iterations/neb0_image01_iter25_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:44:48
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 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.67 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 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 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 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.68
43 0.365 0.594 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.597 0.742- 63 0.95 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.621 0.740- 48 0.95
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.05
74 0.471 0.684 0.633- 73 1.05 42 1.68 11 1.69
75 0.809 0.672 0.721- 42 1.62
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.422 0.793 0.668- 80 1.64
80 0.579 0.795 0.565- 79 1.64
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)
0.847824610 0.306660860 0.063391800
0.848049940 0.385018900 0.444775710
0.097692990 0.306688700 0.193229250
0.097964870 0.382914200 0.318064290
0.853550630 0.540716680 0.434877870
0.103349970 0.537125700 0.308738830
0.849177780 0.457942620 0.065011450
0.844237690 0.228851240 0.441977260
0.099122680 0.458135560 0.193095340
0.094269810 0.228201150 0.314232250
0.345083590 0.657492540 0.521055340
0.847720970 0.307311860 0.564219450
0.849056460 0.383030640 0.939004970
0.097801930 0.307379810 0.693154530
0.098920870 0.385261380 0.811971550
0.848954850 0.536728540 0.948949940
0.098060610 0.540713000 0.822650740
0.849722000 0.463861430 0.562866570
0.844174100 0.228098860 0.942740590
0.098603320 0.463977840 0.693300490
0.094184480 0.228874510 0.814976000
0.347618610 0.306614480 0.063407290
0.348384000 0.384810740 0.444423570
0.597707760 0.306555820 0.193020390
0.598478550 0.382759220 0.317731860
0.355589320 0.539423560 0.433647720
0.605232150 0.536883800 0.307238620
0.348785020 0.457862290 0.065528010
0.344390160 0.228755000 0.441931150
0.599537370 0.457900860 0.192538800
0.594327310 0.228080820 0.314010320
0.347835970 0.307189830 0.564236160
0.348450980 0.383023670 0.939269600
0.597823250 0.307388630 0.693295380
0.598743030 0.385204270 0.812556330
0.347362740 0.536514180 0.949934400
0.596618290 0.539187780 0.824262920
0.349156090 0.463339590 0.563755450
0.344018860 0.228052930 0.942826140
0.599642840 0.463659210 0.692805130
0.594097190 0.228859160 0.815119470
0.604198220 0.658188410 0.740969050
0.364980360 0.593628360 0.517766270
0.111436290 0.589516300 0.212940710
0.333379580 0.177636050 0.541577670
0.083182060 0.176556690 0.216035110
0.360884310 0.588560900 0.046046050
0.111312770 0.596810620 0.741956600
0.333148010 0.176435790 0.041095700
0.083390500 0.177868630 0.714995300
0.842630650 0.595794750 0.517280990
0.613539060 0.588779660 0.210477400
0.833344280 0.177789180 0.541784550
0.583372980 0.176403130 0.215904750
0.862093090 0.589109950 0.044404740
0.591123940 0.594180110 0.742624890
0.833394920 0.176506370 0.041079910
0.583311990 0.177890750 0.715045070
0.011735400 0.593076860 0.152573510
0.932617140 0.174523130 0.601984700
0.182208960 0.173094580 0.155866640
0.261257680 0.593127680 0.106015580
0.017816900 0.621138840 0.739908000
0.932300110 0.173154990 0.101409950
0.182708280 0.174536730 0.654886660
0.939938360 0.620809830 0.518496310
0.512473620 0.592822750 0.151266840
0.432565860 0.174361020 0.601822160
0.682296940 0.172991670 0.155625520
0.762073430 0.593134140 0.104612290
0.432188220 0.173007360 0.101274790
0.682655330 0.174614320 0.654915930
0.458116480 0.724830600 0.640053220
0.470639310 0.683774220 0.633087360
0.808529900 0.672240830 0.721310780
0.392090120 0.679830750 0.387598020
0.561747110 0.681119920 0.875076190
0.139593530 0.670754510 0.537956380
0.421816570 0.793410030 0.667511050
0.578626780 0.795372060 0.565191750
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)
0.84782461 0.30666086 0.06339180
0.84804994 0.38501890 0.44477571
0.09769299 0.30668870 0.19322925
0.09796487 0.38291420 0.31806429
0.85355063 0.54071668 0.43487787
0.10334997 0.53712570 0.30873883
0.84917778 0.45794262 0.06501145
0.84423769 0.22885124 0.44197726
0.09912268 0.45813556 0.19309534
0.09426981 0.22820115 0.31423225
0.34508359 0.65749254 0.52105534
0.84772097 0.30731186 0.56421945
0.84905646 0.38303064 0.93900497
0.09780193 0.30737981 0.69315453
0.09892087 0.38526138 0.81197155
0.84895485 0.53672854 0.94894994
0.09806061 0.54071300 0.82265074
0.84972200 0.46386143 0.56286657
0.84417410 0.22809886 0.94274059
0.09860332 0.46397784 0.69330049
0.09418448 0.22887451 0.81497600
0.34761861 0.30661448 0.06340729
0.34838400 0.38481074 0.44442357
0.59770776 0.30655582 0.19302039
0.59847855 0.38275922 0.31773186
0.35558932 0.53942356 0.43364772
0.60523215 0.53688380 0.30723862
0.34878502 0.45786229 0.06552801
0.34439016 0.22875500 0.44193115
0.59953737 0.45790086 0.19253880
0.59432731 0.22808082 0.31401032
0.34783597 0.30718983 0.56423616
0.34845098 0.38302367 0.93926960
0.59782325 0.30738863 0.69329538
0.59874303 0.38520427 0.81255633
0.34736274 0.53651418 0.94993440
0.59661829 0.53918778 0.82426292
0.34915609 0.46333959 0.56375545
0.34401886 0.22805293 0.94282614
0.59964284 0.46365921 0.69280513
0.59409719 0.22885916 0.81511947
0.60419822 0.65818841 0.74096905
0.36498036 0.59362836 0.51776627
0.11143629 0.58951630 0.21294071
0.33337958 0.17763605 0.54157767
0.08318206 0.17655669 0.21603511
0.36088431 0.58856090 0.04604605
0.11131277 0.59681062 0.74195660
0.33314801 0.17643579 0.04109570
0.08339050 0.17786863 0.71499530
0.84263065 0.59579475 0.51728099
0.61353906 0.58877966 0.21047740
0.83334428 0.17778918 0.54178455
0.58337298 0.17640313 0.21590475
0.86209309 0.58910995 0.04440474
0.59112394 0.59418011 0.74262489
0.83339492 0.17650637 0.04107991
0.58331199 0.17789075 0.71504507
0.01173540 0.59307686 0.15257351
0.93261714 0.17452313 0.60198470
0.18220896 0.17309458 0.15586664
0.26125768 0.59312768 0.10601558
0.01781690 0.62113884 0.73990800
0.93230011 0.17315499 0.10140995
0.18270828 0.17453673 0.65488666
0.93993836 0.62080983 0.51849631
0.51247362 0.59282275 0.15126684
0.43256586 0.17436102 0.60182216
0.68229694 0.17299167 0.15562552
0.76207343 0.59313414 0.10461229
0.43218822 0.17300736 0.10127479
0.68265533 0.17461432 0.65491593
0.45811648 0.72483060 0.64005322
0.47063931 0.68377422 0.63308736
0.80852990 0.67224083 0.72131078
0.39209012 0.67983075 0.38759802
0.56174711 0.68111992 0.87507619
0.13959353 0.67075451 0.53795638
0.42181657 0.79341003 0.66751105
0.57862678 0.79537206 0.56519175
position of ions in cartesian coordinates (Angst):
6.49696477 7.76655427 0.68699342
6.49869150 9.75106567 4.82015001
0.74863115 7.76725935 2.09407562
0.75071460 9.69776161 3.44694541
6.54084383 13.69429878 4.71288455
0.79198116 13.60335290 3.34588297
6.50733425 11.59794638 0.70454599
6.46947784 5.79593227 4.78982248
0.75958701 11.60283282 2.09262440
0.72239898 5.77946797 3.40541659
2.64441006 16.65178757 5.64681219
6.49617057 7.78304163 6.11459288
6.50640456 9.70071059 10.17624100
0.74946597 7.78476254 7.51189586
0.75804052 9.75720676 8.79954680
6.50562591 13.59329435 10.28401723
0.75144826 13.69420558 8.91527996
6.51150466 11.74784735 6.09993136
6.46899055 5.77687735 10.21672489
0.75560710 11.75079557 7.51347767
0.72174509 5.79652162 8.83210681
2.66383617 7.76537964 0.68716129
2.66970143 9.74579376 4.81633378
4.58029434 7.76389401 2.09181215
4.58620098 9.69383656 3.44334278
2.72491652 13.66154897 4.69955309
4.63795449 13.59722650 3.32962481
2.67277449 11.59591193 0.71014408
2.63909624 5.79349488 4.78932277
4.59431482 11.59688876 2.08659304
4.55438961 5.77642046 3.40301148
2.66550182 7.77995107 6.11477397
2.67021470 9.70053407 10.17910887
4.58117935 7.78498592 7.51342229
4.58822771 9.75576038 8.80588421
2.66187541 13.58786543 10.29468608
4.57194562 13.65557755 8.93275157
2.67561803 11.73463112 6.10956439
2.63625093 5.77571412 10.21765201
4.59512305 11.74272588 7.50810932
4.55262618 5.79613286 8.83366163
4.63003138 16.66941131 8.03007425
2.79688100 15.03435057 5.61116769
0.85394743 14.93020772 2.30769384
2.55472106 4.49884613 5.86921802
0.63743244 4.47151004 2.34122866
2.76549256 14.90601107 0.49901302
0.85300089 15.11494512 8.04077658
2.55294652 4.46844810 0.44536479
0.63902974 4.50473650 7.74858996
6.45716293 15.08921700 5.60590858
4.70161117 14.91155143 2.28099831
6.38600055 4.50272433 5.87146003
4.47044548 4.46762095 2.33981591
6.60630556 14.91991642 0.48122571
4.52984186 15.04832430 8.04801902
6.38638861 4.47023563 0.44519367
4.46997811 4.50529671 7.74912934
0.08992954 15.02038317 1.65347880
7.14673841 4.42000770 6.52386471
1.39628548 4.38382795 1.68916730
2.00204373 15.02167025 1.14891840
0.13653269 15.73108649 8.01857537
7.14430897 4.38535791 1.09900599
1.40011182 4.42035213 7.09717700
7.20284165 15.72275392 5.61907932
3.92713660 15.01394753 1.63931807
3.31479544 4.41590206 6.52210322
5.22850968 4.38122163 1.68655422
5.83984490 15.02183386 1.13371059
3.31190155 4.38161900 1.09754123
5.23125606 4.42231719 7.09749421
3.51059240 18.35720474 6.93642316
3.60655610 17.31740265 6.86093232
6.19584548 17.02530571 7.81703246
3.00462580 17.21752954 4.20050052
4.30472428 17.25017932 9.48342819
1.06971918 16.98766287 5.82997316
3.23242256 20.09406110 7.23399080
4.43407488 20.14375187 6.12512994
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2362
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 : 1704
total energy-change (2. order) : 0.2088556E+04 (-0.1160694E+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 = 21715.28691474
-Hartree energ DENC = -35898.09389829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69738658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00287605
eigenvalues EBANDS = -538.42448262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.55614935 eV
energy without entropy = 2088.55327330 energy(sigma->0) = 2088.55519067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229136E+04 (-0.2140027E+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 = 21715.28691474
-Hartree energ DENC = -35898.09389829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69738658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660701
eigenvalues EBANDS = -2767.56384921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57948628 eV
energy without entropy = -140.58609328 energy(sigma->0) = -140.58168861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212661E+03 (-0.3174815E+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 = 21715.28691474
-Hartree energ DENC = -35898.09389829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69738658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00567743
eigenvalues EBANDS = -3088.81770949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84563100 eV
energy without entropy = -461.83995356 energy(sigma->0) = -461.84373852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1373544E+02 (-0.1353169E+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 = 21715.28691474
-Hartree energ DENC = -35898.09389829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69738658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02062855
eigenvalues EBANDS = -3102.53820110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.58107373 eV
energy without entropy = -475.56044518 energy(sigma->0) = -475.57419755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4687664E+00 (-0.4684893E+00)
number of electron 325.9999943 magnetization
augmentation part 12.3679039 magnetization
Broyden mixing:
rms(total) = 0.43456E+01 rms(broyden)= 0.43425E+01
rms(prec ) = 0.45525E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -35898.09389829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69738658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02310070
eigenvalues EBANDS = -3103.00449537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.04984015 eV
energy without entropy = -476.02673945 energy(sigma->0) = -476.04213992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1846647E+02 (-0.2033639E+02)
number of electron 325.9999918 magnetization
augmentation part 7.8818014 magnetization
Broyden mixing:
rms(total) = 0.41093E+01 rms(broyden)= 0.41074E+01
rms(prec ) = 0.45065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36282.35653026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11019343
PAW double counting = 19958.05597267 -19289.70347570
entropy T*S EENTRO = 0.02717228
eigenvalues EBANDS = -2720.88549319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.58337183 eV
energy without entropy = -457.61054411 energy(sigma->0) = -457.59242926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7192521E+01 (-0.4262342E+01)
number of electron 325.9999966 magnetization
augmentation part 9.4268658 magnetization
Broyden mixing:
rms(total) = 0.20029E+01 rms(broyden)= 0.20004E+01
rms(prec ) = 0.21019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
1.1545 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36324.99766733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48409431
PAW double counting = 23592.02967987 -22921.61239005
entropy T*S EENTRO = -0.02985613
eigenvalues EBANDS = -2671.43350058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.39085096 eV
energy without entropy = -450.36099483 energy(sigma->0) = -450.38089892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4578089E+01 (-0.8143381E+00)
number of electron 325.9999963 magnetization
augmentation part 9.5212816 magnetization
Broyden mixing:
rms(total) = 0.11407E+01 rms(broyden)= 0.11406E+01
rms(prec ) = 0.12402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
0.4250 0.9379 1.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36369.79241720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06899985
PAW double counting = 29034.91110703 -28365.27006154
entropy T*S EENTRO = -0.02403166
eigenvalues EBANDS = -2625.87514702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81276159 eV
energy without entropy = -445.78872993 energy(sigma->0) = -445.80475104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4811255E+00 (-0.2059790E+01)
number of electron 325.9999927 magnetization
augmentation part 8.9045978 magnetization
Broyden mixing:
rms(total) = 0.97451E+00 rms(broyden)= 0.96685E+00
rms(prec ) = 0.10124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
2.0015 0.9661 0.3951 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36406.16947865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49319323
PAW double counting = 34722.05151813 -34053.49187309
entropy T*S EENTRO = 0.02894847
eigenvalues EBANDS = -2595.37498410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29388706 eV
energy without entropy = -446.32283552 energy(sigma->0) = -446.30353655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4855830E+00 (-0.1554541E+00)
number of electron 325.9999931 magnetization
augmentation part 8.9125121 magnetization
Broyden mixing:
rms(total) = 0.84475E+00 rms(broyden)= 0.84437E+00
rms(prec ) = 0.88130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
1.8664 0.9579 0.4341 0.7227 0.7227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36406.64946046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64140371
PAW double counting = 34866.01640653 -34197.25880849
entropy T*S EENTRO = 0.03579664
eigenvalues EBANDS = -2594.76243096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80830408 eV
energy without entropy = -445.84410073 energy(sigma->0) = -445.82023630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7072802E+00 (-0.4747032E-01)
number of electron 325.9999931 magnetization
augmentation part 8.9346700 magnetization
Broyden mixing:
rms(total) = 0.64739E+00 rms(broyden)= 0.64736E+00
rms(prec ) = 0.68889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.1082 2.1082 0.4461 1.0063 0.9125 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36400.81089155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20289840
PAW double counting = 34270.55797088 -33601.32447132
entropy T*S EENTRO = 0.00336818
eigenvalues EBANDS = -2599.89868740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10102387 eV
energy without entropy = -445.10439204 energy(sigma->0) = -445.10214659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1452364E+00 (-0.5415652E+00)
number of electron 325.9999974 magnetization
augmentation part 9.7405911 magnetization
Broyden mixing:
rms(total) = 0.14215E+01 rms(broyden)= 0.14114E+01
rms(prec ) = 0.15446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
2.2329 1.2794 1.0804 0.8138 0.8138 0.4198 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36407.48856610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07546970
PAW double counting = 33870.16629830 -33200.23925921
entropy T*S EENTRO = 0.00576524
eigenvalues EBANDS = -2593.93475715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24626028 eV
energy without entropy = -445.25202552 energy(sigma->0) = -445.24818203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8974559E+00 (-0.5148455E+00)
number of electron 325.9999933 magnetization
augmentation part 9.0113424 magnetization
Broyden mixing:
rms(total) = 0.35237E+00 rms(broyden)= 0.32298E+00
rms(prec ) = 0.36706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.4196 1.1909 1.1909 0.8307 0.8307 0.8389 0.4387 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36406.56130979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97136353
PAW double counting = 34553.05032099 -33883.40726370
entropy T*S EENTRO = 0.01914518
eigenvalues EBANDS = -2594.58984950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34880435 eV
energy without entropy = -444.36794953 energy(sigma->0) = -444.35518608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8985427E-01 (-0.1623843E-01)
number of electron 325.9999934 magnetization
augmentation part 9.0034608 magnetization
Broyden mixing:
rms(total) = 0.28866E+00 rms(broyden)= 0.28769E+00
rms(prec ) = 0.32736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
2.3912 1.1622 1.1622 0.9754 0.9754 0.8614 0.5615 0.4270 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36411.69635361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07572580
PAW double counting = 34762.32653491 -34092.73795380
entropy T*S EENTRO = 0.00621856
eigenvalues EBANDS = -2589.58161944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43865862 eV
energy without entropy = -444.44487718 energy(sigma->0) = -444.44073147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6648136E-01 (-0.1853751E-02)
number of electron 325.9999937 magnetization
augmentation part 9.0713214 magnetization
Broyden mixing:
rms(total) = 0.16266E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.18631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
2.3673 1.2749 1.2749 1.0067 1.0067 0.8138 0.4366 0.5837 0.5837 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36414.66193830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09160061
PAW double counting = 34794.67545167 -34125.07307097
entropy T*S EENTRO = -0.02361459
eigenvalues EBANDS = -2586.54939461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37217725 eV
energy without entropy = -444.34856266 energy(sigma->0) = -444.36430572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7049128E-02 (-0.5890770E-03)
number of electron 325.9999940 magnetization
augmentation part 9.1216416 magnetization
Broyden mixing:
rms(total) = 0.71360E-01 rms(broyden)= 0.70285E-01
rms(prec ) = 0.82209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.4336 1.5159 1.5159 1.0511 1.0511 0.8478 0.8478 0.4339 0.7121 0.7121
0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36416.78534597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09930927
PAW double counting = 34794.99164837 -34125.38361418
entropy T*S EENTRO = -0.02875260
eigenvalues EBANDS = -2584.42716197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36512812 eV
energy without entropy = -444.33637553 energy(sigma->0) = -444.35554393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1433032E-01 (-0.7937700E-03)
number of electron 325.9999938 magnetization
augmentation part 9.0888290 magnetization
Broyden mixing:
rms(total) = 0.13043E+00 rms(broyden)= 0.13037E+00
rms(prec ) = 0.14886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.6835 1.8802 1.5271 1.5271 0.9034 0.9034 0.8086 0.8086 0.4346 0.6872
0.6872 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36419.65202733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21596751
PAW double counting = 34872.85702487 -34203.28141710
entropy T*S EENTRO = -0.02575522
eigenvalues EBANDS = -2581.66204011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37945844 eV
energy without entropy = -444.35370322 energy(sigma->0) = -444.37087337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1133865E-01 (-0.1446356E-01)
number of electron 325.9999942 magnetization
augmentation part 9.1513534 magnetization
Broyden mixing:
rms(total) = 0.29782E-01 rms(broyden)= 0.24840E-01
rms(prec ) = 0.26801E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.5262 2.5262 1.3825 1.3825 0.9371 0.9371 0.9099 0.9099 0.6407 0.6407
0.2927 0.4358 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36426.05082822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33624167
PAW double counting = 34949.14183592 -34279.57943721
entropy T*S EENTRO = -0.01895855
eigenvalues EBANDS = -2575.36576235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36811980 eV
energy without entropy = -444.34916125 energy(sigma->0) = -444.36180028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9946593E-02 (-0.3177999E-03)
number of electron 325.9999942 magnetization
augmentation part 9.1576134 magnetization
Broyden mixing:
rms(total) = 0.26636E-01 rms(broyden)= 0.26395E-01
rms(prec ) = 0.29116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.4940 2.4940 1.2595 1.2595 1.0351 1.0351 0.9227 0.9227 0.6167 0.6167
0.5438 0.5438 0.4346 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36426.52909995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31405618
PAW double counting = 34925.74219014 -34256.17299564
entropy T*S EENTRO = -0.01888896
eigenvalues EBANDS = -2574.88211711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37806639 eV
energy without entropy = -444.35917743 energy(sigma->0) = -444.37177007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1855517E-03 (-0.7171300E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1569244 magnetization
Broyden mixing:
rms(total) = 0.17814E-01 rms(broyden)= 0.17813E-01
rms(prec ) = 0.19950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.5345 1.9087 1.9087 1.4900 1.0232 1.0232 0.9880 0.9880 0.9189 0.9189
0.6620 0.6620 0.4348 0.5840 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36426.85128550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32034252
PAW double counting = 34925.48103364 -34255.91324517
entropy T*S EENTRO = -0.01896310
eigenvalues EBANDS = -2574.56455217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37788084 eV
energy without entropy = -444.35891774 energy(sigma->0) = -444.37155980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1107535E-02 (-0.5048091E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1470904 magnetization
Broyden mixing:
rms(total) = 0.82935E-02 rms(broyden)= 0.80635E-02
rms(prec ) = 0.86543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.7337 2.5318 1.9636 1.9636 1.0620 1.0620 0.9611 0.9611 0.8478 0.8478
0.8425 0.7021 0.7021 0.4348 0.6017 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36428.03024507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35280349
PAW double counting = 34925.38448138 -34255.82005761
entropy T*S EENTRO = -0.01981340
eigenvalues EBANDS = -2573.41494611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37898837 eV
energy without entropy = -444.35917497 energy(sigma->0) = -444.37238390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1377666E-02 (-0.3905664E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1511691 magnetization
Broyden mixing:
rms(total) = 0.65373E-02 rms(broyden)= 0.65145E-02
rms(prec ) = 0.74188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
3.0109 2.6250 1.9241 1.9241 1.1226 1.1226 0.8862 0.8862 0.8697 0.8697
0.9580 0.6869 0.6869 0.2928 0.4348 0.6805 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36428.73646115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34784524
PAW double counting = 34898.71230413 -34229.13532430
entropy T*S EENTRO = -0.01929062
eigenvalues EBANDS = -2572.71822829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38036604 eV
energy without entropy = -444.36107542 energy(sigma->0) = -444.37393583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2902716E-03 (-0.7883821E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1521808 magnetization
Broyden mixing:
rms(total) = 0.63880E-02 rms(broyden)= 0.63874E-02
rms(prec ) = 0.72319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
3.0520 2.5515 1.9539 1.9539 1.2031 1.2031 0.9643 0.9643 1.0280 0.8889
0.8889 0.6849 0.6849 0.6976 0.6976 0.4348 0.5931 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36428.89685696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34214348
PAW double counting = 34890.23295432 -34220.65311707
entropy T*S EENTRO = -0.01927697
eigenvalues EBANDS = -2572.55529205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38065631 eV
energy without entropy = -444.36137934 energy(sigma->0) = -444.37423065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3744691E-03 (-0.1923501E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1523818 magnetization
Broyden mixing:
rms(total) = 0.48815E-02 rms(broyden)= 0.48745E-02
rms(prec ) = 0.54300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
3.0618 2.5746 1.9002 1.9002 1.2302 1.0077 1.0077 1.0695 1.0695 0.9219
0.9219 0.8043 0.8043 0.2928 0.4348 0.7035 0.7035 0.5892 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36429.11235654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33888644
PAW double counting = 34885.69341089 -34216.11218334
entropy T*S EENTRO = -0.01942268
eigenvalues EBANDS = -2572.33815450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38103078 eV
energy without entropy = -444.36160810 energy(sigma->0) = -444.37455655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2309276E-03 (-0.2384764E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1515776 magnetization
Broyden mixing:
rms(total) = 0.32448E-02 rms(broyden)= 0.32355E-02
rms(prec ) = 0.35659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.8470 2.8470 2.2390 1.9576 1.9576 1.3146 1.3146 0.8893 0.8893 0.8856
0.8856 0.8638 0.8638 0.6911 0.6911 0.7795 0.7795 0.2928 0.4348 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36429.30063668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33989860
PAW double counting = 34883.74464404 -34214.16275945
entropy T*S EENTRO = -0.01954655
eigenvalues EBANDS = -2572.15165062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38126171 eV
energy without entropy = -444.36171516 energy(sigma->0) = -444.37474619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3646275E-03 (-0.3780775E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1507287 magnetization
Broyden mixing:
rms(total) = 0.19435E-02 rms(broyden)= 0.19208E-02
rms(prec ) = 0.20453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
4.7133 2.7172 2.2990 2.0960 2.0960 1.2382 1.2382 0.9313 0.9313 0.8853
0.8853 0.8977 0.8977 0.6952 0.6952 0.8181 0.8050 0.8050 0.2928 0.4348
0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36429.59196168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33935567
PAW double counting = 34881.19540993 -34211.61140112
entropy T*S EENTRO = -0.01971723
eigenvalues EBANDS = -2571.86210085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38162633 eV
energy without entropy = -444.36190911 energy(sigma->0) = -444.37505393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2156179E-03 (-0.5136552E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1510580 magnetization
Broyden mixing:
rms(total) = 0.16180E-02 rms(broyden)= 0.16154E-02
rms(prec ) = 0.17353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
4.6724 2.7173 2.4773 2.0791 2.0791 1.2530 1.2530 0.9542 0.9542 0.9955
0.9955 0.8726 0.8726 0.2928 0.4348 0.6899 0.6899 0.8634 0.7242 0.7242
0.5876 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36429.95721724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34329854
PAW double counting = 34881.53405693 -34211.94984009
entropy T*S EENTRO = -0.01963633
eigenvalues EBANDS = -2571.50129271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38184195 eV
energy without entropy = -444.36220562 energy(sigma->0) = -444.37529651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1915649E-04 (-0.1010630E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1509907 magnetization
Broyden mixing:
rms(total) = 0.15653E-02 rms(broyden)= 0.15651E-02
rms(prec ) = 0.16944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
5.0951 2.7084 2.7084 2.0349 2.0349 1.3673 1.3673 0.9277 0.9277 0.9289
0.9289 0.8602 0.8602 0.9907 0.9021 0.9021 0.2928 0.6961 0.6961 0.4348
0.7718 0.7718 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36429.99942370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34503750
PAW double counting = 34883.78943403 -34214.20595237
entropy T*S EENTRO = -0.01963387
eigenvalues EBANDS = -2571.46011166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38186111 eV
energy without entropy = -444.36222724 energy(sigma->0) = -444.37531649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2580804E-04 (-0.4936597E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1506507 magnetization
Broyden mixing:
rms(total) = 0.12768E-02 rms(broyden)= 0.12767E-02
rms(prec ) = 0.13947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
6.0786 2.6515 2.6515 2.2138 1.9864 1.9864 1.4385 1.4385 0.9351 0.9351
1.0564 1.0564 0.8685 0.8685 0.2928 0.4348 0.6931 0.6931 0.8433 0.8433
0.7549 0.7549 0.5910 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36430.08934145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34765780
PAW double counting = 34886.31759214 -34216.73523229
entropy T*S EENTRO = -0.01964674
eigenvalues EBANDS = -2571.37170533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38188692 eV
energy without entropy = -444.36224018 energy(sigma->0) = -444.37533800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2306492E-04 (-0.4356785E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1501552 magnetization
Broyden mixing:
rms(total) = 0.51524E-03 rms(broyden)= 0.51062E-03
rms(prec ) = 0.56172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
6.3499 2.6957 2.6957 2.3166 2.0837 2.0837 1.4034 1.4034 0.9345 0.9345
1.0676 1.0676 0.8716 0.8716 0.2928 0.4348 0.8691 0.8691 0.6937 0.6937
0.8265 0.8265 0.7473 0.7473 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36430.15141292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34916477
PAW double counting = 34888.55741927 -34218.97608823
entropy T*S EENTRO = -0.01968695
eigenvalues EBANDS = -2571.31009487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38190998 eV
energy without entropy = -444.36222303 energy(sigma->0) = -444.37534767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9894047E-05 (-0.1943022E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1501552 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.28691474
-Hartree energ DENC = -36430.15966082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34911016
PAW double counting = 34888.85136676 -34219.27016152
entropy T*S EENTRO = -0.01970477
eigenvalues EBANDS = -2571.30165864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38191988 eV
energy without entropy = -444.36221511 energy(sigma->0) = -444.37535162
--------------------------------------------------------------------------------------------------------
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 -89.5908 2 -89.6424 3 -89.5924 4 -89.6070 5 -89.7262
6 -89.7531 7 -89.4742 8 -89.9373 9 -89.4799 10 -89.9290
11 -90.5635 12 -89.5683 13 -89.6075 14 -89.5705 15 -89.6474
16 -89.7348 17 -89.7521 18 -89.5778 19 -89.9276 20 -89.5858
21 -89.9376 22 -89.5902 23 -89.6506 24 -89.5907 25 -89.6052
26 -89.8783 27 -89.7016 28 -89.4535 29 -89.9390 30 -89.4557
31 -89.9294 32 -89.5713 33 -89.6067 34 -89.5725 35 -89.6532
36 -89.6940 37 -89.8664 38 -89.6078 39 -89.9283 40 -89.6087
41 -89.9374 42 -90.5218 43 -76.5871 44 -76.5933 45 -76.7310
46 -76.7358 47 -76.5250 48 -76.3259 49 -76.7357 50 -76.7333
51 -76.3146 52 -76.5360 53 -76.7294 54 -76.7331 55 -76.5587
56 -76.5620 57 -76.7343 58 -76.7301 59 -39.8087 60 -40.0368
61 -40.0693 62 -39.7522 63 -40.6397 64 -40.0656 65 -40.0424
66 -40.2064 67 -39.7175 68 -40.0412 69 -40.0659 70 -39.7267
71 -40.0687 72 -40.0374 73 -38.5827 74 -68.4425 75 -80.8529
76 -80.6161 77 -80.5948 78 -81.0052 79 -79.9182 80 -79.6829
E-fermi : -0.5537 XC(G=0): -5.5698 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2731 2.00000
2 -25.1590 2.00000
3 -24.6708 2.00000
4 -24.5972 2.00000
5 -24.0548 2.00000
6 -21.4726 2.00000
7 -21.4292 2.00000
8 -21.3597 2.00000
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10 -20.9400 2.00000
11 -20.9362 2.00000
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15 -20.7674 2.00000
16 -20.7611 2.00000
17 -20.7006 2.00000
18 -20.6128 2.00000
19 -20.5795 2.00000
20 -20.4995 2.00000
21 -20.4387 2.00000
22 -20.2174 2.00000
23 -16.4889 2.00000
24 -12.1181 2.00000
25 -11.4497 2.00000
26 -11.1290 2.00000
27 -11.0425 2.00000
28 -10.7470 2.00000
29 -10.7312 2.00000
30 -10.4920 2.00000
31 -10.4299 2.00000
32 -10.2315 2.00000
33 -10.2096 2.00000
34 -10.0953 2.00000
35 -10.0816 2.00000
36 -9.9913 2.00000
37 -9.9894 2.00000
38 -9.8500 2.00000
39 -9.8117 2.00000
40 -9.7983 2.00000
41 -9.5194 2.00000
42 -9.4789 2.00000
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44 -9.3854 2.00000
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48 -8.9161 2.00000
49 -8.8423 2.00000
50 -8.6868 2.00000
51 -8.6281 2.00000
52 -8.4992 2.00000
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54 -8.2550 2.00000
55 -8.1560 2.00000
56 -8.0394 2.00000
57 -7.9257 2.00000
58 -7.7762 2.00000
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60 -7.5636 2.00000
61 -7.4707 2.00000
62 -7.4388 2.00000
63 -7.3837 2.00000
64 -7.3625 2.00000
65 -7.1228 2.00000
66 -7.0470 2.00000
67 -6.9691 2.00000
68 -6.8899 2.00000
69 -6.8841 2.00000
70 -6.7910 2.00000
71 -6.7368 2.00000
72 -6.6760 2.00000
73 -6.5975 2.00000
74 -6.5910 2.00000
75 -6.5299 2.00000
76 -6.4737 2.00000
77 -6.4420 2.00000
78 -6.3516 2.00000
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80 -6.1004 2.00000
81 -6.0388 2.00000
82 -5.9199 2.00000
83 -5.7999 2.00000
84 -5.7521 2.00000
85 -5.6309 2.00000
86 -5.5758 2.00000
87 -5.5243 2.00000
88 -5.5003 2.00000
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91 -5.3315 2.00000
92 -5.2360 2.00000
93 -5.2149 2.00000
94 -5.1573 2.00000
95 -5.0553 2.00000
96 -4.9421 2.00000
97 -4.9158 2.00000
98 -4.8392 2.00000
99 -4.7687 2.00000
100 -4.7590 2.00000
101 -4.7562 2.00000
102 -4.7442 2.00000
103 -4.5896 2.00000
104 -4.5571 2.00000
105 -4.5117 2.00000
106 -4.4604 2.00000
107 -4.4516 2.00000
108 -4.4223 2.00000
109 -4.4089 2.00000
110 -4.3862 2.00000
111 -4.3445 2.00000
112 -4.3121 2.00000
113 -4.2711 2.00000
114 -4.2266 2.00000
115 -4.2059 2.00000
116 -4.1849 2.00000
117 -4.1603 2.00000
118 -4.1059 2.00000
119 -4.0947 2.00000
120 -3.9783 2.00000
121 -3.9433 2.00000
122 -3.9162 2.00000
123 -3.8542 2.00000
124 -3.8515 2.00000
125 -3.7682 2.00000
126 -3.5451 2.00000
127 -3.4965 2.00000
128 -3.4791 2.00000
129 -3.4708 2.00000
130 -3.3799 2.00000
131 -3.3203 2.00000
132 -3.2879 2.00000
133 -3.2372 2.00000
134 -3.2210 2.00000
135 -3.2060 2.00000
136 -2.9523 2.00000
137 -2.9137 2.00000
138 -2.5232 2.00000
139 -2.4299 2.00000
140 -2.4021 2.00000
141 -2.3196 2.00000
142 -2.2723 2.00000
143 -2.2210 2.00000
144 -2.1674 2.00000
145 -2.0983 2.00000
146 -2.0876 2.00000
147 -2.0715 2.00000
148 -2.0489 2.00000
149 -2.0082 2.00000
150 -1.9988 2.00000
151 -1.9751 2.00000
152 -1.9245 2.00000
153 -1.8646 2.00000
154 -1.8457 2.00000
155 -1.7179 2.00000
156 -1.7023 2.00000
157 -1.5572 2.00000
158 -1.5481 2.00000
159 -1.4182 2.00000
160 -1.2058 2.00004
161 -1.0072 2.00613
162 -0.7467 2.04220
163 -0.4807 0.42575
164 -0.4282 0.13624
165 0.5484 -0.00000
166 0.8715 -0.00000
167 0.8764 -0.00000
168 0.9382 -0.00000
169 0.9431 -0.00000
170 0.9486 -0.00000
171 1.1228 -0.00000
172 1.1489 -0.00000
173 1.1765 -0.00000
174 1.2364 -0.00000
175 1.2837 -0.00000
176 1.4456 -0.00000
177 1.4614 -0.00000
178 1.6118 -0.00000
179 1.7691 -0.00000
180 1.8054 -0.00000
181 1.9324 -0.00000
182 1.9375 -0.00000
183 2.3058 -0.00000
184 2.3106 -0.00000
185 2.3856 -0.00000
186 2.4617 -0.00000
187 2.4670 -0.00000
188 2.5069 -0.00000
189 2.6330 -0.00000
190 2.6816 -0.00000
191 2.6932 -0.00000
192 2.7234 -0.00000
193 2.7558 -0.00000
194 2.7645 -0.00000
195 2.7832 -0.00000
196 3.0480 -0.00000
197 3.0571 -0.00000
198 3.1218 -0.00000
199 3.2201 -0.00000
200 3.3982 -0.00000
201 3.4044 -0.00000
202 3.4119 -0.00000
203 3.4409 -0.00000
204 3.4488 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2715 2.00000
2 -25.1592 2.00000
3 -24.6703 2.00000
4 -24.5967 2.00000
5 -24.0540 2.00000
6 -21.3152 2.00000
7 -21.3133 2.00000
8 -21.2821 2.00000
9 -21.2802 2.00000
10 -21.1987 2.00000
11 -21.1754 2.00000
12 -20.9015 2.00000
13 -20.7551 2.00000
14 -20.7172 2.00000
15 -20.6206 2.00000
16 -20.6184 2.00000
17 -20.6109 2.00000
18 -20.5807 2.00000
19 -20.5783 2.00000
20 -20.5775 2.00000
21 -20.3946 2.00000
22 -20.3557 2.00000
23 -16.4884 2.00000
24 -11.5934 2.00000
25 -11.5828 2.00000
26 -10.9999 2.00000
27 -10.9528 2.00000
28 -10.7915 2.00000
29 -10.6991 2.00000
30 -10.5923 2.00000
31 -10.5763 2.00000
32 -10.5523 2.00000
33 -10.4133 2.00000
34 -10.3538 2.00000
35 -10.2783 2.00000
36 -10.1398 2.00000
37 -10.0715 2.00000
38 -10.0412 2.00000
39 -10.0073 2.00000
40 -9.6099 2.00000
41 -9.5764 2.00000
42 -9.4420 2.00000
43 -9.3811 2.00000
44 -9.3166 2.00000
45 -9.2531 2.00000
46 -9.1517 2.00000
47 -9.1483 2.00000
48 -9.1313 2.00000
49 -9.0707 2.00000
50 -8.5860 2.00000
51 -8.4674 2.00000
52 -8.4157 2.00000
53 -8.2152 2.00000
54 -8.2124 2.00000
55 -8.1320 2.00000
56 -8.0615 2.00000
57 -7.9795 2.00000
58 -7.8299 2.00000
59 -7.6187 2.00000
60 -7.3517 2.00000
61 -7.3265 2.00000
62 -7.2836 2.00000
63 -7.2745 2.00000
64 -7.1869 2.00000
65 -7.1543 2.00000
66 -7.1340 2.00000
67 -7.0003 2.00000
68 -6.8994 2.00000
69 -6.8768 2.00000
70 -6.6325 2.00000
71 -6.5298 2.00000
72 -6.4701 2.00000
73 -6.4284 2.00000
74 -6.4054 2.00000
75 -6.3024 2.00000
76 -6.1617 2.00000
77 -5.9686 2.00000
78 -5.8478 2.00000
79 -5.8138 2.00000
80 -5.7838 2.00000
81 -5.7510 2.00000
82 -5.7327 2.00000
83 -5.6614 2.00000
84 -5.6420 2.00000
85 -5.6032 2.00000
86 -5.5208 2.00000
87 -5.4352 2.00000
88 -5.4162 2.00000
89 -5.2598 2.00000
90 -5.2232 2.00000
91 -5.2120 2.00000
92 -5.1898 2.00000
93 -5.1326 2.00000
94 -5.1205 2.00000
95 -5.1048 2.00000
96 -4.9807 2.00000
97 -4.9566 2.00000
98 -4.9358 2.00000
99 -4.9045 2.00000
100 -4.8494 2.00000
101 -4.7858 2.00000
102 -4.7649 2.00000
103 -4.7407 2.00000
104 -4.6986 2.00000
105 -4.6700 2.00000
106 -4.6455 2.00000
107 -4.5717 2.00000
108 -4.5135 2.00000
109 -4.4445 2.00000
110 -4.3864 2.00000
111 -4.3594 2.00000
112 -4.3308 2.00000
113 -4.3124 2.00000
114 -4.2576 2.00000
115 -4.2329 2.00000
116 -4.2086 2.00000
117 -4.1413 2.00000
118 -4.1138 2.00000
119 -4.0962 2.00000
120 -4.0488 2.00000
121 -3.9887 2.00000
122 -3.9636 2.00000
123 -3.8653 2.00000
124 -3.8220 2.00000
125 -3.7403 2.00000
126 -3.7076 2.00000
127 -3.6629 2.00000
128 -3.6527 2.00000
129 -3.5915 2.00000
130 -3.5754 2.00000
131 -3.4558 2.00000
132 -3.4113 2.00000
133 -3.2442 2.00000
134 -3.2091 2.00000
135 -3.1227 2.00000
136 -3.0989 2.00000
137 -3.0233 2.00000
138 -3.0218 2.00000
139 -2.8665 2.00000
140 -2.8473 2.00000
141 -2.8376 2.00000
142 -2.7945 2.00000
143 -2.6804 2.00000
144 -2.6344 2.00000
145 -2.5224 2.00000
146 -2.4718 2.00000
147 -2.4083 2.00000
148 -2.2713 2.00000
149 -2.1497 2.00000
150 -2.0903 2.00000
151 -2.0866 2.00000
152 -1.9890 2.00000
153 -1.9739 2.00000
154 -1.9402 2.00000
155 -1.9285 2.00000
156 -1.8003 2.00000
157 -1.7918 2.00000
158 -1.7050 2.00000
159 -1.6822 2.00000
160 -1.6206 2.00000
161 -1.6137 2.00000
162 -1.4739 2.00000
163 -1.4642 2.00000
164 -0.4793 0.41652
165 0.6122 -0.00000
166 0.6175 -0.00000
167 1.0867 -0.00000
168 1.0885 -0.00000
169 1.7853 -0.00000
170 1.7919 -0.00000
171 1.8474 -0.00000
172 1.8561 -0.00000
173 1.8742 -0.00000
174 1.8806 -0.00000
175 2.0298 -0.00000
176 2.0342 -0.00000
177 2.2290 -0.00000
178 2.2382 -0.00000
179 2.4289 -0.00000
180 2.4341 -0.00000
181 2.4969 -0.00000
182 2.5028 -0.00000
183 2.6019 -0.00000
184 2.6132 -0.00000
185 2.6254 -0.00000
186 2.6353 -0.00000
187 2.6383 -0.00000
188 2.6516 -0.00000
189 2.8408 -0.00000
190 2.8444 -0.00000
191 2.8733 -0.00000
192 2.8788 -0.00000
193 3.0533 -0.00000
194 3.0709 -0.00000
195 3.5780 -0.00000
196 3.5817 -0.00000
197 3.6490 -0.00000
198 3.6623 -0.00000
199 3.7316 -0.00000
200 3.7341 -0.00000
201 3.7476 -0.00000
202 3.7549 -0.00000
203 3.8600 -0.00000
204 3.8694 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2725 2.00000
2 -25.1583 2.00000
3 -24.6705 2.00000
4 -24.5970 2.00000
5 -24.0546 2.00000
6 -21.4560 2.00000
7 -21.4467 2.00000
8 -21.3592 2.00000
9 -20.9397 2.00000
10 -20.9395 2.00000
11 -20.9366 2.00000
12 -20.9360 2.00000
13 -20.9012 2.00000
14 -20.7899 2.00000
15 -20.7711 2.00000
16 -20.7609 2.00000
17 -20.7003 2.00000
18 -20.6119 2.00000
19 -20.5752 2.00000
20 -20.4772 2.00000
21 -20.4593 2.00000
22 -20.2185 2.00000
23 -16.4888 2.00000
24 -11.8691 2.00000
25 -11.8385 2.00000
26 -11.2376 2.00000
27 -11.2075 2.00000
28 -10.6460 2.00000
29 -10.5774 2.00000
30 -10.3137 2.00000
31 -10.2055 2.00000
32 -10.0947 2.00000
33 -10.0906 2.00000
34 -10.0330 2.00000
35 -9.9843 2.00000
36 -9.9319 2.00000
37 -9.9117 2.00000
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60 -7.5013 2.00000
61 -7.4909 2.00000
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63 -7.2503 2.00000
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68 -6.7900 2.00000
69 -6.7266 2.00000
70 -6.6549 2.00000
71 -6.6075 2.00000
72 -6.6014 2.00000
73 -6.5893 2.00000
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80 -6.1439 2.00000
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84 -5.8293 2.00000
85 -5.7871 2.00000
86 -5.5675 2.00000
87 -5.5398 2.00000
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90 -5.2796 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 27728.69165-33109.43121 27095.96096 43.28860 -40.65218 -155.94033
Hartree 32138.16989-26839.76818 31131.71704 41.01647 -44.85789 -98.76301
E(xc) -1327.83279 -1329.51383 -1327.33349 0.03563 0.04266 -0.20741
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Kinetic 4551.21912 4556.57294 4513.17914 10.61802 -1.84761 18.41685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9674572 -17.9595676 -20.2511607 -1.2301940 -0.0869757 -1.1046947
in kB -2.2604819 -13.6808298 -15.4264674 -0.9371091 -0.0662543 -0.8415091
external PRESSURE = -10.4559264 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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-.464E+02 -.439E+03 -.195E+02 0.686E+02 0.461E+03 0.257E+02 -.222E+02 -.210E+02 -.621E+01 0.139E-03 -.106E-02 0.461E-03
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.565E+02 0.236E+02 0.208E+02 0.614E+01 -.103E-03 0.100E-02 -.133E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.153E-03 0.184E-03 -.317E-03
-.474E+02 -.450E+03 0.740E+01 0.701E+02 0.471E+03 -.139E+02 -.227E+02 -.208E+02 0.645E+01 0.285E-03 -.104E-02 -.353E-03
0.720E+01 -.204E+03 -.142E+02 -.104E+02 0.197E+03 -.295E+01 0.319E+01 0.617E+01 0.172E+02 -.407E-03 -.170E-02 -.123E-02
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 -.995E-04 0.999E-04 0.820E-04
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 -.185E-03 0.728E-03 0.369E-03
0.403E+02 -.853E+02 0.315E+02 -.454E+02 0.861E+02 -.361E+02 0.513E+01 -.850E+00 0.452E+01 0.131E-03 -.239E-03 0.106E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 -.189E-04 0.155E-03 0.213E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 -.602E-04 0.193E-04 0.874E-05
0.421E+02 -.851E+02 -.289E+02 -.472E+02 0.861E+02 0.334E+02 0.512E+01 -.103E+01 -.449E+01 0.563E-04 -.201E-03 -.463E-05
0.477E+02 -.120E+03 -.166E+02 -.558E+02 0.127E+03 0.162E+02 0.681E+01 -.618E+01 0.367E+00 -.282E-04 -.267E-03 -.463E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.828E+00 -.470E+01 -.156E-04 0.955E-05 -.174E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.353E+02 -.527E+01 0.820E+00 0.466E+01 -.334E-04 0.149E-03 0.595E-04
-.431E+02 -.115E+03 0.173E+02 0.491E+02 0.121E+03 -.170E+02 -.604E+01 -.545E+01 -.263E+00 -.888E-04 -.368E-03 0.444E-04
0.380E+02 -.818E+02 0.301E+02 -.431E+02 0.828E+02 -.345E+02 0.516E+01 -.936E+00 0.440E+01 0.141E-04 -.174E-03 0.207E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.810E+00 -.467E+01 -.838E-04 0.155E-03 -.491E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 -.796E-04 0.175E-04 0.262E-04
0.349E+02 -.844E+02 -.330E+02 -.400E+02 0.854E+02 0.374E+02 0.507E+01 -.923E+00 -.444E+01 0.681E-04 -.201E-03 -.746E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 -.847E-04 0.124E-04 -.736E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.142E-03 0.151E-03 0.148E-03
0.106E+02 -.140E+03 -.816E+01 -.112E+02 0.147E+03 0.862E+01 0.588E+00 -.658E+01 -.467E+00 0.492E-04 -.612E-03 0.595E-05
0.550E+01 -.488E+03 -.447E+01 -.455E+01 0.485E+03 0.366E+01 -.111E+01 0.330E+01 0.823E+00 0.619E-04 -.158E-02 0.455E-04
-.205E+03 -.745E+03 -.532E+02 0.246E+03 0.758E+03 0.467E+02 -.410E+02 -.128E+02 0.660E+01 -.223E-03 -.249E-02 0.110E-03
-.524E+02 -.772E+03 0.323E+03 0.639E+02 0.789E+03 -.366E+03 -.115E+02 -.179E+02 0.432E+02 0.266E-03 -.219E-02 -.417E-03
0.509E+02 -.778E+03 -.324E+03 -.609E+02 0.796E+03 0.367E+03 0.101E+02 -.181E+02 -.431E+02 -.386E-04 -.189E-02 0.315E-03
0.200E+03 -.745E+03 0.570E+02 -.241E+03 0.757E+03 -.512E+02 0.409E+02 -.125E+02 -.590E+01 0.385E-04 -.274E-02 0.114E-03
0.193E+03 -.700E+03 -.190E+03 -.205E+03 0.705E+03 0.201E+03 0.117E+02 -.577E+01 -.110E+02 -.852E-03 0.125E-02 0.190E-02
-.204E+03 -.680E+03 0.207E+03 0.216E+03 0.683E+03 -.218E+03 -.119E+02 -.279E+01 0.110E+02 0.184E-02 0.139E-02 -.204E-02
-----------------------------------------------------------------------------------------------
-.732E+02 -.158E+01 0.376E+00 0.568E-13 -.114E-11 -.256E-12 0.732E+02 0.155E+01 -.400E+00 0.117E-02 -.236E-01 0.379E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49696 7.76655 0.68699 0.000296 -0.000651 0.006609
6.49869 9.75107 4.82015 0.000165 0.003016 -0.006854
0.74863 7.76726 2.09408 -0.001628 -0.001457 -0.005103
0.75071 9.69776 3.44695 0.001764 0.000478 0.004949
6.54084 13.69430 4.71288 -0.011212 -0.008886 -0.007916
0.79198 13.60335 3.34588 0.010209 0.011964 0.023127
6.50733 11.59795 0.70455 0.011126 0.015261 -0.004670
6.46948 5.79593 4.78982 0.000700 0.001613 -0.005499
0.75959 11.60283 2.09262 0.001465 0.011196 0.000521
0.72240 5.77947 3.40542 0.000675 0.003045 0.004582
2.64441 16.65179 5.64681 0.026140 -0.071522 0.063717
6.49617 7.78304 6.11459 -0.001074 -0.002066 0.004448
6.50640 9.70071 10.17624 0.000588 -0.004551 -0.006178
0.74947 7.78476 7.51190 0.000799 -0.000757 -0.014058
0.75804 9.75721 8.79955 0.000676 0.007288 0.021796
6.50563 13.59329 10.28402 0.042967 0.024978 -0.028062
0.75145 13.69421 8.91528 0.023782 0.226228 -0.162411
6.51150 11.74785 6.09993 0.000022 0.010621 0.021549
6.46899 5.77688 10.21672 0.001621 0.003064 -0.004238
0.75561 11.75080 7.51348 0.006492 0.039290 -0.010588
0.72175 5.79652 8.83211 0.000673 -0.002797 0.010504
2.66384 7.76538 0.68716 -0.000559 -0.000933 0.007420
2.66970 9.74579 4.81633 -0.001713 0.018090 -0.002213
4.58029 7.76389 2.09181 0.002112 -0.002256 -0.006271
4.58620 9.69384 3.44334 -0.003677 -0.001493 0.006465
2.72492 13.66155 4.69955 0.000876 -0.154843 -0.093643
4.63795 13.59723 3.32962 -0.010631 0.006633 0.021339
2.67277 11.59591 0.71014 -0.011379 -0.004114 0.003388
2.63910 5.79349 4.78932 0.001211 0.003884 -0.004972
4.59431 11.59689 2.08659 0.004530 0.009865 -0.011704
4.55439 5.77642 3.40301 0.001344 0.002977 0.004768
2.66550 7.77995 6.11477 0.005952 0.003775 0.004394
2.67021 9.70053 10.17911 -0.000025 -0.003607 -0.010122
4.58118 7.78499 7.51342 -0.000686 0.001022 -0.005226
4.58823 9.75576 8.80588 0.000445 0.004249 0.009972
2.66188 13.58787 10.29469 -0.008799 0.026322 -0.005855
4.57195 13.65558 8.93275 0.001142 -0.069107 0.029435
2.67562 11.73463 6.10956 -0.004136 0.036168 0.006935
2.63625 5.77571 10.21765 0.002681 0.002168 -0.003793
4.59512 11.74273 7.50811 -0.005515 -0.004038 -0.011386
4.55263 5.79613 8.83366 0.001285 0.001503 0.005845
4.63003 16.66941 8.03007 0.192115 -0.007464 0.054669
2.79688 15.03435 5.61117 -0.100174 -0.048115 0.052621
0.85395 14.93021 2.30769 0.000169 0.003626 -0.000477
2.55472 4.49885 5.86922 0.002236 -0.002951 0.004668
0.63743 4.47151 2.34123 0.003998 -0.003044 -0.004535
2.76549 14.90601 0.49901 0.001092 -0.002303 0.000871
0.85300 15.11495 8.04078 1.282241 -1.438184 0.221264
2.55295 4.46845 0.44536 0.002313 -0.002171 0.002549
0.63903 4.50474 7.74859 0.001332 -0.003434 -0.005084
6.45716 15.08922 5.60591 -0.014782 -0.031571 -0.008843
4.70161 14.91155 2.28100 0.003475 0.004223 -0.007572
6.38600 4.50272 5.87146 0.002136 -0.003878 0.003956
4.47045 4.46762 2.33982 0.002281 -0.002554 -0.002800
6.60631 14.91992 0.48123 -0.007599 0.003644 -0.003291
4.52984 15.04832 8.04802 0.023054 -0.084721 0.019148
6.38639 4.47024 0.44519 0.002881 -0.002827 0.002082
4.46998 4.50530 7.74913 0.002599 -0.004131 -0.004605
0.08993 15.02038 1.65348 -0.002933 -0.003881 0.005426
7.14674 4.42001 6.52386 0.001018 -0.001505 -0.002357
1.39629 4.38383 1.68917 -0.000377 -0.000846 -0.000036
2.00204 15.02167 1.14892 0.001198 0.003068 0.004520
0.13653 15.73109 8.01858 -1.330674 1.119807 -0.018681
7.14431 4.38536 1.09901 0.000178 0.000089 -0.002731
1.40011 4.42035 7.09718 0.002682 -0.002102 -0.001036
7.20284 15.72275 5.61908 0.006219 0.027053 -0.004422
3.92714 15.01395 1.63932 -0.000401 -0.000593 0.014808
3.31480 4.41590 6.52210 0.002283 0.000476 -0.001564
5.22851 4.38122 1.68655 0.000253 0.001180 0.002305
5.83984 15.02183 1.13371 -0.010509 0.014041 0.014449
3.31190 4.38162 1.09754 0.000047 0.000463 -0.001330
5.23126 4.42232 7.09749 0.001325 -0.001978 0.000734
3.51059 18.35720 6.93642 0.029812 -0.133001 -0.002713
3.60656 17.31740 6.86093 -0.163870 0.376341 0.015049
6.19585 17.02531 7.81703 -0.174202 -0.024865 0.035716
3.00463 17.21753 4.20050 -0.054212 0.091564 -0.057511
4.30472 17.25018 9.48343 0.020372 -0.009131 -0.055418
1.06972 16.98766 5.82997 0.149064 -0.023056 -0.090379
3.23242 20.09406 7.23399 0.086250 -0.014516 -0.088518
4.43407 20.14375 6.12513 -0.053588 0.065627 0.058066
-----------------------------------------------------------------------------------
total drift: -0.030799 -0.046203 -0.023715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3819198757 eV
energy without entropy= -444.3622151068 energy(sigma->0) = -444.37535162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.151 1.788
17 0.704 0.918 0.157 1.779
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.917 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.167 1.789
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.152 1.791
37 0.704 0.920 0.167 1.790
38 0.724 0.919 0.056 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.978 0.005 4.219
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.955 0.011 4.210
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.979 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 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 0.158 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.959 2.265 0.008 3.232
75 1.472 3.752 0.005 5.229
76 1.474 3.751 0.006 5.231
77 1.474 3.749 0.006 5.229
78 1.472 3.752 0.005 5.229
79 1.503 3.555 0.004 5.062
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.83 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 830.334
User time (sec): 828.398
System time (sec): 1.936
Elapsed time (sec): 830.647
Maximum memory used (kb): 1608504.
Average memory used (kb): N/A
Minor page faults: 182577
Major page faults: 0
Voluntary context switches: 10107