2631 22 -89.9227 23 -89.9625 24 -89.9252 25 -89.9227
26 -90.1231 27 -90.0663 28 -89.7599 29 -90.2649 30 -89.7795
31 -90.2505 32 -89.8937 33 -89.9213 34 -89.8973 35 -89.9722
36 -90.0005 37 -90.1444 38 -89.9276 39 -90.2503 40 -89.9437
41 -90.2624 42 -90.4999 43 -76.5210 44 -76.8387 45 -77.0310
46 -77.0338 47 -76.7965 48 -76.6266 49 -77.0325 50 -77.0321
51 -76.5055 52 -76.8196 53 -77.0244 54 -77.0296 55 -76.8229
56 -76.7123 57 -77.0343 58 -77.0291 59 -40.0185 60 -40.3323
61 -40.3668 62 -40.0183 63 -40.5241 64 -40.3652 65 -40.3340
66 -40.2933 67 -39.9947 68 -40.3393 69 -40.3647 70 -39.9719
71 -40.3657 72 -40.3322 73 -39.5462 74 -68.5233 75 -80.6729
76 -80.3967 77 -80.4233 78 -80.7403 79 -77.8935 80 -77.7683
E-fermi : -0.9802 XC(G=0): -5.5443 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9605 2.00000
2 -24.9258 2.00000
3 -24.4006 2.00000
4 -24.3818 2.00000
5 -22.8635 2.00000
6 -21.7715 2.00000
7 -21.7286 2.00000
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10 -21.2407 2.00000
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16 -20.8012 2.00000
17 -20.8007 2.00000
18 -20.7391 2.00000
19 -20.7356 2.00000
20 -20.4997 2.00000
21 -20.4610 2.00000
22 -20.4390 2.00000
23 -15.3241 2.00000
24 -12.4229 2.00000
25 -11.7459 2.00000
26 -11.4270 2.00000
27 -11.3468 2.00000
28 -11.0045 2.00000
29 -10.9817 2.00000
30 -10.7961 2.00000
31 -10.6651 2.00000
32 -10.4841 2.00000
33 -10.4644 2.00000
34 -10.3589 2.00000
35 -10.3552 2.00000
36 -10.2372 2.00000
37 -10.2170 2.00000
38 -10.1304 2.00000
39 -10.1201 2.00000
40 -10.0894 2.00000
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48 -9.2234 2.00000
49 -9.1230 2.00000
50 -8.9155 2.00000
51 -8.8924 2.00000
52 -8.7552 2.00000
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55 -8.3643 2.00000
56 -8.1587 2.00000
57 -8.0285 2.00000
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60 -7.8420 2.00000
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62 -7.6985 2.00000
63 -7.6161 2.00000
64 -7.4991 2.00000
65 -7.1924 2.00000
66 -7.0907 2.00000
67 -7.0486 2.00000
68 -6.9835 2.00000
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70 -6.9266 2.00000
71 -6.8760 2.00000
72 -6.8322 2.00000
73 -6.8150 2.00000
74 -6.7220 2.00000
75 -6.6092 2.00000
76 -6.5646 2.00000
77 -6.4672 2.00000
78 -6.3551 2.00000
79 -6.3114 2.00000
80 -6.2883 2.00000
81 -6.0039 2.00000
82 -5.8952 2.00000
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84 -5.7746 2.00000
85 -5.7430 2.00000
86 -5.7181 2.00000
87 -5.6435 2.00000
88 -5.5938 2.00000
89 -5.5339 2.00000
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91 -5.3483 2.00000
92 -5.3151 2.00000
93 -5.1675 2.00000
94 -5.1528 2.00000
95 -5.0932 2.00000
96 -5.0557 2.00000
97 -5.0549 2.00000
98 -5.0010 2.00000
99 -4.9182 2.00000
100 -4.8656 2.00000
101 -4.8320 2.00000
102 -4.7903 2.00000
103 -4.7606 2.00000
104 -4.7469 2.00000
105 -4.6965 2.00000
106 -4.6923 2.00000
107 -4.6614 2.00000
108 -4.5909 2.00000
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110 -4.5231 2.00000
111 -4.5175 2.00000
112 -4.4757 2.00000
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115 -4.4062 2.00000
116 -4.2807 2.00000
117 -4.2087 2.00000
118 -4.1731 2.00000
119 -4.1683 2.00000
120 -4.1335 2.00000
121 -4.0938 2.00000
122 -4.0296 2.00000
123 -3.8112 2.00000
124 -3.8048 2.00000
125 -3.7753 2.00000
126 -3.7573 2.00000
127 -3.6628 2.00000
128 -3.5964 2.00000
129 -3.5768 2.00000
130 -3.5419 2.00000
131 -3.5196 2.00000
132 -3.4997 2.00000
133 -3.2689 2.00000
134 -3.2361 2.00000
135 -3.1997 2.00000
136 -2.7200 2.00000
137 -2.6860 2.00000
138 -2.6180 2.00000
139 -2.5202 2.00000
140 -2.3969 2.00000
141 -2.3955 2.00000
142 -2.3836 2.00000
143 -2.3545 2.00000
144 -2.3170 2.00000
145 -2.3079 2.00000
146 -2.3064 2.00000
147 -2.2954 2.00000
148 -2.2429 2.00000
149 -2.2160 2.00000
150 -2.1711 2.00000
151 -2.1118 2.00000
152 -2.0287 2.00000
153 -2.0175 2.00000
154 -1.9991 2.00000
155 -1.8655 2.00000
156 -1.8238 2.00000
157 -1.7113 2.00000
158 -1.5154 2.00102
159 -1.5025 2.00139
160 -1.2854 2.05295
161 -1.1338 1.96287
162 -1.0469 1.53164
163 -0.9441 0.69994
164 -0.7171 -0.06868
165 0.2455 -0.00000
166 0.5539 -0.00000
167 0.5650 -0.00000
168 0.6364 -0.00000
169 0.6431 -0.00000
170 0.6501 -0.00000
171 0.8159 -0.00000
172 0.8415 -0.00000
173 0.8813 -0.00000
174 0.9265 -0.00000
175 0.9930 -0.00000
176 1.1347 -0.00000
177 1.1542 -0.00000
178 1.3009 -0.00000
179 1.4770 -0.00000
180 1.5062 -0.00000
181 1.6199 -0.00000
182 1.6248 -0.00000
183 1.9956 -0.00000
184 2.0053 -0.00000
185 2.0778 -0.00000
186 2.1500 -0.00000
187 2.1727 -0.00000
188 2.2076 -0.00000
189 2.3275 -0.00000
190 2.3823 -0.00000
191 2.3947 -0.00000
192 2.4283 -0.00000
193 2.4515 -0.00000
194 2.4884 -0.00000
195 2.4936 -0.00000
196 2.7378 -0.00000
197 2.7406 -0.00000
198 2.8041 -0.00000
199 2.9024 -0.00000
200 3.0770 -0.00000
201 3.1049 -0.00000
202 3.1165 -0.00000
203 3.1268 -0.00000
204 3.1399 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9560 2.00000
2 -24.9290 2.00000
3 -24.4003 2.00000
4 -24.3810 2.00000
5 -22.8627 2.00000
6 -21.6142 2.00000
7 -21.6129 2.00000
8 -21.5815 2.00000
9 -21.5799 2.00000
10 -21.4643 2.00000
11 -21.4623 2.00000
12 -21.0059 2.00000
13 -20.9214 2.00000
14 -20.9204 2.00000
15 -20.8805 2.00000
16 -20.8786 2.00000
17 -20.8060 2.00000
18 -20.7354 2.00000
19 -20.6566 2.00000
20 -20.6348 2.00000
21 -20.4622 2.00000
22 -20.4472 2.00000
23 -15.3233 2.00000
24 -11.8989 2.00000
25 -11.8852 2.00000
26 -11.2786 2.00000
27 -11.2476 2.00000
28 -11.0427 2.00000
29 -10.9998 2.00000
30 -10.8884 2.00000
31 -10.8759 2.00000
32 -10.7899 2.00000
33 -10.6778 2.00000
34 -10.5968 2.00000
35 -10.5671 2.00000
36 -10.3900 2.00000
37 -10.3623 2.00000
38 -10.3475 2.00000
39 -10.2957 2.00000
40 -9.7696 2.00000
41 -9.7521 2.00000
42 -9.7206 2.00000
43 -9.6286 2.00000
44 -9.6175 2.00000
45 -9.4641 2.00000
46 -9.4560 2.00000
47 -9.4466 2.00000
48 -9.3834 2.00000
49 -9.3565 2.00000
50 -8.7285 2.00000
51 -8.7198 2.00000
52 -8.6742 2.00000
53 -8.5175 2.00000
54 -8.5098 2.00000
55 -8.4278 2.00000
56 -8.3149 2.00000
57 -8.1037 2.00000
58 -7.8869 2.00000
59 -7.7858 2.00000
60 -7.6092 2.00000
61 -7.5990 2.00000
62 -7.5286 2.00000
63 -7.5069 2.00000
64 -7.3728 2.00000
65 -7.2613 2.00000
66 -6.9818 2.00000
67 -6.9214 2.00000
68 -6.8676 2.00000
69 -6.7817 2.00000
70 -6.7252 2.00000
71 -6.7236 2.00000
72 -6.6016 2.00000
73 -6.5685 2.00000
74 -6.4230 2.00000
75 -6.3347 2.00000
76 -6.1321 2.00000
77 -6.0826 2.00000
78 -6.0255 2.00000
79 -5.9745 2.00000
80 -5.9438 2.00000
81 -5.8932 2.00000
82 -5.8542 2.00000
83 -5.7264 2.00000
84 -5.6355 2.00000
85 -5.5846 2.00000
86 -5.5478 2.00000
87 -5.5288 2.00000
88 -5.4740 2.00000
89 -5.4489 2.00000
90 -5.4324 2.00000
91 -5.4062 2.00000
92 -5.3870 2.00000
93 -5.3151 2.00000
94 -5.2562 2.00000
95 -5.2196 2.00000
96 -5.1526 2.00000
97 -5.0562 2.00000
98 -5.0451 2.00000
99 -5.0016 2.00000
100 -4.9910 2.00000
101 -4.9518 2.00000
102 -4.9321 2.00000
103 -4.9163 2.00000
104 -4.7948 2.00000
105 -4.7433 2.00000
106 -4.7300 2.00000
107 -4.6911 2.00000
108 -4.6688 2.00000
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110 -4.5607 2.00000
111 -4.5584 2.00000
112 -4.4950 2.00000
113 -4.4612 2.00000
114 -4.3879 2.00000
115 -4.3714 2.00000
116 -4.3291 2.00000
117 -4.3077 2.00000
118 -4.2577 2.00000
119 -4.2360 2.00000
120 -4.1232 2.00000
121 -4.1113 2.00000
122 -4.0301 2.00000
123 -3.9915 2.00000
124 -3.9606 2.00000
125 -3.9136 2.00000
126 -3.8903 2.00000
127 -3.8735 2.00000
128 -3.7451 2.00000
129 -3.7029 2.00000
130 -3.5196 2.00000
131 -3.4935 2.00000
132 -3.4247 2.00000
133 -3.3930 2.00000
134 -3.3370 2.00000
135 -3.3168 2.00000
136 -3.2174 2.00000
137 -3.1635 2.00000
138 -3.1398 2.00000
139 -3.1298 2.00000
140 -3.0881 2.00000
141 -2.9604 2.00000
142 -2.9312 2.00000
143 -2.7561 2.00000
144 -2.6883 2.00000
145 -2.3997 2.00000
146 -2.3960 2.00000
147 -2.3189 2.00000
148 -2.2903 2.00000
149 -2.2808 2.00000
150 -2.2456 2.00000
151 -2.2094 2.00000
152 -2.1367 2.00000
153 -2.1107 2.00000
154 -2.1048 2.00000
155 -2.0727 2.00000
156 -1.9943 2.00000
157 -1.9794 2.00000
158 -1.9127 2.00000
159 -1.8929 2.00000
160 -1.7677 2.00000
161 -1.7472 2.00000
162 -1.5007 2.00145
163 -1.1299 1.95152
164 -0.9520 0.76419
165 0.3082 -0.00000
166 0.3110 -0.00000
167 0.7709 -0.00000
168 0.7783 -0.00000
169 1.4700 -0.00000
170 1.4922 -0.00000
171 1.5462 -0.00000
172 1.5584 -0.00000
173 1.5672 -0.00000
174 1.5851 -0.00000
175 1.7220 -0.00000
176 1.7304 -0.00000
177 1.9155 -0.00000
178 1.9305 -0.00000
179 2.1182 -0.00000
180 2.1391 -0.00000
181 2.1977 -0.00000
182 2.2085 -0.00000
183 2.2912 -0.00000
184 2.3031 -0.00000
185 2.3119 -0.00000
186 2.3303 -0.00000
187 2.3462 -0.00000
188 2.3522 -0.00000
189 2.5325 -0.00000
190 2.5420 -0.00000
191 2.5655 -0.00000
192 2.5731 -0.00000
193 2.7426 -0.00000
194 2.7659 -0.00000
195 3.2568 -0.00000
196 3.2676 -0.00000
197 3.3549 -0.00000
198 3.3664 -0.00000
199 3.4181 -0.00000
200 3.4325 -0.00000
201 3.4567 -0.00000
202 3.4612 -0.00000
203 3.5551 -0.00000
204 3.5794 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9600 2.00000
2 -24.9252 2.00000
3 -24.4002 2.00000
4 -24.3816 2.00000
5 -22.8630 2.00000
6 -21.7540 2.00000
7 -21.7469 2.00000
8 -21.6365 2.00000
9 -21.2418 2.00000
10 -21.2404 2.00000
11 -21.2360 2.00000
12 -21.2337 2.00000
13 -21.0590 2.00000
14 -21.0384 2.00000
15 -21.0090 2.00000
16 -20.8015 2.00000
17 -20.7801 2.00000
18 -20.7585 2.00000
19 -20.7337 2.00000
20 -20.4916 2.00000
21 -20.4618 2.00000
22 -20.4449 2.00000
23 -15.3240 2.00000
24 -12.1738 2.00000
25 -12.1429 2.00000
26 -11.5355 2.00000
27 -11.4947 2.00000
28 -10.8930 2.00000
29 -10.8209 2.00000
30 -10.4695 2.00000
31 -10.4157 2.00000
32 -10.4042 2.00000
33 -10.3901 2.00000
34 -10.3137 2.00000
35 -10.2271 2.00000
36 -10.2226 2.00000
37 -10.1991 2.00000
38 -10.1782 2.00000
39 -10.1584 2.00000
40 -10.1300 2.00000
41 -10.0990 2.00000
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50 -8.8732 2.00000
51 -8.8478 2.00000
52 -8.8302 2.00000
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55 -8.3311 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 28737.19951-34263.59296 28204.33507 75.96147 -39.95654 -79.07119
Hartree 33138.26357-27956.87595 32169.32873 54.56716 -39.48414 -62.16844
E(xc) -1327.61047 -1329.17475 -1327.18957 -0.02479 0.22681 -0.16779
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augment -22.98732 -22.13782 -23.04301 -0.03561 0.90699 1.59190
Kinetic 4560.25823 4537.83686 4513.47212 3.05083 8.23025 2.82223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7412513 -14.9543714 -21.3991192 -2.5982272 2.3182363 -1.4326249
in kB -5.1351966 -11.3916000 -16.3009330 -1.9792183 1.7659332 -1.0913123
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.502E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.209E+02 -.647E+01 -.722E-04 -.581E-02 -.673E-03
-.300E+01 -.428E+03 0.115E+02 0.261E+02 0.449E+03 -.177E+02 -.230E+02 -.204E+02 0.623E+01 0.164E-03 0.108E-01 0.601E-03
-.275E+02 -.354E+03 -.780E+02 0.628E+02 0.361E+03 0.683E+02 -.351E+02 -.712E+01 0.966E+01 0.338E-03 0.134E-01 -.345E-02
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.637E+01 -.851E-04 -.606E-02 0.357E-03
0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.639E+03 0.562E+02 0.237E+02 0.205E+02 -.588E+01 -.596E-04 -.509E-02 0.158E-03
0.396E+02 -.306E+03 0.442E+02 -.655E+02 0.305E+03 -.211E+02 0.257E+02 0.735E+00 -.231E+02 -.106E-02 0.161E-01 0.248E-02
-.481E+02 -.439E+03 -.216E+02 0.706E+02 0.460E+03 0.276E+02 -.225E+02 -.213E+02 -.591E+01 -.399E-03 0.131E-01 0.289E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.563E+02 0.237E+02 0.209E+02 0.614E+01 -.989E-04 -.489E-02 0.138E-03
0.263E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.108E-03 -.586E-02 -.683E-03
-.454E+02 -.447E+03 0.726E+01 0.679E+02 0.467E+03 -.132E+02 -.225E+02 -.203E+02 0.589E+01 -.570E-03 0.105E-01 0.623E-03
-.421E+00 -.205E+03 -.134E+02 -.383E+00 0.201E+03 -.412E+01 0.730E+00 0.420E+01 0.175E+02 -.770E-03 0.156E-01 -.422E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.636E+01 -.109E-03 -.603E-02 0.364E-03
0.261E+02 0.620E+03 -.504E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.698E-04 -.508E-02 0.166E-03
0.397E+02 -.853E+02 0.313E+02 -.448E+02 0.862E+02 -.358E+02 0.506E+01 -.907E+00 0.447E+01 -.140E-03 0.182E-02 -.295E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.353E+02 -.528E+01 0.846E+00 -.466E+01 -.962E-04 -.767E-03 -.455E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.885E+00 0.470E+01 -.597E-04 -.939E-03 -.151E-04
0.422E+02 -.868E+02 -.286E+02 -.474E+02 0.880E+02 0.331E+02 0.516E+01 -.120E+01 -.446E+01 -.116E-03 0.183E-02 0.231E-03
0.518E+02 -.113E+03 -.992E+01 -.585E+02 0.119E+03 0.841E+01 0.651E+01 -.517E+01 0.135E+01 -.237E-03 0.244E-02 -.601E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.882E+00 -.470E+01 -.824E-04 -.948E-03 -.673E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.876E+00 0.464E+01 -.719E-04 -.782E-03 0.878E-04
-.325E+02 -.120E+03 0.266E+02 0.379E+02 0.127E+03 -.271E+02 -.525E+01 -.625E+01 0.530E+00 -.164E-03 0.296E-02 0.268E-03
0.380E+02 -.826E+02 0.296E+02 -.432E+02 0.836E+02 -.340E+02 0.520E+01 -.973E+00 0.439E+01 -.228E-04 0.198E-02 0.790E-04
-.412E+02 0.110E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.862E+00 -.466E+01 -.118E-03 -.774E-03 -.680E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.883E+00 0.470E+01 -.759E-04 -.942E-03 -.698E-05
0.347E+02 -.863E+02 -.325E+02 -.397E+02 0.873E+02 0.369E+02 0.505E+01 -.107E+01 -.440E+01 -.351E-03 0.187E-02 0.334E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.878E+00 -.470E+01 -.907E-04 -.952E-03 -.748E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.860E+00 0.465E+01 -.525E-04 -.783E-03 0.643E-04
-.337E+00 -.350E+02 0.751E+01 0.348E+01 0.188E+02 -.124E+02 -.204E+01 0.107E+02 0.317E+01 0.206E-02 0.156E-02 -.274E-02
0.190E+02 -.484E+03 -.248E+02 -.223E+02 0.496E+03 0.278E+02 0.351E+01 -.132E+02 -.362E+01 0.697E-02 0.217E-01 -.949E-02
-.207E+03 -.754E+03 -.734E+02 0.249E+03 0.768E+03 0.662E+02 -.418E+02 -.147E+02 0.732E+01 -.527E-02 0.176E-01 -.915E-02
-.408E+01 -.756E+03 0.337E+03 0.108E+02 0.774E+03 -.381E+03 -.676E+01 -.189E+02 0.442E+02 0.855E-02 0.206E-01 0.996E-02
0.472E+02 -.779E+03 -.327E+03 -.576E+02 0.796E+03 0.369E+03 0.105E+02 -.173E+02 -.429E+02 -.937E-03 0.136E-01 -.838E-02
0.182E+03 -.743E+03 0.442E+02 -.220E+03 0.755E+03 -.364E+02 0.384E+02 -.115E+02 -.796E+01 0.259E-02 0.175E-01 0.103E-02
0.933E+02 -.869E+03 -.129E+03 -.104E+03 0.929E+03 0.145E+03 0.863E+01 -.537E+02 -.136E+02 0.105E-01 -.652E-02 -.157E-01
-.157E+03 -.815E+03 0.209E+03 0.159E+03 0.820E+03 -.212E+03 -.276E+01 -.623E+01 0.312E+01 -.318E-02 0.613E-02 0.532E-02
-----------------------------------------------------------------------------------------------
-.744E+02 0.594E+02 0.237E+02 0.142E-12 -.136E-11 0.114E-12 0.744E+02 -.596E+02 -.237E+02 0.214E-01 0.177E+00 -.344E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50056 7.77576 0.68333 0.005265 0.002147 -0.000765
6.50556 9.75308 4.82085 -0.029411 0.041506 -0.003770
0.75327 7.77522 2.09198 0.005315 -0.007417 0.007817
0.75581 9.70326 3.44491 -0.003145 0.024939 0.019018
6.55721 13.70448 4.73442 0.014357 -0.014587 -0.011146
0.80071 13.61563 3.33636 -0.183973 -0.067346 -0.128762
6.51642 11.62223 0.69183 -0.024435 -0.030020 0.057506
6.47584 5.80658 4.79211 0.003973 0.002341 0.011124
0.76600 11.61229 2.09737 -0.064576 0.004112 -0.081626
0.72730 5.78760 3.40167 0.005740 -0.004611 -0.001663
2.58475 16.67501 5.65279 -0.184565 0.028652 0.027540
6.50405 7.79205 6.11753 0.004795 -0.016175 0.004050
6.50590 9.71114 10.17635 0.020186 0.086742 -0.011159
0.75777 7.80401 7.51798 0.004689 0.016001 0.020229
0.76219 9.78935 8.80102 0.000484 -0.063891 0.021482
6.50942 13.62504 10.27239 0.152580 -0.008860 0.097319
0.78572 13.73448 8.91636 -0.102051 -0.451828 0.281346
6.51392 11.75136 6.10347 -0.002143 0.012935 -0.041508
6.47510 5.78581 10.21684 0.009016 -0.009694 -0.004294
0.76015 11.78977 7.52005 -0.007601 0.006639 -0.042820
0.72887 5.80640 8.83148 0.003736 0.020073 -0.029042
2.66924 7.77613 0.68337 -0.009306 -0.018561 -0.009823
2.66993 9.76695 4.82226 0.030684 -0.027720 -0.006630
4.58455 7.77296 2.09052 -0.001439 0.031194 0.023595
4.58800 9.70220 3.44518 0.005633 0.047144 0.012567
2.71609 13.65421 4.68994 -0.017427 0.570963 0.328920
4.63800 13.62881 3.33961 0.174985 -0.007166 -0.053321
2.68063 11.60470 0.71394 0.036682 -0.039880 0.065661
2.64415 5.80231 4.78980 0.002490 0.021379 0.021433
4.60228 11.61765 2.09950 0.070349 0.003874 -0.058002
4.56056 5.78943 3.40248 -0.002741 -0.012234 -0.003226
2.67153 7.79439 6.11335 -0.004642 -0.006326 -0.013283
2.67683 9.71350 10.18087 -0.022612 0.007939 -0.017123
4.58662 7.79879 7.51684 -0.006377 -0.007128 -0.006155
4.58906 9.77356 8.80293 0.003877 0.007026 -0.021709
2.67659 13.59316 10.31155 -0.072661 -0.036893 0.038678
4.56673 13.67014 8.93070 0.124418 -0.012522 -0.028258
2.67230 11.77035 6.09939 -0.005115 -0.296744 0.078402
2.64465 5.78470 10.21708 -0.005803 -0.003346 0.006752
4.59045 11.76718 7.50546 0.016457 -0.091033 0.003049
4.56003 5.80448 8.83004 -0.006118 0.003812 -0.016294
4.62523 16.70160 8.02418 0.112669 0.640688 -0.255349
2.71197 15.00439 5.65363 -0.038236 0.469419 -0.350305
0.85176 14.93202 2.29527 0.019442 0.022836 -0.001092
2.55956 4.50555 5.86561 0.003546 0.012872 -0.005417
0.64118 4.47947 2.34008 0.001412 0.001834 0.000764
2.77762 14.90425 0.51004 0.044452 0.088364 0.047012
0.98034 15.16388 8.14159 0.108792 0.086099 -0.052502
2.55794 4.48042 0.44561 0.003017 -0.003068 -0.001119
0.64367 4.52028 7.74289 0.004096 0.008577 0.010272
6.54946 15.03662 5.70425 -0.190924 -0.196844 0.048269
4.70765 14.93740 2.29019 -0.016603 -0.023278 0.065007
6.38959 4.51087 5.86840 0.003368 -0.003557 -0.004310
4.47499 4.48283 2.33958 0.001309 -0.011493 0.001549
6.60150 14.93129 0.49039 0.003295 0.027104 -0.058131
4.56940 15.05786 8.05816 -0.074279 0.221190 -0.029058
6.39029 4.48146 0.44483 -0.001336 -0.006395 0.002014
4.47460 4.51591 7.74525 0.005705 0.001183 0.005134
0.08740 15.02989 1.63990 0.000942 -0.013699 0.024695
7.15078 4.42324 6.51922 0.000440 -0.000232 -0.001010
1.40012 4.38725 1.68907 0.000709 -0.001078 0.002033
2.01217 15.04218 1.15151 -0.043064 -0.008251 0.016635
0.21017 15.73667 7.99724 -0.252976 0.379392 -0.147306
7.14903 4.38966 1.09629 0.000439 -0.002043 -0.000276
1.40585 4.42818 7.09357 -0.002473 0.003350 0.006719
7.19426 15.76561 5.61649 0.140755 0.210320 -0.042771
3.93081 15.04318 1.65359 -0.010533 0.020244 -0.019053
3.32011 4.41591 6.51678 -0.002407 0.006764 -0.005195
5.23341 4.39096 1.68810 0.002902 -0.003816 -0.000628
5.83521 15.05414 1.14009 0.006499 -0.028326 -0.014467
3.31676 4.38919 1.09682 0.002230 -0.002017 0.000683
5.23614 4.42616 7.09491 0.000689 0.001434 0.003153
3.31859 18.96256 7.12484 1.101261 -5.421093 -1.740450
3.58815 17.36922 6.84328 0.177250 -0.712796 -0.631098
6.17902 17.08535 7.80389 -0.263964 -0.165656 0.096871
2.77975 17.21078 4.15419 -0.026327 -0.340178 0.441101
4.27674 17.22979 9.50549 0.048674 -0.232365 -0.474441
0.97571 16.93705 5.93035 0.892729 -0.114344 -0.141494
3.16485 19.78368 7.36254 -1.555937 6.542217 2.291255
4.59360 18.89361 5.52072 -0.147132 -1.158792 0.376199
-----------------------------------------------------------------------------------
total drift: 0.020004 0.010451 -0.003331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9153760948 eV
energy without entropy= -443.8754450668 energy(sigma->0) = -443.90206575
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.920 0.167 1.792
6 0.711 0.927 0.153 1.791
7 0.727 0.931 0.058 1.716
8 0.706 0.915 0.148 1.770
9 0.726 0.937 0.059 1.722
10 0.706 0.916 0.149 1.771
11 0.619 0.906 0.437 1.961
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.714
14 0.726 0.922 0.057 1.704
15 0.724 0.920 0.060 1.703
16 0.711 0.920 0.151 1.782
17 0.706 0.929 0.171 1.807
18 0.726 0.917 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.915 0.055 1.696
21 0.706 0.914 0.148 1.769
22 0.725 0.925 0.057 1.706
23 0.724 0.922 0.060 1.706
24 0.725 0.925 0.057 1.706
25 0.723 0.929 0.062 1.714
26 0.706 0.921 0.166 1.793
27 0.711 0.922 0.152 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.934 0.058 1.718
31 0.706 0.917 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.924 0.057 1.707
35 0.724 0.923 0.060 1.706
36 0.710 0.934 0.156 1.801
37 0.705 0.924 0.172 1.801
38 0.726 0.923 0.056 1.704
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.621 0.930 0.464 2.015
43 1.240 2.947 0.005 4.192
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.940 0.009 4.196
48 1.248 2.948 0.011 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.243 2.948 0.010 4.201
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.191
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.170 0.012 0.001 0.183
74 1.000 2.070 0.006 3.076
75 1.473 3.748 0.005 5.226
76 1.476 3.741 0.006 5.222
77 1.475 3.742 0.006 5.222
78 1.472 3.742 0.004 5.219
79 1.470 3.806 0.010 5.286
80 1.495 3.567 0.000 5.063
--------------------------------------------------
tot 61.86 110.31 4.96 177.13
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 770.222
User time (sec): 768.242
System time (sec): 1.980
Elapsed time (sec): 770.304
Maximum memory used (kb): 1592124.
Average memory used (kb): N/A
Minor page faults: 182836
Major page faults: 0
Voluntary context switches: 7991