iterations/neb0_image08_iter43_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:52:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 4 2.35 25 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.63 6 2.37 27 2.38 18 2.39
6 0.106 0.538 0.307- 44 1.67 26 2.36 9 2.36 5 2.37
7 0.851 0.459 0.066- 13 2.33 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 28 2.36 6 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.349 0.663 0.517- 76 1.65 78 1.69 80 1.72 43 1.73 74 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.33 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 33 2.36 13 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.544 0.822- 48 1.57 16 2.38 36 2.39 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.39 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 24 2.36 23 2.36
26 0.358 0.542 0.432- 43 1.64 27 2.34 6 2.36 38 2.37
27 0.608 0.540 0.308- 52 1.67 26 2.34 30 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.35 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.351 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.38
38 0.351 0.466 0.561- 26 2.37 23 2.38 40 2.38 20 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.661 0.749- 75 1.60 77 1.61 56 1.65 74 1.70
43 0.367 0.595 0.517- 26 1.64 11 1.73
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.123 0.603 0.780- 63 1.02 17 1.57
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.869 0.591 0.535- 66 0.99 5 1.63
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.598 0.596 0.746- 37 1.63 42 1.65
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.090 0.624 0.703- 48 1.02
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.944 0.623 0.523- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.435 0.754 0.661- 79 0.94
74 0.436 0.689 0.656- 42 1.70 11 1.77
75 0.784 0.679 0.718- 42 1.60
76 0.274 0.681 0.381- 11 1.65
77 0.553 0.679 0.889- 42 1.61
78 0.143 0.664 0.574- 11 1.69
79 0.436 0.791 0.658- 73 0.94
80 0.557 0.676 0.465- 11 1.72
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849342580 0.307619200 0.062929150
0.850032180 0.385115760 0.444451390
0.099253930 0.307426170 0.192736010
0.099471620 0.383395930 0.317894630
0.858432820 0.542068540 0.438574350
0.106046960 0.538485490 0.307491470
0.850513970 0.458545360 0.066045830
0.845549870 0.229706630 0.442157060
0.100569050 0.458835770 0.194094680
0.095365490 0.228982860 0.313767930
0.349046150 0.663038130 0.517388160
0.849673950 0.307974090 0.565015360
0.849792360 0.384140020 0.938818620
0.099643870 0.309136990 0.694110240
0.100404820 0.387735990 0.812669420
0.850804050 0.537263990 0.950836000
0.101709350 0.543817980 0.822138740
0.850856570 0.463962450 0.561717430
0.845549900 0.228987300 0.942607130
0.100405180 0.466739260 0.691709850
0.095729000 0.230071550 0.814997880
0.349181940 0.307700540 0.062901280
0.349226930 0.386308240 0.444711840
0.599235980 0.307741540 0.192591150
0.599816780 0.383651320 0.318496550
0.357684430 0.541602230 0.432275950
0.608312000 0.539504380 0.308314990
0.351788010 0.458458600 0.067919050
0.345422370 0.229654420 0.441952100
0.602398070 0.459466440 0.195582880
0.595543780 0.229342860 0.313864430
0.349083090 0.308342070 0.564410130
0.350235550 0.384379190 0.939512630
0.599189290 0.308423650 0.693555750
0.599643550 0.386395780 0.812726110
0.351280830 0.536796390 0.952628760
0.599590470 0.540611500 0.821520120
0.350580420 0.465958800 0.560761000
0.345778540 0.228965650 0.942708660
0.600185380 0.464772100 0.691463540
0.595568940 0.229694160 0.814706040
0.588913100 0.661363350 0.748605420
0.367233360 0.594879570 0.517263940
0.112108030 0.589352130 0.209073510
0.334694470 0.178232170 0.540658250
0.084333640 0.177282560 0.215927130
0.364295390 0.588807080 0.046939450
0.122795980 0.602976770 0.780096330
0.334510930 0.177495250 0.041090650
0.084627870 0.179496330 0.714018900
0.868931070 0.591475130 0.535131300
0.615304340 0.590952770 0.211758970
0.834418290 0.178356610 0.540960150
0.584695770 0.177725110 0.215826050
0.860903050 0.589659930 0.044741920
0.597687630 0.596332320 0.746363580
0.834596290 0.177494440 0.040919440
0.584555600 0.178879050 0.714439660
0.011756740 0.593828960 0.149510000
0.933512040 0.175120570 0.601177420
0.183239860 0.173719890 0.155809460
0.263819270 0.594091980 0.106067580
0.090256070 0.623979980 0.703292630
0.933492030 0.173858370 0.101030100
0.184108020 0.175713490 0.654272290
0.944484860 0.622725930 0.523212470
0.514013460 0.594896320 0.153012170
0.433740220 0.174698100 0.600781050
0.683613990 0.174129410 0.155733630
0.761712220 0.594673300 0.105175650
0.433424470 0.173974430 0.101219250
0.683795030 0.175349270 0.654420470
0.434574180 0.753561290 0.660653450
0.435798000 0.689236810 0.655512050
0.783818500 0.679477460 0.717620390
0.274440570 0.681047910 0.380781160
0.553334410 0.678535390 0.888942950
0.143145700 0.663791490 0.574236170
0.436371430 0.790690760 0.657834500
0.557046780 0.675753380 0.465387610
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)
0.84934258 0.30761920 0.06292915
0.85003218 0.38511576 0.44445139
0.09925393 0.30742617 0.19273601
0.09947162 0.38339593 0.31789463
0.85843282 0.54206854 0.43857435
0.10604696 0.53848549 0.30749147
0.85051397 0.45854536 0.06604583
0.84554987 0.22970663 0.44215706
0.10056905 0.45883577 0.19409468
0.09536549 0.22898286 0.31376793
0.34904615 0.66303813 0.51738816
0.84967395 0.30797409 0.56501536
0.84979236 0.38414002 0.93881862
0.09964387 0.30913699 0.69411024
0.10040482 0.38773599 0.81266942
0.85080405 0.53726399 0.95083600
0.10170935 0.54381798 0.82213874
0.85085657 0.46396245 0.56171743
0.84554990 0.22898730 0.94260713
0.10040518 0.46673926 0.69170985
0.09572900 0.23007155 0.81499788
0.34918194 0.30770054 0.06290128
0.34922693 0.38630824 0.44471184
0.59923598 0.30774154 0.19259115
0.59981678 0.38365132 0.31849655
0.35768443 0.54160223 0.43227595
0.60831200 0.53950438 0.30831499
0.35178801 0.45845860 0.06791905
0.34542237 0.22965442 0.44195210
0.60239807 0.45946644 0.19558288
0.59554378 0.22934286 0.31386443
0.34908309 0.30834207 0.56441013
0.35023555 0.38437919 0.93951263
0.59918929 0.30842365 0.69355575
0.59964355 0.38639578 0.81272611
0.35128083 0.53679639 0.95262876
0.59959047 0.54061150 0.82152012
0.35058042 0.46595880 0.56076100
0.34577854 0.22896565 0.94270866
0.60018538 0.46477210 0.69146354
0.59556894 0.22969416 0.81470604
0.58891310 0.66136335 0.74860542
0.36723336 0.59487957 0.51726394
0.11210803 0.58935213 0.20907351
0.33469447 0.17823217 0.54065825
0.08433364 0.17728256 0.21592713
0.36429539 0.58880708 0.04693945
0.12279598 0.60297677 0.78009633
0.33451093 0.17749525 0.04109065
0.08462787 0.17949633 0.71401890
0.86893107 0.59147513 0.53513130
0.61530434 0.59095277 0.21175897
0.83441829 0.17835661 0.54096015
0.58469577 0.17772511 0.21582605
0.86090305 0.58965993 0.04474192
0.59768763 0.59633232 0.74636358
0.83459629 0.17749444 0.04091944
0.58455560 0.17887905 0.71443966
0.01175674 0.59382896 0.14951000
0.93351204 0.17512057 0.60117742
0.18323986 0.17371989 0.15580946
0.26381927 0.59409198 0.10606758
0.09025607 0.62397998 0.70329263
0.93349203 0.17385837 0.10103010
0.18410802 0.17571349 0.65427229
0.94448486 0.62272593 0.52321247
0.51401346 0.59489632 0.15301217
0.43374022 0.17469810 0.60078105
0.68361399 0.17412941 0.15573363
0.76171222 0.59467330 0.10517565
0.43342447 0.17397443 0.10121925
0.68379503 0.17534927 0.65442047
0.43457418 0.75356129 0.66065345
0.43579800 0.68923681 0.65551205
0.78381850 0.67947746 0.71762039
0.27444057 0.68104791 0.38078116
0.55333441 0.67853539 0.88894295
0.14314570 0.66379149 0.57423617
0.43637143 0.79069076 0.65783450
0.55704678 0.67575338 0.46538761
position of ions in cartesian coordinates (Angst):
6.50859712 7.79082538 0.68197956
6.51388160 9.75351876 4.81663527
0.76059279 7.78593667 2.08873025
0.76226097 9.70996200 3.44510676
6.57825654 13.72853626 4.75294426
0.81264846 13.63779122 3.33236501
6.51757360 11.61321150 0.71575583
6.47953321 5.81759605 4.79177102
0.77067069 11.62056648 2.10345451
0.73079529 5.79926571 3.40038464
2.67477555 16.79223629 5.60707001
6.51113645 7.79981340 6.12321836
6.51204383 9.72880697 10.17422148
0.76358094 7.82926524 7.52225314
0.76941218 9.81987923 8.80710980
6.51979652 13.60685526 10.30445695
0.77940892 13.77284293 8.90973128
6.52019898 11.75040580 6.08747784
6.47953344 5.79937816 10.21527855
0.76941493 11.82073185 7.49623949
0.73358090 5.82683809 8.83234393
2.67581612 7.79288542 0.68167753
2.67616089 9.78371975 4.81945784
4.59200524 7.79392379 2.08716037
4.59645597 9.71643006 3.45162992
2.74097156 13.71672640 4.68468686
4.66155569 13.66359583 3.34128971
2.69578670 11.61101420 0.73605640
2.64700616 5.81627377 4.78954982
4.61623665 11.63653895 2.11958252
4.56371154 5.80838314 3.40143043
2.67505863 7.80913293 6.11665933
2.68389004 9.73486424 10.18174264
4.59164745 7.81119904 7.51624399
4.59512849 9.78593680 8.80772416
2.69190013 13.59501273 10.32388556
4.59472173 13.69163497 8.90302714
2.68653282 11.80096576 6.07711275
2.64973553 5.79882985 10.21637885
4.59928059 11.77091116 7.49357016
4.56390434 5.81728023 8.82918118
4.51289998 16.74982047 8.11283157
2.81414596 15.06603897 5.60572381
0.85909504 14.92604991 2.26578399
2.56479719 4.51394358 5.85925403
0.64625712 4.48989357 2.34005845
2.79163200 14.91224587 0.50869502
0.94099787 15.27111027 8.45410675
2.56339071 4.49528020 0.44531006
0.64851183 4.54595995 7.73800846
6.65870568 14.97981744 5.79935703
4.71513869 14.96658804 2.29488702
6.39423080 4.51709518 5.86252580
4.48058216 4.50110168 2.33896302
6.59718616 14.93384532 0.48487982
4.58014008 15.10283160 8.08853617
6.39559483 4.49525969 0.44345461
4.47950802 4.53032660 7.74256835
0.09009307 15.03943101 1.62027874
7.15359611 4.43513858 6.51511601
1.40418537 4.39966468 1.68854763
2.02167345 15.04609230 1.14948194
0.69164129 15.80304177 7.62176509
7.15344278 4.40317185 1.09488946
1.41083817 4.45015499 7.09051892
7.23768193 15.77128145 5.67018957
3.93893655 15.06646318 1.65823267
3.32379468 4.42443902 6.51082044
5.23860237 4.41003626 1.68772584
5.83707691 15.06081493 1.13981586
3.32137506 4.40611121 1.09693933
5.23998969 4.44093068 7.09212478
3.33018540 19.08484394 7.15967321
3.33956365 17.45574930 7.10395452
6.00647955 17.20858205 7.77703875
2.10306553 17.24835558 4.12662443
4.24025692 17.18472299 9.63370587
1.09693981 16.81131603 6.22314668
3.34395791 20.02519233 7.12912351
4.26870518 17.11426525 5.04352653
--------------------------------------------------------------------------------------------------------
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 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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 2344
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095045E+04 (-0.1161200E+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 = 23787.04845406
-Hartree energ DENC = -37961.43924440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10398509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00850128
eigenvalues EBANDS = -540.76410604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.04494287 eV
energy without entropy = 2095.03644159 energy(sigma->0) = 2095.04210911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2238145E+04 (-0.2147494E+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 = 23787.04845406
-Hartree energ DENC = -37961.43924440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10398509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01235919
eigenvalues EBANDS = -2778.91345343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.10054661 eV
energy without entropy = -143.11290580 energy(sigma->0) = -143.10466634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3228899E+03 (-0.3195890E+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 = 23787.04845406
-Hartree energ DENC = -37961.43924440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10398509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02041537
eigenvalues EBANDS = -3101.77055264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.99042038 eV
energy without entropy = -465.97000500 energy(sigma->0) = -465.98361525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1278032E+02 (-0.1272796E+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 = 23787.04845406
-Hartree energ DENC = -37961.43924440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10398509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02229388
eigenvalues EBANDS = -3114.54899562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.77074186 eV
energy without entropy = -478.74844798 energy(sigma->0) = -478.76331057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4642583E+00 (-0.4640558E+00)
number of electron 326.0000158 magnetization
augmentation part 12.2170589 magnetization
Broyden mixing:
rms(total) = 0.42734E+01 rms(broyden)= 0.42700E+01
rms(prec ) = 0.44598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -37961.43924440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10398509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02234730
eigenvalues EBANDS = -3115.01320048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.23500014 eV
energy without entropy = -479.21265285 energy(sigma->0) = -479.22755104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3177603E+02 (-0.1443891E+02)
number of electron 326.0000136 magnetization
augmentation part 9.4444640 magnetization
Broyden mixing:
rms(total) = 0.27078E+01 rms(broyden)= 0.27059E+01
rms(prec ) = 0.27672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38368.54569005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43179511
PAW double counting = 19896.49956273 -19227.56165466
entropy T*S EENTRO = 0.01839494
eigenvalues EBANDS = -2696.23170942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.45897310 eV
energy without entropy = -447.47736804 energy(sigma->0) = -447.46510475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7367858E+00 (-0.5954605E+01)
number of electron 326.0000144 magnetization
augmentation part 9.1187303 magnetization
Broyden mixing:
rms(total) = 0.13645E+01 rms(broyden)= 0.13627E+01
rms(prec ) = 0.14334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
1.1943 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38422.08037930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46923749
PAW double counting = 26851.07336705 -26182.16795452
entropy T*S EENTRO = -0.01409252
eigenvalues EBANDS = -2647.40626535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.19575889 eV
energy without entropy = -448.18166636 energy(sigma->0) = -448.19106138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1489336E+01 (-0.8518021E+00)
number of electron 326.0000135 magnetization
augmentation part 9.0175438 magnetization
Broyden mixing:
rms(total) = 0.99920E+00 rms(broyden)= 0.99670E+00
rms(prec ) = 0.10789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.2804 1.2804 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38428.78773836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03316770
PAW double counting = 30786.40174804 -30117.11324151
entropy T*S EENTRO = 0.00491007
eigenvalues EBANDS = -2642.17559739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70642320 eV
energy without entropy = -446.71133327 energy(sigma->0) = -446.70805989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3872745E+00 (-0.1481069E+01)
number of electron 326.0000145 magnetization
augmentation part 9.4257007 magnetization
Broyden mixing:
rms(total) = 0.55590E+00 rms(broyden)= 0.55168E+00
rms(prec ) = 0.64324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
2.2148 0.9617 0.9617 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38445.37594574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31478927
PAW double counting = 32819.52674126 -32150.04602998
entropy T*S EENTRO = -0.01329276
eigenvalues EBANDS = -2626.65573904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31914873 eV
energy without entropy = -446.30585597 energy(sigma->0) = -446.31471781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4670095E+00 (-0.8895402E-01)
number of electron 326.0000136 magnetization
augmentation part 9.1151448 magnetization
Broyden mixing:
rms(total) = 0.55637E+00 rms(broyden)= 0.55251E+00
rms(prec ) = 0.62720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.2741 1.0453 1.0453 0.7079 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38476.31914268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38673753
PAW double counting = 34916.99105020 -34247.75007948
entropy T*S EENTRO = -0.01286643
eigenvalues EBANDS = -2598.07816659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85213918 eV
energy without entropy = -445.83927275 energy(sigma->0) = -445.84785037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1855578E+00 (-0.3493273E+00)
number of electron 326.0000144 magnetization
augmentation part 9.3175333 magnetization
Broyden mixing:
rms(total) = 0.37049E+00 rms(broyden)= 0.36593E+00
rms(prec ) = 0.42757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.3151 1.2802 0.9501 0.9501 0.5271 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38481.88706311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70498458
PAW double counting = 34965.61701653 -34296.29137137
entropy T*S EENTRO = -0.03564959
eigenvalues EBANDS = -2592.70482670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66658140 eV
energy without entropy = -445.63093181 energy(sigma->0) = -445.65469820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4536893E-01 (-0.1406399E+00)
number of electron 326.0000138 magnetization
augmentation part 9.1563060 magnetization
Broyden mixing:
rms(total) = 0.23379E+00 rms(broyden)= 0.23102E+00
rms(prec ) = 0.26101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.2276 1.6613 0.9639 0.8638 0.8638 0.5245 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38480.45484424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88680078
PAW double counting = 34958.62368524 -34289.27547976
entropy T*S EENTRO = -0.04944539
eigenvalues EBANDS = -2594.28225736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62121246 eV
energy without entropy = -445.57176708 energy(sigma->0) = -445.60473067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1193785E-01 (-0.7582538E-01)
number of electron 326.0000143 magnetization
augmentation part 9.2920169 magnetization
Broyden mixing:
rms(total) = 0.25246E+00 rms(broyden)= 0.25071E+00
rms(prec ) = 0.29157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.3748 2.3748 0.8958 0.8958 0.8614 0.8614 0.4608 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38480.14582341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80860830
PAW double counting = 34794.43822352 -34125.00050215
entropy T*S EENTRO = -0.06274207
eigenvalues EBANDS = -2594.60124276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63315031 eV
energy without entropy = -445.57040824 energy(sigma->0) = -445.61223629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3406510E-01 (-0.2955049E-01)
number of electron 326.0000140 magnetization
augmentation part 9.2108497 magnetization
Broyden mixing:
rms(total) = 0.57966E-01 rms(broyden)= 0.54706E-01
rms(prec ) = 0.62288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.6965 2.4924 1.0434 0.8555 0.8555 0.8973 0.8973 0.4465 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.63024227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89684234
PAW double counting = 34684.03631435 -34014.56966184
entropy T*S EENTRO = -0.07321384
eigenvalues EBANDS = -2595.18945222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59908521 eV
energy without entropy = -445.52587137 energy(sigma->0) = -445.57468060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6909659E-02 (-0.1397606E-02)
number of electron 326.0000140 magnetization
augmentation part 9.2168681 magnetization
Broyden mixing:
rms(total) = 0.57325E-01 rms(broyden)= 0.57189E-01
rms(prec ) = 0.65435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.7271 2.4836 1.1695 0.9040 0.9040 0.8114 0.8114 0.6952 0.4555 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.32761536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92826577
PAW double counting = 34626.35125421 -33956.85431359
entropy T*S EENTRO = -0.07348097
eigenvalues EBANDS = -2595.56043319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60599487 eV
energy without entropy = -445.53251390 energy(sigma->0) = -445.58150121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1061627E-02 (-0.6961020E-03)
number of electron 326.0000140 magnetization
augmentation part 9.2297294 magnetization
Broyden mixing:
rms(total) = 0.15072E-01 rms(broyden)= 0.14821E-01
rms(prec ) = 0.17815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
2.8899 2.4102 1.2910 0.9869 0.9869 0.8821 0.7408 0.7408 0.2913 0.4486
0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.74358646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95341696
PAW double counting = 34622.74340201 -33953.24839286
entropy T*S EENTRO = -0.07630353
eigenvalues EBANDS = -2595.16379761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60493324 eV
energy without entropy = -445.52862971 energy(sigma->0) = -445.57949873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1800585E-02 (-0.1818217E-03)
number of electron 326.0000140 magnetization
augmentation part 9.2316931 magnetization
Broyden mixing:
rms(total) = 0.11720E-01 rms(broyden)= 0.11540E-01
rms(prec ) = 0.14717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.9791 2.2229 2.2229 0.8926 0.8926 0.9256 0.9256 0.7571 0.7571 0.2913
0.4515 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38480.08852832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98400825
PAW double counting = 34623.50269194 -33954.01336553
entropy T*S EENTRO = -0.07743720
eigenvalues EBANDS = -2594.84443124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60673383 eV
energy without entropy = -445.52929663 energy(sigma->0) = -445.58092143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2499750E-02 (-0.4185357E-04)
number of electron 326.0000140 magnetization
augmentation part 9.2286044 magnetization
Broyden mixing:
rms(total) = 0.42495E-02 rms(broyden)= 0.42348E-02
rms(prec ) = 0.65633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
3.0995 2.5752 2.1962 1.1884 0.9543 0.9543 1.0258 0.7764 0.7764 0.7703
0.2913 0.4513 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38480.07334814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00005775
PAW double counting = 34626.69377143 -33957.21189908
entropy T*S EENTRO = -0.07720284
eigenvalues EBANDS = -2594.87094096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60923358 eV
energy without entropy = -445.53203074 energy(sigma->0) = -445.58349930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2224859E-02 (-0.6722923E-04)
number of electron 326.0000140 magnetization
augmentation part 9.2343707 magnetization
Broyden mixing:
rms(total) = 0.18582E-01 rms(broyden)= 0.18536E-01
rms(prec ) = 0.21839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
3.2854 2.4032 2.4032 1.1791 1.1791 0.9393 0.9393 0.7857 0.7857 0.2913
0.8555 0.4513 0.7328 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.62198747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98467253
PAW double counting = 34613.83890927 -33944.35580346
entropy T*S EENTRO = -0.07782312
eigenvalues EBANDS = -2595.30975445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61145844 eV
energy without entropy = -445.53363531 energy(sigma->0) = -445.58551740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1234552E-02 (-0.8465910E-04)
number of electron 326.0000140 magnetization
augmentation part 9.2248272 magnetization
Broyden mixing:
rms(total) = 0.17635E-01 rms(broyden)= 0.17430E-01
rms(prec ) = 0.20080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
4.0151 2.3341 2.3341 2.1511 0.9600 0.9600 1.0767 1.0767 0.7728 0.7728
0.2913 0.8224 0.4509 0.6437 0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.48414926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99209923
PAW double counting = 34619.05772107 -33949.57608589
entropy T*S EENTRO = -0.07600863
eigenvalues EBANDS = -2595.45659778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61269299 eV
energy without entropy = -445.53668436 energy(sigma->0) = -445.58735678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1343023E-02 (-0.4288212E-04)
number of electron 326.0000140 magnetization
augmentation part 9.2293478 magnetization
Broyden mixing:
rms(total) = 0.31963E-02 rms(broyden)= 0.31247E-02
rms(prec ) = 0.35553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
4.3831 2.9655 2.4072 1.7430 1.2190 1.2190 0.9580 0.9580 0.7823 0.7823
0.8248 0.8248 0.2913 0.4509 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.17276580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98537945
PAW double counting = 34618.24366416 -33948.75773683
entropy T*S EENTRO = -0.07678075
eigenvalues EBANDS = -2595.76612450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61403601 eV
energy without entropy = -445.53725526 energy(sigma->0) = -445.58844243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4271721E-03 (-0.1822508E-04)
number of electron 326.0000140 magnetization
augmentation part 9.2317283 magnetization
Broyden mixing:
rms(total) = 0.66754E-02 rms(broyden)= 0.66270E-02
rms(prec ) = 0.75722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.0907 3.1102 2.4558 1.6432 1.6432 0.9164 0.9164 0.9883 0.9595 0.9595
0.7645 0.7645 0.2913 0.4510 0.6244 0.6244 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.18009513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98778122
PAW double counting = 34622.28164747 -33952.79697758
entropy T*S EENTRO = -0.07723544
eigenvalues EBANDS = -2595.75991199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61446318 eV
energy without entropy = -445.53722775 energy(sigma->0) = -445.58871804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1878023E-03 (-0.5304479E-05)
number of electron 326.0000140 magnetization
augmentation part 9.2303120 magnetization
Broyden mixing:
rms(total) = 0.42181E-02 rms(broyden)= 0.42175E-02
rms(prec ) = 0.47547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
6.4921 3.0533 2.3669 2.0656 1.3934 1.0397 1.0397 0.9004 0.9004 0.9083
0.9083 0.7681 0.7681 0.2913 0.4509 0.7588 0.6126 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.17253994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99008416
PAW double counting = 34624.47077103 -33954.98795787
entropy T*S EENTRO = -0.07714844
eigenvalues EBANDS = -2595.76818819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61465099 eV
energy without entropy = -445.53750254 energy(sigma->0) = -445.58893484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1309511E-03 (-0.4669250E-05)
number of electron 326.0000140 magnetization
augmentation part 9.2298637 magnetization
Broyden mixing:
rms(total) = 0.88073E-03 rms(broyden)= 0.83873E-03
rms(prec ) = 0.94661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
6.7773 3.0581 2.3138 2.3138 1.5368 1.0234 1.0234 1.0246 1.0246 0.9356
0.9356 0.2913 0.7588 0.7588 0.7608 0.7608 0.4509 0.5940 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.04696995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98518347
PAW double counting = 34621.89690138 -33952.41255062
entropy T*S EENTRO = -0.07699456
eigenvalues EBANDS = -2595.89067991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61478194 eV
energy without entropy = -445.53778738 energy(sigma->0) = -445.58911708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7625478E-04 (-0.1252332E-05)
number of electron 326.0000140 magnetization
augmentation part 9.2293355 magnetization
Broyden mixing:
rms(total) = 0.16000E-02 rms(broyden)= 0.15844E-02
rms(prec ) = 0.18383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
7.0164 2.8505 2.4625 2.4625 1.5174 1.0198 1.0198 1.0969 1.0581 1.0581
0.9311 0.9311 0.2913 0.7697 0.7697 0.4510 0.7271 0.7271 0.6104 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.02696748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98573473
PAW double counting = 34621.31960266 -33951.83549118
entropy T*S EENTRO = -0.07687703
eigenvalues EBANDS = -2595.91118815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61485819 eV
energy without entropy = -445.53798116 energy(sigma->0) = -445.58923252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4808239E-04 (-0.3605384E-06)
number of electron 326.0000140 magnetization
augmentation part 9.2293141 magnetization
Broyden mixing:
rms(total) = 0.15155E-02 rms(broyden)= 0.15151E-02
rms(prec ) = 0.17484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
7.4228 3.0415 2.5307 2.5307 1.6753 1.6753 1.0360 1.0360 0.9423 0.9423
1.0166 1.0166 0.2913 0.7644 0.7644 0.8594 0.7595 0.7595 0.4509 0.6029
0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38479.00689326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98584181
PAW double counting = 34621.48860690 -33952.00425988
entropy T*S EENTRO = -0.07687333
eigenvalues EBANDS = -2595.93165678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61490627 eV
energy without entropy = -445.53803294 energy(sigma->0) = -445.58928183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4268679E-04 (-0.3608527E-06)
number of electron 326.0000140 magnetization
augmentation part 9.2297751 magnetization
Broyden mixing:
rms(total) = 0.22152E-03 rms(broyden)= 0.18398E-03
rms(prec ) = 0.21417E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
7.6502 3.1277 3.1277 2.4603 2.0130 1.5183 1.3841 1.0802 1.0802 0.9420
0.9420 0.9553 0.9553 0.2913 0.7633 0.7633 0.8651 0.7685 0.7685 0.4509
0.6017 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38478.98285842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98546321
PAW double counting = 34621.81330422 -33952.32873475
entropy T*S EENTRO = -0.07695607
eigenvalues EBANDS = -2595.95549542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61494896 eV
energy without entropy = -445.53799289 energy(sigma->0) = -445.58929694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2470399E-04 (-0.2555900E-06)
number of electron 326.0000140 magnetization
augmentation part 9.2298997 magnetization
Broyden mixing:
rms(total) = 0.70018E-03 rms(broyden)= 0.69647E-03
rms(prec ) = 0.79772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
7.7148 3.6667 2.8547 2.4146 1.8011 1.8011 1.0974 1.0974 1.1934 0.9449
0.9449 1.0161 1.0161 0.2913 0.7638 0.7638 0.4509 0.8629 0.8629 0.7818
0.7818 0.6026 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38478.96847181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98566265
PAW double counting = 34621.86134441 -33952.37699630
entropy T*S EENTRO = -0.07699243
eigenvalues EBANDS = -2595.96984846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61497367 eV
energy without entropy = -445.53798124 energy(sigma->0) = -445.58930952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3935864E-05 (-0.6675537E-07)
number of electron 326.0000140 magnetization
augmentation part 9.2298997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23787.04845406
-Hartree energ DENC = -38478.95690042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98539633
PAW double counting = 34621.90125657 -33952.41698844
entropy T*S EENTRO = -0.07696472
eigenvalues EBANDS = -2595.98110518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61497760 eV
energy without entropy = -445.53801288 energy(sigma->0) = -445.58932270
--------------------------------------------------------------------------------------------------------
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 -89.8963 2 -89.8987 3 -89.8877 4 -89.8675 5 -90.0408
6 -90.0366 7 -89.7525 8 -90.2344 9 -89.7528 10 -90.2270
11 -89.9832 12 -89.8528 13 -89.8914 14 -89.8756 15 -89.9718
16 -90.1184 17 -90.0922 18 -89.8737 19 -90.2237 20 -89.9310
21 -90.2382 22 -89.8878 23 -89.9142 24 -89.8916 25 -89.8695
26 -89.9432 27 -90.0425 28 -89.7372 29 -90.2418 30 -89.7580
31 -90.2268 32 -89.8615 33 -89.8885 34 -89.8652 35 -89.9446
36 -90.0825 37 -90.2142 38 -89.8866 39 -90.2212 40 -89.9253
41 -90.2336 42 -90.1214 43 -75.9254 44 -76.7642 45 -77.0135
46 -77.0108 47 -76.7494 48 -76.5852 49 -77.0119 50 -77.0187
51 -76.4920 52 -76.7786 53 -77.0020 54 -77.0096 55 -76.8047
56 -76.5633 57 -77.0143 58 -77.0082 59 -39.9614 60 -40.3220
61 -40.3529 62 -39.9205 63 -39.7368 64 -40.3536 65 -40.3278
66 -40.1114 67 -39.9654 68 -40.3338 69 -40.3520 70 -39.9535
71 -40.3523 72 -40.3223 73 -38.1131 74 -68.1249 75 -80.3230
76 -79.3150 77 -80.2786 78 -80.1282 79 -77.9609 80 -79.2053
E-fermi : -0.9282 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.3058 2.00000
3 -24.2108 2.00000
4 -23.4583 2.00000
5 -22.8177 2.00000
6 -22.4257 2.00000
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23 -14.8514 2.00000
24 -12.3919 2.00000
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32 -10.4438 2.00000
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131 -3.4792 2.00000
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133 -3.4153 2.00000
134 -3.2738 2.00000
135 -3.2081 2.00000
136 -3.1710 2.00000
137 -2.9353 2.00000
138 -2.6473 2.00000
139 -2.6397 2.00000
140 -2.5735 2.00000
141 -2.4700 2.00000
142 -2.3871 2.00000
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144 -2.3359 2.00000
145 -2.3282 2.00000
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148 -2.2511 2.00000
149 -2.2182 2.00000
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152 -2.1251 2.00000
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154 -1.9984 2.00000
155 -1.9836 2.00000
156 -1.8731 2.00000
157 -1.8021 2.00000
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159 -1.6403 2.00001
160 -1.4829 2.00063
161 -1.0964 1.99963
162 -0.9739 1.37560
163 -0.9333 1.04365
164 -0.6408 -0.06068
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166 0.6002 -0.00000
167 0.6064 -0.00000
168 0.6685 -0.00000
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174 0.9454 -0.00000
175 1.0242 -0.00000
176 1.1514 -0.00000
177 1.1898 -0.00000
178 1.3289 -0.00000
179 1.5472 -0.00000
180 1.5697 -0.00000
181 1.6764 -0.00000
182 1.6869 -0.00000
183 2.0305 -0.00000
184 2.0395 -0.00000
185 2.1007 -0.00000
186 2.1893 -0.00000
187 2.2369 -0.00000
188 2.2582 -0.00000
189 2.3613 -0.00000
190 2.4051 -0.00000
191 2.4322 -0.00000
192 2.4480 -0.00000
193 2.4996 -0.00000
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197 2.7770 -0.00000
198 2.8133 -0.00000
199 2.9513 -0.00000
200 3.0613 -0.00000
201 3.1352 -0.00000
202 3.1514 -0.00000
203 3.1611 -0.00000
204 3.1927 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.3051 2.00000
3 -24.2105 2.00000
4 -23.4586 2.00000
5 -22.8164 2.00000
6 -22.4247 2.00000
7 -21.5969 2.00000
8 -21.5947 2.00000
9 -21.5637 2.00000
10 -21.5618 2.00000
11 -21.4520 2.00000
12 -21.4240 2.00000
13 -20.9049 2.00000
14 -20.9033 2.00000
15 -20.8656 2.00000
16 -20.8625 2.00000
17 -20.8024 2.00000
18 -20.7409 2.00000
19 -20.6347 2.00000
20 -20.5963 2.00000
21 -20.5789 2.00000
22 -19.7961 2.00000
23 -14.8503 2.00000
24 -11.8664 2.00000
25 -11.8541 2.00000
26 -11.2293 2.00000
27 -11.2180 2.00000
28 -10.9844 2.00000
29 -10.9748 2.00000
30 -10.8605 2.00000
31 -10.8431 2.00000
32 -10.7089 2.00000
33 -10.6763 2.00000
34 -10.5582 2.00000
35 -10.5290 2.00000
36 -10.3352 2.00000
37 -10.3328 2.00000
38 -10.2995 2.00000
39 -10.2870 2.00000
40 -9.7578 2.00000
41 -9.7191 2.00000
42 -9.6227 2.00000
43 -9.6063 2.00000
44 -9.5557 2.00000
45 -9.4590 2.00000
46 -9.4399 2.00000
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48 -9.3478 2.00000
49 -9.2162 2.00000
50 -8.7112 2.00000
51 -8.6715 2.00000
52 -8.5641 2.00000
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55 -8.4044 2.00000
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143 -2.9087 2.00000
144 -2.8927 2.00000
145 -2.6073 2.00000
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147 -2.3703 2.00000
148 -2.3653 2.00000
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150 -2.2368 2.00000
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152 -2.1699 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2103 2.00000
4 -23.4579 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29927.56877-35737.05180 29596.46556 108.32205 19.26252 67.38935
Hartree 34326.62716-29368.83713 33521.07856 38.58827 40.09338 58.41151
E(xc) -1328.22918 -1329.74510 -1327.47653 0.30710 -0.13581 -0.04072
Local -68511.77248 60841.15943-67341.22367 -144.14763 -68.69403 -130.93466
n-local 891.41687 906.39232 907.84079 -0.72223 -0.60259 2.88166
augment -22.52816 -20.55652 -24.01660 -0.46205 0.53786 0.76553
Kinetic 4566.08656 4546.99576 4503.03801 -2.38145 8.71405 -0.46184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2738056 -17.0863767 -19.7372293 -0.4959249 -0.8246192 -1.9891684
in kB -4.7791166 -13.0156704 -15.0349764 -0.3777744 -0.6281596 -1.5152633
external PRESSURE = -10.9432545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.414E+02 0.110E+03 0.302E+02 0.467E+02 -.111E+03 -.349E+02 -.529E+01 0.902E+00 0.465E+01 -.300E-05 0.213E-03 0.148E-04
-.265E+02 -.126E+03 0.276E+02 0.308E+02 0.132E+03 -.285E+02 -.448E+01 -.639E+01 0.806E+00 -.476E-04 -.557E-03 -.449E-04
0.381E+02 -.828E+02 0.304E+02 -.433E+02 0.838E+02 -.348E+02 0.523E+01 -.945E+00 0.441E+01 0.148E-04 -.426E-03 -.168E-04
-.414E+02 0.111E+03 -.310E+02 0.467E+02 -.111E+03 0.357E+02 -.529E+01 0.864E+00 -.469E+01 -.136E-04 0.210E-03 -.237E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.878E+00 0.471E+01 0.914E-05 0.832E-04 -.272E-04
0.341E+02 -.864E+02 -.323E+02 -.391E+02 0.875E+02 0.368E+02 0.502E+01 -.111E+01 -.443E+01 0.335E-04 -.433E-03 -.463E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.359E+02 -.531E+01 0.864E+00 -.472E+01 0.181E-04 0.819E-04 0.309E-04
-.413E+02 0.110E+03 0.305E+02 0.466E+02 -.111E+03 -.352E+02 -.528E+01 0.859E+00 0.467E+01 0.154E-04 0.212E-03 -.508E-05
0.600E+01 -.477E+02 -.112E+02 -.621E+01 0.380E+02 0.115E+02 0.138E+00 0.820E+01 -.290E+00 -.444E-04 0.947E-03 0.469E-04
0.499E+02 -.574E+03 -.863E+02 -.567E+02 0.587E+03 0.872E+02 0.669E+01 -.137E+02 -.114E+01 -.295E-03 -.756E-03 -.338E-03
-.218E+03 -.808E+03 -.498E+02 0.262E+03 0.823E+03 0.396E+02 -.433E+02 -.150E+02 0.102E+02 0.283E-02 -.223E-02 0.103E-02
0.117E+03 -.828E+03 0.340E+03 -.131E+03 0.841E+03 -.378E+03 0.136E+02 -.129E+02 0.384E+02 -.118E-02 -.223E-02 -.157E-02
0.333E+02 -.801E+03 -.320E+03 -.417E+02 0.815E+03 0.363E+03 0.837E+01 -.144E+02 -.440E+02 0.110E-02 -.254E-02 0.275E-02
0.206E+03 -.731E+03 -.273E+02 -.235E+03 0.739E+03 0.375E+02 0.286E+02 -.760E+01 -.997E+01 -.302E-02 -.305E-02 -.142E-02
0.125E+02 -.832E+03 -.239E+02 -.117E+02 0.883E+03 0.222E+02 -.744E+00 -.496E+02 0.170E+01 -.115E-03 0.318E-02 0.129E-03
-.243E+03 -.761E+03 0.234E+03 0.275E+03 0.769E+03 -.246E+03 -.314E+02 -.843E+01 0.122E+02 0.127E-02 -.301E-02 -.418E-02
-----------------------------------------------------------------------------------------------
-.604E+02 0.705E+02 0.339E+02 -.568E-13 0.273E-11 0.568E-13 0.605E+02 -.705E+02 -.339E+02 0.102E-02 -.392E-01 -.357E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50860 7.79083 0.68198 0.007662 0.000113 -0.022161
6.51388 9.75352 4.81664 -0.022339 0.013164 0.007754
0.76059 7.78594 2.08873 0.014311 -0.005413 0.020933
0.76226 9.70996 3.44511 0.023802 0.017870 0.023182
6.57826 13.72854 4.75294 0.042523 -0.295771 -0.156326
0.81265 13.63779 3.33237 -0.146865 -0.086635 -0.154464
6.51757 11.61321 0.71576 -0.007003 0.018532 -0.022658
6.47953 5.81760 4.79177 0.001429 0.012212 0.016122
0.77067 11.62057 2.10345 -0.021980 0.026114 0.038272
0.73080 5.79927 3.40038 0.007704 0.005141 -0.004413
2.67478 16.79224 5.60707 1.058502 -0.475402 -0.599461
6.51114 7.79981 6.12322 0.004053 -0.007504 -0.017656
6.51204 9.72881 10.17422 0.031365 0.014518 -0.006154
0.76358 7.82927 7.52225 0.013426 0.017174 0.030736
0.76941 9.81988 8.80711 -0.001078 0.002628 -0.045637
6.51980 13.60686 10.30446 0.039054 0.000672 0.076708
0.77941 13.77284 8.90973 -0.127600 -1.694358 0.525645
6.52020 11.75041 6.08748 -0.006466 0.061434 -0.065284
6.47953 5.79938 10.21528 0.007709 0.010006 0.010308
0.76941 11.82073 7.49624 0.021358 0.077285 0.038828
0.73358 5.82684 8.83234 0.007998 0.030102 -0.028751
2.67582 7.79289 0.68168 -0.002501 -0.024040 -0.027356
2.67616 9.78372 4.81946 0.025121 -0.047380 0.017753
4.59201 7.79392 2.08716 -0.008476 0.014042 0.034749
4.59646 9.71643 3.45163 -0.011666 0.029380 0.012659
2.74097 13.71673 4.68469 0.011526 0.654025 0.501300
4.66156 13.66360 3.34129 0.164771 -0.043962 -0.044553
2.69579 11.61101 0.73606 0.023215 0.010459 -0.028055
2.64701 5.81627 4.78955 0.000533 0.040472 0.024647
4.61624 11.63654 2.11958 0.058046 0.018630 -0.003835
4.56371 5.80838 3.40143 -0.000976 0.000783 -0.003669
2.67506 7.80913 6.11666 0.000685 0.018319 -0.043028
2.68389 9.73486 10.18174 -0.018419 -0.024621 0.012535
4.59165 7.81120 7.51624 -0.012468 -0.000317 0.013153
4.59513 9.78594 8.80772 -0.001663 0.031100 -0.049299
2.69190 13.59501 10.32389 0.012026 -0.082022 0.093895
4.59472 13.69163 8.90303 -0.024726 0.014640 -0.045327
2.68653 11.80097 6.07711 -0.023184 -0.228096 0.045162
2.64974 5.79883 10.21638 -0.001734 0.020030 0.015381
4.59928 11.77091 7.49357 0.004780 -0.000273 0.027241
4.56390 5.81728 8.82918 0.000409 0.011381 -0.015806
4.51290 16.74982 8.11283 -0.143680 0.394274 0.023375
2.81415 15.06604 5.60572 -0.325414 0.240374 -0.171275
0.85910 14.92605 2.26578 0.014065 0.062559 -0.034903
2.56480 4.51394 5.85925 -0.014422 0.018913 -0.013042
0.64626 4.48989 2.34006 -0.014720 -0.004112 0.012798
2.79163 14.91225 0.50870 0.019485 0.029060 0.004192
0.94100 15.27111 8.45411 -0.230772 2.230463 -1.760138
2.56339 4.49528 0.44531 -0.015004 -0.013876 -0.007329
0.64851 4.54596 7.73801 -0.012629 -0.000204 0.014864
6.65871 14.97982 5.79936 0.217241 0.387189 0.220619
4.71514 14.96659 2.29489 0.050566 0.014931 -0.049445
6.39423 4.51710 5.86253 -0.014435 -0.009549 -0.012474
4.48058 4.50110 2.33896 -0.014696 -0.014053 0.009795
6.59719 14.93385 0.48488 0.014056 0.007751 -0.032619
4.58014 15.10283 8.08854 -0.112654 -0.125974 0.013323
6.39559 4.49526 0.44345 -0.016831 -0.014989 -0.007829
4.47951 4.53033 7.74257 -0.011792 -0.010214 0.012702
0.09009 15.03943 1.62028 -0.003155 -0.028669 0.019088
7.15360 4.43514 6.51512 0.013838 -0.002893 0.009261
1.40419 4.39966 1.68855 0.015336 -0.001433 -0.009843
2.02167 15.04609 1.14948 -0.043366 0.013217 0.039952
0.69164 15.80304 7.62177 0.499131 -0.548576 1.008675
7.15344 4.40317 1.09489 0.016163 -0.002864 0.010696
1.41084 4.45015 7.09052 0.012943 0.004566 -0.007172
7.23768 15.77128 5.67019 -0.207942 -0.123840 -0.032024
3.93894 15.06646 1.65823 -0.021903 0.035374 -0.038219
3.32379 4.42444 6.51082 0.014203 0.008062 0.007508
5.23860 4.41004 1.68773 0.015215 -0.005577 -0.013198
5.83708 15.06081 1.13982 -0.035644 0.005926 0.038804
3.32138 4.40611 1.09694 0.016953 -0.003554 0.011883
5.23999 4.44093 7.09212 0.017478 -0.002989 -0.009806
3.33019 19.08484 7.15967 -0.067058 -1.495730 0.047648
3.33956 17.45575 7.10395 -0.032680 -0.445701 -0.280091
6.00648 17.20858 7.77704 -0.018485 0.080322 -0.020940
2.10307 17.24836 4.12662 0.012259 -0.101355 0.691084
4.24026 17.18472 9.63371 0.012782 -0.127777 -0.149754
1.09694 16.81132 6.22315 -0.501688 -0.182154 0.186551
3.34396 20.02519 7.12912 0.020188 1.811080 -0.020391
4.26871 17.11427 5.04353 -0.265796 -0.232409 0.084605
-----------------------------------------------------------------------------------
total drift: 0.052709 -0.000117 0.061882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6149776010 eV
energy without entropy= -445.5380128839 energy(sigma->0) = -445.58932270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.706 0.921 0.173 1.799
6 0.713 0.920 0.154 1.788
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.588 0.865 0.439 1.893
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.916 0.059 1.699
16 0.717 0.911 0.153 1.781
17 0.710 0.934 0.204 1.847
18 0.727 0.918 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.908 0.053 1.688
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.924 0.178 1.808
27 0.714 0.918 0.155 1.787
28 0.727 0.942 0.059 1.728
29 0.706 0.913 0.148 1.767
30 0.727 0.935 0.059 1.721
31 0.707 0.916 0.149 1.771
32 0.725 0.923 0.057 1.704
33 0.723 0.932 0.062 1.718
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.717 0.915 0.154 1.786
37 0.707 0.910 0.175 1.792
38 0.727 0.917 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.947 0.477 2.053
43 1.240 2.939 0.005 4.184
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.242 2.960 0.009 4.210
49 1.247 2.932 0.009 4.189
50 1.246 2.933 0.009 4.189
51 1.244 2.946 0.010 4.199
52 1.248 2.938 0.009 4.195
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.189
55 1.247 2.937 0.009 4.194
56 1.238 2.971 0.005 4.214
57 1.247 2.933 0.009 4.189
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.130 0.005 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.147
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.008 0.001 0.152
74 1.017 2.043 0.006 3.065
75 1.474 3.750 0.006 5.229
76 1.474 3.741 0.005 5.219
77 1.474 3.746 0.006 5.226
78 1.471 3.751 0.004 5.225
79 1.470 3.762 0.008 5.241
80 1.479 3.709 0.004 5.192
--------------------------------------------------
tot 61.81 110.34 5.03 177.18
total amount of memory used by VASP MPI-rank0 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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): 783.290
User time (sec): 781.590
System time (sec): 1.700
Elapsed time (sec): 783.348
Maximum memory used (kb): 1589396.
Average memory used (kb): N/A
Minor page faults: 173020
Major page faults: 0
Voluntary context switches: 8437