iterations/neb0_image03_iter61_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 21:50:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.66 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.536 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.353 0.593 0.523- 11 1.64 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.651- 74 1.07
74 0.449 0.684 0.644- 73 1.07 42 1.68 11 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.455 0.786 0.639-
80 0.582 0.766 0.513-
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)
0.848485860 0.307212400 0.063047920
0.848917560 0.385280730 0.444898420
0.098461080 0.307096950 0.193160460
0.098660790 0.383367310 0.318123380
0.856149080 0.540954200 0.436845480
0.103282480 0.537496110 0.307398960
0.850728360 0.458982310 0.064529030
0.845227590 0.229346550 0.442136940
0.099462630 0.458484340 0.193076680
0.095117440 0.228594440 0.314042050
0.332406160 0.657310920 0.528433830
0.848947370 0.307720780 0.564645710
0.849479290 0.383945090 0.939038530
0.099106930 0.308380000 0.693871530
0.099408330 0.386630940 0.812204090
0.850976470 0.537847210 0.949087730
0.102236560 0.541661710 0.824724980
0.850080960 0.463957490 0.562972450
0.845166110 0.228504170 0.942555830
0.099128210 0.465313550 0.693341170
0.095300630 0.229469960 0.814782940
0.348293580 0.307054220 0.063025140
0.348743830 0.385463530 0.444634420
0.598286640 0.307178250 0.193171390
0.599005750 0.383644840 0.317911700
0.353843500 0.539880220 0.434151210
0.606620370 0.538301350 0.308631490
0.350493020 0.457998880 0.067233150
0.345154910 0.229311220 0.442019010
0.601995700 0.459014500 0.193248440
0.595148480 0.228645910 0.314094960
0.348674220 0.307831040 0.564150650
0.349168830 0.383695050 0.939348090
0.598563900 0.307915710 0.693471620
0.599186930 0.385794930 0.812430410
0.350891020 0.536497210 0.952426200
0.598548320 0.539270080 0.824700440
0.348823390 0.463787830 0.563356910
0.345161470 0.228453490 0.942649840
0.599294480 0.464062090 0.692546320
0.595081790 0.229277460 0.814730170
0.596828540 0.659002940 0.743145200
0.353280640 0.593004210 0.523082740
0.110927670 0.589770440 0.211916830
0.334261270 0.178010190 0.541089960
0.083945750 0.176895690 0.216065640
0.362935300 0.588785500 0.047476170
0.125601240 0.598814180 0.753730160
0.334098350 0.176906600 0.041019040
0.084308140 0.178573170 0.714582610
0.854016290 0.593458630 0.527365490
0.614367310 0.590183730 0.212041560
0.834076230 0.178088840 0.541319360
0.584237740 0.176987570 0.215992160
0.861770440 0.590021470 0.044868920
0.593814010 0.594348880 0.743561330
0.834112850 0.176943900 0.040932400
0.584225840 0.178301020 0.714781350
0.011223000 0.593336880 0.151347050
0.933251030 0.174776660 0.601504820
0.182825330 0.173351330 0.155848900
0.262311590 0.593877040 0.106436590
0.027238000 0.622039090 0.736301600
0.933014800 0.173443210 0.101170260
0.183572230 0.175025760 0.654525110
0.938337420 0.622266360 0.518224670
0.513080260 0.594023560 0.152797790
0.433380300 0.174523510 0.601246240
0.683109060 0.173516020 0.155723680
0.761505590 0.594246720 0.104783650
0.432976220 0.173442530 0.101270700
0.683447300 0.174908550 0.654626900
0.437769090 0.725744530 0.650920110
0.449261010 0.683810520 0.644209820
0.797793730 0.674867450 0.718154350
0.365383740 0.679982290 0.393003510
0.560251120 0.679324840 0.880453660
0.124876190 0.667694740 0.546051540
0.454924760 0.785896130 0.639132210
0.581993170 0.765604660 0.512697650
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)
0.84848586 0.30721240 0.06304792
0.84891756 0.38528073 0.44489842
0.09846108 0.30709695 0.19316046
0.09866079 0.38336731 0.31812338
0.85614908 0.54095420 0.43684548
0.10328248 0.53749611 0.30739896
0.85072836 0.45898231 0.06452903
0.84522759 0.22934655 0.44213694
0.09946263 0.45848434 0.19307668
0.09511744 0.22859444 0.31404205
0.33240616 0.65731092 0.52843383
0.84894737 0.30772078 0.56464571
0.84947929 0.38394509 0.93903853
0.09910693 0.30838000 0.69387153
0.09940833 0.38663094 0.81220409
0.85097647 0.53784721 0.94908773
0.10223656 0.54166171 0.82472498
0.85008096 0.46395749 0.56297245
0.84516611 0.22850417 0.94255583
0.09912821 0.46531355 0.69334117
0.09530063 0.22946996 0.81478294
0.34829358 0.30705422 0.06302514
0.34874383 0.38546353 0.44463442
0.59828664 0.30717825 0.19317139
0.59900575 0.38364484 0.31791170
0.35384350 0.53988022 0.43415121
0.60662037 0.53830135 0.30863149
0.35049302 0.45799888 0.06723315
0.34515491 0.22931122 0.44201901
0.60199570 0.45901450 0.19324844
0.59514848 0.22864591 0.31409496
0.34867422 0.30783104 0.56415065
0.34916883 0.38369505 0.93934809
0.59856390 0.30791571 0.69347162
0.59918693 0.38579493 0.81243041
0.35089102 0.53649721 0.95242620
0.59854832 0.53927008 0.82470044
0.34882339 0.46378783 0.56335691
0.34516147 0.22845349 0.94264984
0.59929448 0.46406209 0.69254632
0.59508179 0.22927746 0.81473017
0.59682854 0.65900294 0.74314520
0.35328064 0.59300421 0.52308274
0.11092767 0.58977044 0.21191683
0.33426127 0.17801019 0.54108996
0.08394575 0.17689569 0.21606564
0.36293530 0.58878550 0.04747617
0.12560124 0.59881418 0.75373016
0.33409835 0.17690660 0.04101904
0.08430814 0.17857317 0.71458261
0.85401629 0.59345863 0.52736549
0.61436731 0.59018373 0.21204156
0.83407623 0.17808884 0.54131936
0.58423774 0.17698757 0.21599216
0.86177044 0.59002147 0.04486892
0.59381401 0.59434888 0.74356133
0.83411285 0.17694390 0.04093240
0.58422584 0.17830102 0.71478135
0.01122300 0.59333688 0.15134705
0.93325103 0.17477666 0.60150482
0.18282533 0.17335133 0.15584890
0.26231159 0.59387704 0.10643659
0.02723800 0.62203909 0.73630160
0.93301480 0.17344321 0.10117026
0.18357223 0.17502576 0.65452511
0.93833742 0.62226636 0.51822467
0.51308026 0.59402356 0.15279779
0.43338030 0.17452351 0.60124624
0.68310906 0.17351602 0.15572368
0.76150559 0.59424672 0.10478365
0.43297622 0.17344253 0.10127070
0.68344730 0.17490855 0.65462690
0.43776909 0.72574453 0.65092011
0.44926101 0.68381052 0.64420982
0.79779373 0.67486745 0.71815435
0.36538374 0.67998229 0.39300351
0.56025112 0.67932484 0.88045366
0.12487619 0.66769474 0.54605154
0.45492476 0.78589613 0.63913221
0.58199317 0.76560466 0.51269765
position of ions in cartesian coordinates (Angst):
6.50203199 7.78052268 0.68326670
6.50534015 9.75769682 4.82147985
0.75451710 7.77759878 2.09333013
0.75604750 9.70923717 3.44758578
6.56075601 13.70031426 4.73420805
0.79146397 13.61273398 3.33136245
6.51921650 11.62427778 0.69931788
6.47706354 5.80847659 4.79155297
0.76219208 11.61166609 2.09242218
0.72889445 5.78942851 3.40335535
2.54726164 16.64718782 5.72677481
6.50556859 7.79339802 6.11921237
6.50964475 9.72387014 10.17660470
0.75946632 7.81009356 7.51966618
0.76177597 9.79189251 8.80206690
6.52111779 13.62162601 10.28551049
0.78344898 13.71823280 8.93775904
6.51425540 11.75028018 6.10107881
6.47659242 5.78714231 10.21472259
0.75962939 11.78462403 7.51391853
0.73029826 5.81160210 8.83001456
2.66900853 7.77651659 0.68301983
2.67245884 9.76232645 4.81861881
4.58473035 7.77965780 2.09344858
4.59024096 9.71626595 3.44529175
2.71153812 13.67311443 4.70500954
4.64859256 13.63312765 3.34471970
2.68586306 11.59937123 0.72862313
2.64495659 5.80758182 4.79027494
4.61315325 11.62509303 2.09428359
4.56068232 5.79073205 3.40392875
2.67192542 7.79619049 6.11384727
2.67571566 9.71753758 10.17995948
4.58685502 7.79833485 7.51533225
4.59162936 9.77071956 8.80451959
2.68891298 13.58743564 10.32169036
4.58673563 13.65766190 8.93749309
2.67306852 11.74598334 6.10524531
2.64500686 5.78585878 10.21574141
4.59245353 11.75292930 7.50530453
4.56017126 5.80672681 8.82944268
4.57355678 16.69004026 8.05365775
2.70722487 15.01854322 5.66878365
0.85004983 14.93664412 2.29659779
2.56147754 4.50832167 5.86393258
0.64328468 4.48009562 2.34155952
2.78120950 14.91169933 0.51451160
0.96249486 15.16568769 8.16836971
2.56022907 4.48037193 0.44453400
0.64606171 4.52257982 7.74411754
6.54441223 15.03005196 5.71519693
4.70795813 14.94711118 2.29794952
6.39160956 4.51031358 5.86641865
4.47707223 4.48242260 2.34076320
6.60383306 14.94300175 0.48625615
4.55045614 15.05259860 8.05816746
6.39189018 4.48131660 0.44359506
4.47698103 4.51568729 7.74627133
0.08600297 15.02696849 1.64018733
7.15159597 4.42642865 6.51866413
1.40100879 4.39033045 1.68897505
2.01011995 15.04064869 1.15348100
0.20872752 15.75388640 7.97949188
7.14978571 4.39265743 1.09640841
1.40673236 4.43273740 7.09325879
7.19057348 15.75964229 5.61613549
3.93178534 15.04435949 1.65590938
3.32103658 4.42001732 6.51586183
5.23473304 4.39450143 1.68761801
5.83549349 15.05001128 1.13556766
3.31794007 4.39264020 1.09749691
5.23732500 4.42976892 7.09436192
3.35466831 18.38035112 7.05419047
3.44273205 17.31832199 6.98146931
6.11357313 17.09182801 7.78282541
2.79997214 17.22136747 4.25908122
4.29326036 17.20471676 9.54170523
0.95693873 16.91017052 5.91770251
3.48613393 19.90376257 6.92644193
4.45987186 19.38985674 5.55623773
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097646E+04 (-0.1159921E+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 = 22455.93116107
-Hartree energ DENC = -36639.76244674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69767838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00958436
eigenvalues EBANDS = -528.31752062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.64580933 eV
energy without entropy = 2097.63622497 energy(sigma->0) = 2097.64261455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236403E+04 (-0.2145688E+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 = 22455.93116107
-Hartree energ DENC = -36639.76244674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69767838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00406449
eigenvalues EBANDS = -2764.71514727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.75733718 eV
energy without entropy = -138.76140167 energy(sigma->0) = -138.75869201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249256E+03 (-0.3191690E+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 = 22455.93116107
-Hartree energ DENC = -36639.76244674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69767838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03130382
eigenvalues EBANDS = -3089.60540293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.68296115 eV
energy without entropy = -463.65165734 energy(sigma->0) = -463.67252655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1313448E+02 (-0.1308782E+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 = 22455.93116107
-Hartree energ DENC = -36639.76244674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69767838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02946370
eigenvalues EBANDS = -3102.74171876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81743685 eV
energy without entropy = -476.78797316 energy(sigma->0) = -476.80761562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4650655E+00 (-0.4648443E+00)
number of electron 325.9999967 magnetization
augmentation part 12.3300895 magnetization
Broyden mixing:
rms(total) = 0.43243E+01 rms(broyden)= 0.43212E+01
rms(prec ) = 0.45269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -36639.76244674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69767838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02946822
eigenvalues EBANDS = -3103.20677973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.28250236 eV
energy without entropy = -477.25303414 energy(sigma->0) = -477.27267962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2360116E+02 (-0.1483046E+02)
number of electron 325.9999959 magnetization
augmentation part 7.8929713 magnetization
Broyden mixing:
rms(total) = 0.41895E+01 rms(broyden)= 0.41874E+01
rms(prec ) = 0.45948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37030.43413214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.84426298
PAW double counting = 19949.03315163 -19280.55808858
entropy T*S EENTRO = 0.01875598
eigenvalues EBANDS = -2709.39832839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.68134324 eV
energy without entropy = -453.70009922 energy(sigma->0) = -453.68759524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5578118E-01 (-0.8294443E+01)
number of electron 325.9999995 magnetization
augmentation part 9.5988738 magnetization
Broyden mixing:
rms(total) = 0.21815E+01 rms(broyden)= 0.21785E+01
rms(prec ) = 0.23186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
1.1576 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37064.64851131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39333162
PAW double counting = 23466.14736859 -22795.75416426
entropy T*S EENTRO = -0.02061058
eigenvalues EBANDS = -2675.55601140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.62556206 eV
energy without entropy = -453.60495148 energy(sigma->0) = -453.61869187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6583352E+01 (-0.9823906E+00)
number of electron 325.9999994 magnetization
augmentation part 9.6417872 magnetization
Broyden mixing:
rms(total) = 0.13612E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.14963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
0.3986 0.9493 1.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37112.60057110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20666435
PAW double counting = 29008.76700980 -28339.31533615
entropy T*S EENTRO = -0.01670398
eigenvalues EBANDS = -2624.89630801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04220982 eV
energy without entropy = -447.02550584 energy(sigma->0) = -447.03664182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1581891E+00 (-0.2395161E+01)
number of electron 325.9999984 magnetization
augmentation part 8.8314250 magnetization
Broyden mixing:
rms(total) = 0.11919E+01 rms(broyden)= 0.11820E+01
rms(prec ) = 0.12428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
1.9685 0.9655 0.3852 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37139.11655685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53777721
PAW double counting = 34812.01851392 -34143.70065355
entropy T*S EENTRO = 0.04834430
eigenvalues EBANDS = -2603.80085920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.20039889 eV
energy without entropy = -447.24874320 energy(sigma->0) = -447.21651366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8275208E+00 (-0.3269688E+00)
number of electron 325.9999992 magnetization
augmentation part 8.7927841 magnetization
Broyden mixing:
rms(total) = 0.10911E+01 rms(broyden)= 0.10906E+01
rms(prec ) = 0.11492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
1.8890 0.9662 0.3984 0.5241 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37139.78595637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54997399
PAW double counting = 34889.55765044 -34220.98546886
entropy T*S EENTRO = 0.02701816
eigenvalues EBANDS = -2602.54913069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37287805 eV
energy without entropy = -446.39989621 energy(sigma->0) = -446.38188410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8729526E+00 (-0.5708602E-01)
number of electron 325.9999983 magnetization
augmentation part 8.8608230 magnetization
Broyden mixing:
rms(total) = 0.91350E+00 rms(broyden)= 0.91317E+00
rms(prec ) = 0.96713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
1.3262 1.3262 1.4929 0.8858 0.4258 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37138.88759417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19776179
PAW double counting = 34447.13317728 -33778.18134800
entropy T*S EENTRO = 0.00906311
eigenvalues EBANDS = -2602.58402078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49992549 eV
energy without entropy = -445.50898860 energy(sigma->0) = -445.50294652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2300202E+00 (-0.6384793E+00)
number of electron 325.9999993 magnetization
augmentation part 9.6716826 magnetization
Broyden mixing:
rms(total) = 0.11540E+01 rms(broyden)= 0.11432E+01
rms(prec ) = 0.12697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.2429 0.8628 0.8628 0.9793 0.9793 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37145.75295975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33880414
PAW double counting = 33394.55164466 -32724.75457342
entropy T*S EENTRO = -0.00831791
eigenvalues EBANDS = -2595.45753824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26990524 eV
energy without entropy = -445.26158733 energy(sigma->0) = -445.26713260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8477393E+00 (-0.1233257E+00)
number of electron 325.9999996 magnetization
augmentation part 8.9562368 magnetization
Broyden mixing:
rms(total) = 0.55318E+00 rms(broyden)= 0.53709E+00
rms(prec ) = 0.58560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
2.3445 0.9982 0.9982 0.7829 0.7829 0.4646 0.4014 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37146.73660640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91369469
PAW double counting = 34629.76212230 -33960.28697517
entropy T*S EENTRO = 0.01573859
eigenvalues EBANDS = -2594.90317522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42216593 eV
energy without entropy = -444.43790453 energy(sigma->0) = -444.42741213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2098793E+00 (-0.2500517E-01)
number of electron 325.9999994 magnetization
augmentation part 9.0445530 magnetization
Broyden mixing:
rms(total) = 0.25771E+00 rms(broyden)= 0.25766E+00
rms(prec ) = 0.27954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
2.3226 1.2973 1.2973 0.9855 0.6070 0.6070 0.5809 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37150.63745188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91989246
PAW double counting = 34624.52182322 -33955.00596895
entropy T*S EENTRO = -0.02837740
eigenvalues EBANDS = -2590.79523937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21228664 eV
energy without entropy = -444.18390924 energy(sigma->0) = -444.20282751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2770650E-01 (-0.2640619E-01)
number of electron 325.9999993 magnetization
augmentation part 9.1893445 magnetization
Broyden mixing:
rms(total) = 0.11800E+00 rms(broyden)= 0.11423E+00
rms(prec ) = 0.12192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.4600 1.5591 1.5591 1.0493 1.0493 0.6007 0.6007 0.6459 0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37153.89754520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88264112
PAW double counting = 34616.36501788 -33946.76692579
entropy T*S EENTRO = -0.04237094
eigenvalues EBANDS = -2587.53843248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18458014 eV
energy without entropy = -444.14220919 energy(sigma->0) = -444.17045649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2877313E-01 (-0.3092017E-02)
number of electron 325.9999993 magnetization
augmentation part 9.1531119 magnetization
Broyden mixing:
rms(total) = 0.50224E-01 rms(broyden)= 0.50140E-01
rms(prec ) = 0.53862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.5643 1.4887 1.4887 1.1804 1.1804 0.5868 0.5868 0.7618 0.7618 0.3788
0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37159.26295159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11077853
PAW double counting = 34783.51427742 -34113.93129091
entropy T*S EENTRO = -0.03209389
eigenvalues EBANDS = -2582.42510810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21335327 eV
energy without entropy = -444.18125938 energy(sigma->0) = -444.20265531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1042720E-01 (-0.1265506E-02)
number of electron 325.9999993 magnetization
augmentation part 9.2179246 magnetization
Broyden mixing:
rms(total) = 0.15595E+00 rms(broyden)= 0.15510E+00
rms(prec ) = 0.17243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.3306 2.3306 1.1816 1.1816 1.2309 0.9430 0.6200 0.6200 0.5422 0.5422
0.3799 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37161.19929703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15631863
PAW double counting = 34800.27106770 -34130.66961225
entropy T*S EENTRO = -0.05527382
eigenvalues EBANDS = -2580.54001897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22378047 eV
energy without entropy = -444.16850665 energy(sigma->0) = -444.20535586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1227400E-01 (-0.3723379E-03)
number of electron 325.9999993 magnetization
augmentation part 9.1747225 magnetization
Broyden mixing:
rms(total) = 0.57197E-01 rms(broyden)= 0.56704E-01
rms(prec ) = 0.62980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.5402 1.9652 1.9652 1.2178 1.2178 0.9851 0.9851 0.6368 0.6368 0.5738
0.5738 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37161.50223215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17400341
PAW double counting = 34795.85087736 -34126.25243278
entropy T*S EENTRO = -0.04068583
eigenvalues EBANDS = -2580.25407175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21150647 eV
energy without entropy = -444.17082064 energy(sigma->0) = -444.19794453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5142840E-02 (-0.4857773E-03)
number of electron 325.9999993 magnetization
augmentation part 9.1276586 magnetization
Broyden mixing:
rms(total) = 0.58442E-01 rms(broyden)= 0.57138E-01
rms(prec ) = 0.62695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.5058 2.5058 1.9208 1.2592 1.2592 1.0731 1.0731 0.6433 0.6433 0.7370
0.5747 0.5747 0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37162.02720719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23039690
PAW double counting = 34827.02649165 -34157.45145540
entropy T*S EENTRO = -0.02317901
eigenvalues EBANDS = -2579.78473154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21664931 eV
energy without entropy = -444.19347030 energy(sigma->0) = -444.20892297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1211330E-02 (-0.2254072E-03)
number of electron 325.9999993 magnetization
augmentation part 9.1535977 magnetization
Broyden mixing:
rms(total) = 0.10406E-01 rms(broyden)= 0.96464E-02
rms(prec ) = 0.11016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.8858 2.2145 1.4682 1.4682 1.1915 1.1915 1.0572 0.6490 0.6490 0.7745
0.7745 0.3795 0.3795 0.5908 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37163.15696574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23878815
PAW double counting = 34817.08327120 -34147.50407017
entropy T*S EENTRO = -0.03278585
eigenvalues EBANDS = -2578.65913350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21786064 eV
energy without entropy = -444.18507479 energy(sigma->0) = -444.20693202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1294468E-02 (-0.2561647E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1459030 magnetization
Broyden mixing:
rms(total) = 0.13430E-01 rms(broyden)= 0.13370E-01
rms(prec ) = 0.14797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.9619 2.2387 1.3975 1.3975 1.3314 1.3314 1.3153 0.9609 0.9609 0.6381
0.6381 0.7091 0.3795 0.3795 0.5605 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37163.33790229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25070004
PAW double counting = 34826.85560581 -34157.28068046
entropy T*S EENTRO = -0.02960982
eigenvalues EBANDS = -2578.49030367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21915511 eV
energy without entropy = -444.18954529 energy(sigma->0) = -444.20928517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8887313E-03 (-0.4404293E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1496355 magnetization
Broyden mixing:
rms(total) = 0.38857E-02 rms(broyden)= 0.38007E-02
rms(prec ) = 0.46583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
2.8405 2.1191 2.1191 1.3112 1.3112 1.3908 1.3908 0.9135 0.8951 0.7972
0.7972 0.6397 0.6397 0.3795 0.3795 0.5712 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37163.84140581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25777463
PAW double counting = 34831.19563456 -34161.62976151
entropy T*S EENTRO = -0.03125027
eigenvalues EBANDS = -2577.98407071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22004384 eV
energy without entropy = -444.18879357 energy(sigma->0) = -444.20962708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1035350E-02 (-0.1372590E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1527572 magnetization
Broyden mixing:
rms(total) = 0.53512E-02 rms(broyden)= 0.52915E-02
rms(prec ) = 0.61178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.8440 2.6135 2.6135 1.3550 1.3550 1.2818 1.2818 1.1454 0.9064 0.9064
0.8216 0.8216 0.6399 0.6399 0.3795 0.3795 0.5677 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37164.15149209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25777832
PAW double counting = 34828.75460143 -34159.19098398
entropy T*S EENTRO = -0.03215271
eigenvalues EBANDS = -2577.67186543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22107919 eV
energy without entropy = -444.18892648 energy(sigma->0) = -444.21036162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1084270E-02 (-0.2068210E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1523288 magnetization
Broyden mixing:
rms(total) = 0.40746E-02 rms(broyden)= 0.40726E-02
rms(prec ) = 0.45789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
4.2256 2.6150 1.7617 1.7617 1.4520 1.4520 1.2345 1.2345 0.9351 0.9351
0.8835 0.8835 0.6399 0.6399 0.7424 0.3795 0.3795 0.5690 0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37164.77469977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26716378
PAW double counting = 34832.50606982 -34162.94669047
entropy T*S EENTRO = -0.03194607
eigenvalues EBANDS = -2577.05509602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22216346 eV
energy without entropy = -444.19021739 energy(sigma->0) = -444.21151477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.5347607E-03 (-0.6892579E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1535091 magnetization
Broyden mixing:
rms(total) = 0.69387E-02 rms(broyden)= 0.69308E-02
rms(prec ) = 0.76503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
4.4502 2.8129 2.2258 1.5722 1.5722 1.1833 1.1833 1.1629 1.1629 1.2504
0.9332 0.9332 0.6400 0.6400 0.7964 0.7964 0.3795 0.3795 0.5682 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.21240610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27187977
PAW double counting = 34836.48323066 -34166.92583127
entropy T*S EENTRO = -0.03252327
eigenvalues EBANDS = -2576.62008329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22269822 eV
energy without entropy = -444.19017495 energy(sigma->0) = -444.21185713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1641788E-03 (-0.3166963E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1534921 magnetization
Broyden mixing:
rms(total) = 0.65199E-02 rms(broyden)= 0.65198E-02
rms(prec ) = 0.72076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
5.9513 2.8339 2.3588 1.9768 1.9768 1.2940 1.2940 1.1672 1.1672 1.0449
1.0449 0.6399 0.6399 0.8397 0.8397 0.8921 0.8084 0.3795 0.3795 0.5685
0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.30954306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26986641
PAW double counting = 34835.77751928 -34166.21932006
entropy T*S EENTRO = -0.03245222
eigenvalues EBANDS = -2576.52196802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22286240 eV
energy without entropy = -444.19041018 energy(sigma->0) = -444.21204499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1519819E-03 (-0.2334920E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1496797 magnetization
Broyden mixing:
rms(total) = 0.27941E-02 rms(broyden)= 0.26481E-02
rms(prec ) = 0.28920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
6.1906 3.0366 2.2656 1.8834 1.8834 1.3586 1.3586 1.1688 1.1688 1.0435
1.0435 0.6399 0.6399 0.3795 0.3795 0.9004 0.9004 0.8010 0.8010 0.7541
0.5685 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.42712555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27145170
PAW double counting = 34837.13198751 -34167.57298463
entropy T*S EENTRO = -0.03101347
eigenvalues EBANDS = -2576.40836522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22301438 eV
energy without entropy = -444.19200091 energy(sigma->0) = -444.21267656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.7695004E-04 (-0.6131101E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1504610 magnetization
Broyden mixing:
rms(total) = 0.96043E-03 rms(broyden)= 0.96020E-03
rms(prec ) = 0.10225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
6.6022 3.1881 2.4773 1.7190 1.7190 1.5092 1.5092 1.2693 1.2693 1.1240
1.1240 0.9955 0.9955 0.6399 0.6399 0.3795 0.3795 0.8458 0.8458 0.8007
0.8007 0.5685 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.43019150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26983823
PAW double counting = 34835.79852448 -34166.23862879
entropy T*S EENTRO = -0.03131342
eigenvalues EBANDS = -2576.40435561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22309133 eV
energy without entropy = -444.19177791 energy(sigma->0) = -444.21265352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2299995E-04 (-0.2575171E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1501915 magnetization
Broyden mixing:
rms(total) = 0.13498E-02 rms(broyden)= 0.13474E-02
rms(prec ) = 0.14882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
7.0955 3.1969 2.4560 2.4560 1.7087 1.7087 1.1582 1.1582 1.2383 1.2383
1.0277 1.0277 0.6399 0.6399 0.3795 0.3795 0.5685 0.5685 1.0360 0.9663
0.9663 0.8222 0.8222 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.43084337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26968601
PAW double counting = 34834.95251084 -34165.39252756
entropy T*S EENTRO = -0.03118761
eigenvalues EBANDS = -2576.40378792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22311433 eV
energy without entropy = -444.19192672 energy(sigma->0) = -444.21271846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2186770E-04 (-0.2698314E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1501974 magnetization
Broyden mixing:
rms(total) = 0.12823E-02 rms(broyden)= 0.12821E-02
rms(prec ) = 0.14222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
7.2580 3.3408 2.5149 2.5149 1.6025 1.6025 1.2611 1.2611 1.0809 1.0809
1.2625 1.2625 0.6399 0.6399 0.9946 0.9946 0.3795 0.3795 0.5685 0.5685
0.8019 0.8019 0.9197 0.8010 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.43836477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26903993
PAW double counting = 34834.12113933 -34164.56010400
entropy T*S EENTRO = -0.03119602
eigenvalues EBANDS = -2576.39668594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22313620 eV
energy without entropy = -444.19194018 energy(sigma->0) = -444.21273753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6696268E-05 (-0.1455635E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1501974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.93116107
-Hartree energ DENC = -37165.44164497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26848189
PAW double counting = 34833.76684534 -34164.20530971
entropy T*S EENTRO = -0.03130635
eigenvalues EBANDS = -2576.39324437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22314289 eV
energy without entropy = -444.19183654 energy(sigma->0) = -444.21270744
--------------------------------------------------------------------------------------------------------
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 -89.7148 2 -89.7409 3 -89.7110 4 -89.7171 5 -89.8368
6 -89.8579 7 -89.5781 8 -90.0560 9 -89.5785 10 -90.0492
11 -90.3864 12 -89.6822 13 -89.7226 14 -89.6937 15 -89.7624
16 -89.8266 17 -89.8097 18 -89.6900 19 -90.0506 20 -89.6959
21 -90.0579 22 -89.7066 23 -89.7560 24 -89.7116 25 -89.7152
26 -89.9652 27 -89.8469 28 -89.5475 29 -90.0597 30 -89.5746
31 -90.0489 32 -89.6917 33 -89.7187 34 -89.6900 35 -89.7601
36 -89.7716 37 -89.9249 38 -89.7100 39 -90.0437 40 -89.7228
41 -90.0557 42 -90.3065 43 -76.4982 44 -76.6663 45 -76.8432
46 -76.8477 47 -76.5932 48 -76.3777 49 -76.8437 50 -76.8454
51 -76.3517 52 -76.6179 53 -76.8382 54 -76.8451 55 -76.6545
56 -76.4318 57 -76.8499 58 -76.8392 59 -39.8516 60 -40.1541
61 -40.1853 62 -39.8121 63 -40.2868 64 -40.1846 65 -40.1553
66 -40.1681 67 -39.7765 68 -40.1604 69 -40.1813 70 -39.8143
71 -40.1817 72 -40.1502 73 -37.8814 74 -68.0456 75 -80.6263
76 -80.4126 77 -80.4090 78 -80.8652 79 -79.3062 80 -78.8782
E-fermi : -0.7377 XC(G=0): -5.5525 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1438 2.00000
2 -24.9532 2.00000
3 -24.4621 2.00000
4 -24.4022 2.00000
5 -22.9366 2.00000
6 -21.5829 2.00000
7 -21.5395 2.00000
8 -21.4469 2.00000
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10 -21.0524 2.00000
11 -21.0496 2.00000
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14 -20.8488 2.00000
15 -20.7142 2.00000
16 -20.6803 2.00000
17 -20.6188 2.00000
18 -20.6140 2.00000
19 -20.5635 2.00000
20 -20.5529 2.00000
21 -20.4571 2.00000
22 -20.2906 2.00000
23 -16.0843 2.00000
24 -12.2238 2.00000
25 -11.5457 2.00000
26 -11.2256 2.00000
27 -11.1497 2.00000
28 -10.8053 2.00000
29 -10.7935 2.00000
30 -10.5968 2.00000
31 -10.4814 2.00000
32 -10.3056 2.00000
33 -10.2717 2.00000
34 -10.1781 2.00000
35 -10.1614 2.00000
36 -10.0787 2.00000
37 -10.0531 2.00000
38 -9.9396 2.00000
39 -9.9183 2.00000
40 -9.8988 2.00000
41 -9.5883 2.00000
42 -9.5478 2.00000
43 -9.4974 2.00000
44 -9.4872 2.00000
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48 -9.0303 2.00000
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50 -8.7497 2.00000
51 -8.7102 2.00000
52 -8.5746 2.00000
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55 -8.2062 2.00000
56 -8.0108 2.00000
57 -7.9468 2.00000
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60 -7.6582 2.00000
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62 -7.5049 2.00000
63 -7.4385 2.00000
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65 -7.0091 2.00000
66 -6.9466 2.00000
67 -6.9371 2.00000
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70 -6.8010 2.00000
71 -6.7637 2.00000
72 -6.7189 2.00000
73 -6.6596 2.00000
74 -6.6452 2.00000
75 -6.5925 2.00000
76 -6.5143 2.00000
77 -6.3840 2.00000
78 -6.2480 2.00000
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80 -6.1051 2.00000
81 -5.8828 2.00000
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84 -5.6327 2.00000
85 -5.5926 2.00000
86 -5.5717 2.00000
87 -5.5148 2.00000
88 -5.5042 2.00000
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90 -5.4003 2.00000
91 -5.3740 2.00000
92 -5.2278 2.00000
93 -5.2228 2.00000
94 -5.0732 2.00000
95 -5.0175 2.00000
96 -4.9352 2.00000
97 -4.8758 2.00000
98 -4.8677 2.00000
99 -4.8608 2.00000
100 -4.8218 2.00000
101 -4.7386 2.00000
102 -4.6582 2.00000
103 -4.6430 2.00000
104 -4.5823 2.00000
105 -4.5724 2.00000
106 -4.5535 2.00000
107 -4.5067 2.00000
108 -4.4981 2.00000
109 -4.4420 2.00000
110 -4.4015 2.00000
111 -4.3956 2.00000
112 -4.3566 2.00000
113 -4.3026 2.00000
114 -4.2833 2.00000
115 -4.2718 2.00000
116 -4.2376 2.00000
117 -4.0894 2.00000
118 -4.0647 2.00000
119 -3.9847 2.00000
120 -3.9783 2.00000
121 -3.9351 2.00000
122 -3.9282 2.00000
123 -3.8569 2.00000
124 -3.6268 2.00000
125 -3.6001 2.00000
126 -3.5849 2.00000
127 -3.5666 2.00000
128 -3.4769 2.00000
129 -3.4286 2.00000
130 -3.4056 2.00000
131 -3.3675 2.00000
132 -3.3486 2.00000
133 -3.3181 2.00000
134 -3.3125 2.00000
135 -3.2003 2.00000
136 -3.0558 2.00000
137 -3.0156 2.00000
138 -2.5201 2.00000
139 -2.4938 2.00000
140 -2.4214 2.00000
141 -2.3265 2.00000
142 -2.2835 2.00000
143 -2.1932 2.00000
144 -2.1926 2.00000
145 -2.1798 2.00000
146 -2.1565 2.00000
147 -2.1106 2.00000
148 -2.1077 2.00000
149 -2.0837 2.00000
150 -2.0300 2.00000
151 -1.9860 2.00000
152 -1.9328 2.00000
153 -1.9085 2.00000
154 -1.8307 2.00000
155 -1.8123 2.00000
156 -1.6938 2.00000
157 -1.6467 2.00000
158 -1.6032 2.00000
159 -1.5136 2.00000
160 -1.3151 2.00035
161 -1.0625 2.04389
162 -0.8394 1.74966
163 -0.6855 0.57453
164 -0.5237 -0.06191
165 0.4430 -0.00000
166 0.7652 -0.00000
167 0.7697 -0.00000
168 0.8384 -0.00000
169 0.8408 -0.00000
170 0.8463 -0.00000
171 1.0176 -0.00000
172 1.0436 -0.00000
173 1.0814 -0.00000
174 1.1313 -0.00000
175 1.1903 -0.00000
176 1.3430 -0.00000
177 1.3576 -0.00000
178 1.5028 -0.00000
179 1.6908 -0.00000
180 1.7141 -0.00000
181 1.8337 -0.00000
182 1.8354 -0.00000
183 2.1982 -0.00000
184 2.2131 -0.00000
185 2.2791 -0.00000
186 2.3570 -0.00000
187 2.3675 -0.00000
188 2.4102 -0.00000
189 2.5321 -0.00000
190 2.5758 -0.00000
191 2.5980 -0.00000
192 2.6202 -0.00000
193 2.6467 -0.00000
194 2.6820 -0.00000
195 2.6846 -0.00000
196 2.9434 -0.00000
197 2.9503 -0.00000
198 3.0204 -0.00000
199 3.1160 -0.00000
200 3.2820 -0.00000
201 3.3093 -0.00000
202 3.3155 -0.00000
203 3.3301 -0.00000
204 3.3409 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1426 2.00000
2 -24.9532 2.00000
3 -24.4615 2.00000
4 -24.4016 2.00000
5 -22.9364 2.00000
6 -21.4261 2.00000
7 -21.4240 2.00000
8 -21.3931 2.00000
9 -21.3908 2.00000
10 -21.2911 2.00000
11 -21.2540 2.00000
12 -20.7343 2.00000
13 -20.7324 2.00000
14 -20.7066 2.00000
15 -20.6941 2.00000
16 -20.6920 2.00000
17 -20.6792 2.00000
18 -20.6337 2.00000
19 -20.5603 2.00000
20 -20.4723 2.00000
21 -20.4671 2.00000
22 -20.4184 2.00000
23 -16.0838 2.00000
24 -11.6970 2.00000
25 -11.6887 2.00000
26 -11.0773 2.00000
27 -11.0537 2.00000
28 -10.8430 2.00000
29 -10.8027 2.00000
30 -10.6925 2.00000
31 -10.6797 2.00000
32 -10.6019 2.00000
33 -10.4916 2.00000
34 -10.4231 2.00000
35 -10.3735 2.00000
36 -10.2135 2.00000
37 -10.1650 2.00000
38 -10.1505 2.00000
39 -10.1047 2.00000
40 -9.6205 2.00000
41 -9.5910 2.00000
42 -9.5429 2.00000
43 -9.4647 2.00000
44 -9.4250 2.00000
45 -9.3329 2.00000
46 -9.2653 2.00000
47 -9.2617 2.00000
48 -9.2044 2.00000
49 -9.1667 2.00000
50 -8.5763 2.00000
51 -8.5427 2.00000
52 -8.5155 2.00000
53 -8.3197 2.00000
54 -8.3171 2.00000
55 -8.2336 2.00000
56 -8.1429 2.00000
57 -7.9297 2.00000
58 -7.8413 2.00000
59 -7.6437 2.00000
60 -7.4125 2.00000
61 -7.4028 2.00000
62 -7.3488 2.00000
63 -7.3281 2.00000
64 -7.2199 2.00000
65 -7.2062 2.00000
66 -6.9869 2.00000
67 -6.8819 2.00000
68 -6.8023 2.00000
69 -6.7401 2.00000
70 -6.6797 2.00000
71 -6.5671 2.00000
72 -6.4982 2.00000
73 -6.4876 2.00000
74 -6.3757 2.00000
75 -6.2313 2.00000
76 -5.9622 2.00000
77 -5.8974 2.00000
78 -5.8541 2.00000
79 -5.8139 2.00000
80 -5.7609 2.00000
81 -5.7347 2.00000
82 -5.6940 2.00000
83 -5.6330 2.00000
84 -5.5429 2.00000
85 -5.5255 2.00000
86 -5.4602 2.00000
87 -5.4026 2.00000
88 -5.3704 2.00000
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90 -5.3035 2.00000
91 -5.2608 2.00000
92 -5.2434 2.00000
93 -5.2085 2.00000
94 -5.1483 2.00000
95 -5.1115 2.00000
96 -5.0596 2.00000
97 -5.0150 2.00000
98 -4.8728 2.00000
99 -4.8646 2.00000
100 -4.8405 2.00000
101 -4.8208 2.00000
102 -4.7786 2.00000
103 -4.7699 2.00000
104 -4.7522 2.00000
105 -4.7050 2.00000
106 -4.6742 2.00000
107 -4.5582 2.00000
108 -4.5423 2.00000
109 -4.5122 2.00000
110 -4.4287 2.00000
111 -4.4237 2.00000
112 -4.3845 2.00000
113 -4.3490 2.00000
114 -4.3149 2.00000
115 -4.2145 2.00000
116 -4.1972 2.00000
117 -4.1669 2.00000
118 -4.1420 2.00000
119 -4.0786 2.00000
120 -4.0487 2.00000
121 -3.9416 2.00000
122 -3.9202 2.00000
123 -3.8381 2.00000
124 -3.8111 2.00000
125 -3.7649 2.00000
126 -3.7120 2.00000
127 -3.6940 2.00000
128 -3.6747 2.00000
129 -3.5514 2.00000
130 -3.5078 2.00000
131 -3.4318 2.00000
132 -3.3373 2.00000
133 -3.2888 2.00000
134 -3.2388 2.00000
135 -3.2058 2.00000
136 -3.1748 2.00000
137 -3.1196 2.00000
138 -3.1109 2.00000
139 -2.9637 2.00000
140 -2.9458 2.00000
141 -2.9366 2.00000
142 -2.8896 2.00000
143 -2.7658 2.00000
144 -2.7347 2.00000
145 -2.5574 2.00000
146 -2.4832 2.00000
147 -2.2783 2.00000
148 -2.1991 2.00000
149 -2.1945 2.00000
150 -2.0822 2.00000
151 -2.0807 2.00000
152 -2.0334 2.00000
153 -2.0225 2.00000
154 -1.9063 2.00000
155 -1.9058 2.00000
156 -1.9018 2.00000
157 -1.7941 2.00000
158 -1.7899 2.00000
159 -1.7435 2.00000
160 -1.7085 2.00000
161 -1.6471 2.00000
162 -1.5712 2.00000
163 -1.5361 2.00000
164 -0.6846 0.56795
165 0.5087 -0.00000
166 0.5198 -0.00000
167 0.9811 -0.00000
168 0.9841 -0.00000
169 1.6830 -0.00000
170 1.7054 -0.00000
171 1.7467 -0.00000
172 1.7497 -0.00000
173 1.7675 -0.00000
174 1.7878 -0.00000
175 1.9211 -0.00000
176 1.9325 -0.00000
177 2.1238 -0.00000
178 2.1346 -0.00000
179 2.3287 -0.00000
180 2.3355 -0.00000
181 2.3889 -0.00000
182 2.4014 -0.00000
183 2.4999 -0.00000
184 2.5092 -0.00000
185 2.5165 -0.00000
186 2.5287 -0.00000
187 2.5462 -0.00000
188 2.5588 -0.00000
189 2.7364 -0.00000
190 2.7425 -0.00000
191 2.7732 -0.00000
192 2.7844 -0.00000
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194 2.9727 -0.00000
195 3.4680 -0.00000
196 3.4763 -0.00000
197 3.5526 -0.00000
198 3.5595 -0.00000
199 3.6311 -0.00000
200 3.6352 -0.00000
201 3.6542 -0.00000
202 3.6590 -0.00000
203 3.7531 -0.00000
204 3.7689 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1432 2.00000
2 -24.9527 2.00000
3 -24.4618 2.00000
4 -24.4018 2.00000
5 -22.9363 2.00000
6 -21.5661 2.00000
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8 -21.4465 2.00000
9 -21.0522 2.00000
10 -21.0519 2.00000
11 -21.0501 2.00000
12 -21.0463 2.00000
13 -20.8665 2.00000
14 -20.8487 2.00000
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16 -20.6796 2.00000
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19 -20.5732 2.00000
20 -20.5643 2.00000
21 -20.4510 2.00000
22 -20.2940 2.00000
23 -16.0843 2.00000
24 -11.9733 2.00000
25 -11.9453 2.00000
26 -11.3329 2.00000
27 -11.2956 2.00000
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32 -10.1978 2.00000
33 -10.1948 2.00000
34 -10.1286 2.00000
35 -10.0610 2.00000
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79 -6.1992 2.00000
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84 -5.6619 2.00000
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95 -5.2378 2.00000
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100 -4.8434 2.00000
101 -4.7914 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 28407.06286-33878.84536 27927.64812 133.52471 -133.53197 -101.30118
Hartree 32845.71669-27596.44472 31916.43491 116.43771 -134.59552 -69.44891
E(xc) -1327.78247 -1329.21741 -1327.24163 0.14780 -0.04297 -0.14728
Local -65505.98279 57200.42718-64069.58895 -266.37821 275.86373 153.09416
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augment -24.78289 -18.39567 -26.49588 1.87280 -1.72054 4.17976
Kinetic 4562.35873 4551.95530 4503.96442 17.86776 -10.36371 11.31113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2173072 -18.0157352 -20.3730613 -0.0012265 -1.4275960 -1.0620968
in kB -3.2125641 -13.7236159 -15.5193260 -0.0009343 -1.0874815 -0.8090599
external PRESSURE = -10.8185020 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.763E-04 -.272E-02 0.482E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.652E+01 -.122E-03 -.324E-02 -.737E-03
-.455E+02 -.452E+03 0.611E+01 0.679E+02 0.473E+03 -.125E+02 -.224E+02 -.210E+02 0.635E+01 -.374E-03 0.437E-02 0.484E-04
-.478E+01 -.202E+03 -.103E+02 0.343E+01 0.197E+03 -.710E+01 0.135E+01 0.498E+01 0.174E+02 -.719E-04 0.646E-02 -.171E-02
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.812E-04 -.360E-02 -.133E-06
0.260E+02 0.619E+03 -.506E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.124E-03 -.319E-02 0.284E-03
0.396E+02 -.847E+02 0.310E+02 -.447E+02 0.856E+02 -.355E+02 0.506E+01 -.850E+00 0.448E+01 -.284E-04 0.734E-03 -.386E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.559E-04 -.448E-03 0.429E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.866E+00 0.471E+01 -.785E-04 -.535E-03 -.337E-04
0.423E+02 -.863E+02 -.287E+02 -.474E+02 0.874E+02 0.331E+02 0.516E+01 -.113E+01 -.441E+01 -.668E-04 0.766E-03 0.774E-04
0.512E+02 -.115E+03 -.696E+01 -.576E+02 0.120E+03 0.524E+01 0.623E+01 -.520E+01 0.170E+01 -.217E-03 0.111E-02 -.256E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.857E+00 -.471E+01 -.562E-04 -.558E-03 -.933E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.859E+00 0.466E+01 -.724E-04 -.468E-03 0.125E-03
-.306E+02 -.120E+03 0.273E+02 0.358E+02 0.126E+03 -.280E+02 -.520E+01 -.617E+01 0.614E+00 -.164E-03 0.103E-02 0.207E-03
0.377E+02 -.823E+02 0.289E+02 -.429E+02 0.832E+02 -.333E+02 0.514E+01 -.903E+00 0.437E+01 -.120E-03 0.824E-03 -.959E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.851E+00 -.468E+01 -.103E-03 -.451E-03 0.655E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.852E+00 0.471E+01 -.113E-03 -.537E-03 -.955E-05
0.353E+02 -.850E+02 -.331E+02 -.404E+02 0.859E+02 0.375E+02 0.509E+01 -.964E+00 -.442E+01 -.206E-03 0.767E-03 0.113E-03
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.851E+00 -.471E+01 -.468E-04 -.562E-03 -.854E-04
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.467E+01 -.113E-03 -.471E-03 0.156E-03
0.216E+02 -.134E+03 -.250E+02 -.220E+02 0.140E+03 0.252E+02 0.492E+00 -.582E+01 -.399E+00 0.798E-03 0.279E-02 -.104E-02
0.306E+02 -.478E+03 -.418E+02 -.322E+02 0.477E+03 0.432E+02 0.142E+01 0.627E+00 -.141E+01 0.143E-02 0.967E-02 -.212E-02
-.209E+03 -.756E+03 -.560E+02 0.250E+03 0.770E+03 0.477E+02 -.413E+02 -.140E+02 0.826E+01 -.209E-02 0.822E-02 -.267E-02
-.245E+02 -.753E+03 0.340E+03 0.325E+02 0.772E+03 -.383E+03 -.783E+01 -.191E+02 0.436E+02 0.249E-02 0.944E-02 0.417E-02
0.425E+02 -.787E+03 -.329E+03 -.513E+02 0.803E+03 0.372E+03 0.884E+01 -.161E+02 -.437E+02 -.326E-04 0.696E-02 -.385E-02
0.197E+03 -.742E+03 0.494E+02 -.236E+03 0.753E+03 -.433E+02 0.394E+02 -.112E+02 -.606E+01 0.141E-02 0.794E-02 0.893E-03
0.114E+03 -.837E+03 -.166E+03 -.118E+03 0.850E+03 0.171E+03 0.400E+01 -.127E+02 -.592E+01 0.100E-01 -.281E-02 -.134E-01
-.181E+03 -.727E+03 0.259E+03 0.187E+03 0.726E+03 -.268E+03 -.639E+01 0.115E+01 0.881E+01 -.778E-02 0.701E-02 0.120E-01
-----------------------------------------------------------------------------------------------
-.685E+02 0.782E+01 0.117E+02 0.853E-13 0.216E-11 -.227E-12 0.685E+02 -.788E+01 -.117E+02 0.408E-02 0.845E-01 -.716E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50203 7.78052 0.68327 -0.005546 0.017296 0.004906
6.50534 9.75770 4.82148 -0.018804 -0.015727 -0.000478
0.75452 7.77760 2.09333 -0.004091 0.005548 0.000323
0.75605 9.70924 3.44759 -0.017900 -0.020365 -0.005184
6.56076 13.70031 4.73421 -0.033849 -0.007402 -0.009554
0.79146 13.61273 3.33136 0.028443 -0.008548 0.053579
6.51922 11.62428 0.69932 -0.014533 -0.024181 -0.000478
6.47706 5.80848 4.79155 -0.000627 0.004408 0.001287
0.76219 11.61167 2.09242 0.021646 -0.010010 0.016935
0.72889 5.78943 3.40336 0.000865 0.010834 -0.002797
2.54726 16.64719 5.72677 -0.083933 -0.056109 0.100062
6.50557 7.79340 6.11921 0.001674 0.006561 -0.003963
6.50964 9.72387 10.17660 -0.004778 -0.040092 0.009586
0.75947 7.81009 7.51967 -0.009074 -0.018420 -0.010850
0.76178 9.79189 8.80207 0.007094 -0.037354 0.015174
6.52112 13.62163 10.28551 0.035167 -0.022068 -0.010547
0.78345 13.71823 8.93776 0.010469 -0.095602 0.026889
6.51426 11.75028 6.10108 -0.009134 0.002418 -0.006326
6.47659 5.78714 10.21472 0.001078 0.023093 0.008506
0.75963 11.78462 7.51392 -0.007702 0.038573 0.043904
0.73030 5.81160 8.83001 0.000890 0.004794 0.001142
2.66901 7.77652 0.68302 0.007000 0.006733 0.006280
2.67246 9.76233 4.81862 0.017929 -0.029352 -0.031221
4.58473 7.77966 2.09345 0.005167 0.027876 0.003568
4.59024 9.71627 3.44529 0.020443 -0.025531 -0.007586
2.71154 13.67311 4.70501 0.033581 0.133792 0.106727
4.64859 13.63313 3.34472 -0.049972 0.019058 0.047393
2.68586 11.59937 0.72862 0.014445 0.013718 -0.027682
2.64496 5.80758 4.79027 0.002774 0.001666 -0.001301
4.61315 11.62509 2.09428 -0.018002 0.007971 0.062094
4.56068 5.79073 3.40393 0.006139 0.020036 -0.010057
2.67193 7.79619 6.11385 -0.001823 -0.015322 0.013100
2.67572 9.71754 10.17996 0.004281 -0.014019 0.011666
4.58686 7.79833 7.51533 0.009069 -0.001566 -0.004660
4.59163 9.77072 8.80452 0.002757 -0.010941 0.007700
2.68891 13.58744 10.32169 -0.054677 0.009380 -0.042277
4.58674 13.65766 8.93749 -0.010288 0.180198 -0.104619
2.67307 11.74598 6.10525 0.010354 0.045171 -0.011953
2.64501 5.78586 10.21574 0.000107 0.008284 0.008203
4.59245 11.75293 7.50530 0.026821 0.006062 0.010600
4.56017 5.80673 8.82944 0.003811 -0.003410 0.005672
4.57356 16.69004 8.05366 0.010054 -0.168392 0.068954
2.70722 15.01854 5.66878 0.115251 -0.151158 -0.180294
0.85005 14.93664 2.29660 -0.011315 0.008359 -0.011439
2.56148 4.50832 5.86393 -0.006227 -0.001649 0.007853
0.64328 4.48010 2.34156 0.000220 -0.000643 -0.000454
2.78121 14.91170 0.51451 0.009797 0.006803 0.033560
0.96249 15.16569 8.16837 0.021557 -0.009136 0.003396
2.56023 4.48037 0.44453 -0.004235 -0.009690 0.001206
0.64606 4.52258 7.74412 -0.005200 0.000203 -0.004515
6.54441 15.03005 5.71520 -0.106097 -0.085733 -0.012306
4.70796 14.94711 2.29795 0.003514 -0.016426 0.005313
6.39161 4.51031 5.86642 -0.001334 -0.005729 0.003638
4.47707 4.48242 2.34076 -0.001397 0.001094 0.003106
6.60383 14.94300 0.48626 -0.009789 0.006671 0.001881
4.55046 15.05260 8.05817 -0.004981 -0.105220 0.043894
6.39189 4.48132 0.44360 0.001758 0.004345 -0.003435
4.47698 4.51569 7.74627 -0.003791 -0.007897 -0.004029
0.08600 15.02697 1.64019 -0.005391 0.019626 0.002414
7.15160 4.42643 6.51866 0.006606 -0.000706 0.003920
1.40101 4.39033 1.68898 0.005672 0.002470 0.001101
2.01012 15.04065 1.15348 0.011043 -0.017739 -0.010922
0.20873 15.75389 7.97949 -0.129128 0.071603 -0.020919
7.14979 4.39266 1.09641 0.001675 0.001981 -0.001145
1.40673 4.43274 7.09326 0.006619 0.005211 0.000678
7.19057 15.75964 5.61614 0.054776 0.069692 -0.015939
3.93179 15.04436 1.65591 0.009127 0.003505 0.014349
3.32104 4.42002 6.51586 0.006156 0.007793 0.001477
5.23473 4.39450 1.68762 0.001418 0.000129 0.001981
5.83549 15.05001 1.13557 0.005682 0.015883 0.008835
3.31794 4.39264 1.09750 0.004635 0.001274 -0.000605
5.23733 4.42977 7.09436 0.005657 0.000446 0.000099
3.35467 18.38035 7.05419 0.121515 -0.221203 -0.150059
3.44273 17.31832 6.98147 -0.154772 -0.219723 0.005602
6.11357 17.09183 7.78283 -0.126581 -0.013448 0.010780
2.79997 17.22137 4.25908 0.145187 -0.034528 0.069242
4.29326 17.20472 9.54171 0.055349 0.039075 0.000360
0.95694 16.91017 5.91770 -0.057407 0.087668 -0.024767
3.48613 19.90376 6.92644 0.258064 0.138699 -0.378599
4.45987 19.38986 5.55624 -0.160957 0.439037 0.252022
-----------------------------------------------------------------------------------
total drift: 0.018925 0.025267 -0.027881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2231428941 eV
energy without entropy= -444.1918365403 energy(sigma->0) = -444.21270744
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.794
6 0.710 0.927 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.705 0.924 0.166 1.796
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.704 0.913 0.164 1.781
27 0.711 0.920 0.151 1.782
28 0.726 0.943 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.153 1.794
37 0.703 0.918 0.168 1.790
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.149 1.770
42 0.628 0.952 0.482 2.061
43 1.237 2.969 0.005 4.211
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.944 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.974 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.141
74 0.961 2.260 0.008 3.229
75 1.472 3.751 0.005 5.229
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.500 3.569 0.002 5.072
80 1.503 3.547 0.002 5.051
--------------------------------------------------
tot 61.82 110.36 5.00 177.19
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 776.496
User time (sec): 774.424
System time (sec): 2.072
Elapsed time (sec): 776.590
Maximum memory used (kb): 1584864.
Average memory used (kb): N/A
Minor page faults: 184673
Major page faults: 0
Voluntary context switches: 8216