./iterations/neb0_image03_iter56_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 20:43:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.824- 48 1.65 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 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 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.029 0.622 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 51 0.99
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.439 0.726 0.651- 74 1.08
74 0.451 0.684 0.643- 73 1.08 11 1.68 42 1.68
75 0.798 0.675 0.719- 42 1.61
76 0.363 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.547- 11 1.62
79 0.453 0.785 0.642-
80 0.580 0.766 0.514-
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)
0.848429820 0.307132950 0.063051810
0.848941940 0.385225440 0.444853440
0.098407800 0.307046370 0.193018930
0.098698870 0.383274250 0.317975510
0.855911360 0.541052060 0.436637170
0.103418340 0.537548580 0.307643180
0.850397480 0.458904700 0.064590040
0.845135740 0.229344550 0.442135860
0.099648160 0.458545390 0.193183780
0.095011800 0.228582970 0.313995140
0.332826680 0.657057420 0.528842650
0.848853200 0.307691850 0.564618080
0.849276470 0.383793540 0.939072980
0.098985880 0.308280930 0.693820120
0.099489790 0.386584700 0.812268000
0.850483420 0.537747120 0.948634880
0.101777960 0.541695020 0.824137450
0.850169770 0.464022470 0.562825490
0.845085250 0.228507730 0.942624020
0.099173710 0.465459570 0.693402570
0.095207990 0.229410600 0.814858540
0.348333870 0.307065990 0.063050040
0.348723420 0.385465900 0.444765140
0.598319870 0.307089720 0.192971710
0.598960360 0.383407320 0.317892850
0.354235770 0.539948440 0.433920220
0.606460250 0.538354720 0.308640900
0.350317030 0.458211700 0.066707170
0.345080780 0.229225440 0.442015920
0.601395820 0.459009800 0.193699260
0.595102770 0.228662670 0.314039000
0.348656610 0.307758980 0.564194260
0.349333500 0.383701880 0.939463060
0.598560980 0.307931600 0.693521980
0.599097740 0.385861390 0.812272920
0.349448180 0.536567080 0.951728160
0.597502740 0.539335330 0.824528230
0.348906720 0.463997340 0.563133060
0.345133940 0.228471470 0.942697310
0.599393060 0.464192080 0.692366610
0.595074920 0.229278670 0.814768400
0.596573040 0.658839610 0.743105770
0.354188170 0.592770950 0.522590090
0.111263920 0.589766640 0.211798340
0.334155240 0.177916170 0.541094610
0.083826270 0.176874920 0.216023220
0.362808520 0.588758690 0.047069130
0.128071300 0.598918250 0.753499590
0.333970170 0.176908590 0.041039060
0.084182640 0.178544320 0.714545450
0.853521600 0.593587680 0.526863460
0.614312840 0.590132520 0.211755270
0.833961160 0.178092870 0.541353520
0.584131050 0.177002830 0.215957760
0.861661580 0.589801610 0.044840080
0.594539990 0.594202610 0.743637380
0.834039480 0.176941110 0.040960670
0.584084510 0.178315750 0.714765990
0.011532610 0.593305480 0.151301560
0.933190930 0.174783210 0.601525710
0.182786890 0.173360590 0.155839420
0.262462980 0.593749910 0.106226670
0.029082790 0.622201870 0.735215750
0.932984810 0.173458180 0.101185620
0.183531150 0.175025110 0.654517590
0.940422410 0.622088570 0.519313150
0.513118210 0.593917410 0.152471460
0.433297480 0.174491840 0.601278760
0.683054040 0.173526800 0.155725400
0.761681850 0.594178400 0.104939410
0.432919520 0.173454860 0.101254200
0.683359280 0.174921770 0.654639460
0.439296710 0.726353790 0.650715910
0.450964210 0.683840150 0.642989050
0.797610160 0.675012910 0.719336310
0.363210560 0.680054750 0.393338340
0.560412820 0.679774310 0.880277090
0.125533620 0.667996960 0.547261530
0.452664660 0.784697250 0.641864840
0.580263620 0.766419350 0.513568910
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)
0.84842982 0.30713295 0.06305181
0.84894194 0.38522544 0.44485344
0.09840780 0.30704637 0.19301893
0.09869887 0.38327425 0.31797551
0.85591136 0.54105206 0.43663717
0.10341834 0.53754858 0.30764318
0.85039748 0.45890470 0.06459004
0.84513574 0.22934455 0.44213586
0.09964816 0.45854539 0.19318378
0.09501180 0.22858297 0.31399514
0.33282668 0.65705742 0.52884265
0.84885320 0.30769185 0.56461808
0.84927647 0.38379354 0.93907298
0.09898588 0.30828093 0.69382012
0.09948979 0.38658470 0.81226800
0.85048342 0.53774712 0.94863488
0.10177796 0.54169502 0.82413745
0.85016977 0.46402247 0.56282549
0.84508525 0.22850773 0.94262402
0.09917371 0.46545957 0.69340257
0.09520799 0.22941060 0.81485854
0.34833387 0.30706599 0.06305004
0.34872342 0.38546590 0.44476514
0.59831987 0.30708972 0.19297171
0.59896036 0.38340732 0.31789285
0.35423577 0.53994844 0.43392022
0.60646025 0.53835472 0.30864090
0.35031703 0.45821170 0.06670717
0.34508078 0.22922544 0.44201592
0.60139582 0.45900980 0.19369926
0.59510277 0.22866267 0.31403900
0.34865661 0.30775898 0.56419426
0.34933350 0.38370188 0.93946306
0.59856098 0.30793160 0.69352198
0.59909774 0.38586139 0.81227292
0.34944818 0.53656708 0.95172816
0.59750274 0.53933533 0.82452823
0.34890672 0.46399734 0.56313306
0.34513394 0.22847147 0.94269731
0.59939306 0.46419208 0.69236661
0.59507492 0.22927867 0.81476840
0.59657304 0.65883961 0.74310577
0.35418817 0.59277095 0.52259009
0.11126392 0.58976664 0.21179834
0.33415524 0.17791617 0.54109461
0.08382627 0.17687492 0.21602322
0.36280852 0.58875869 0.04706913
0.12807130 0.59891825 0.75349959
0.33397017 0.17690859 0.04103906
0.08418264 0.17854432 0.71454545
0.85352160 0.59358768 0.52686346
0.61431284 0.59013252 0.21175527
0.83396116 0.17809287 0.54135352
0.58413105 0.17700283 0.21595776
0.86166158 0.58980161 0.04484008
0.59453999 0.59420261 0.74363738
0.83403948 0.17694111 0.04096067
0.58408451 0.17831575 0.71476599
0.01153261 0.59330548 0.15130156
0.93319093 0.17478321 0.60152571
0.18278689 0.17336059 0.15583942
0.26246298 0.59374991 0.10622667
0.02908279 0.62220187 0.73521575
0.93298481 0.17345818 0.10118562
0.18353115 0.17502511 0.65451759
0.94042241 0.62208857 0.51931315
0.51311821 0.59391741 0.15247146
0.43329748 0.17449184 0.60127876
0.68305404 0.17352680 0.15572540
0.76168185 0.59417840 0.10493941
0.43291952 0.17345486 0.10125420
0.68335928 0.17492177 0.65463946
0.43929671 0.72635379 0.65071591
0.45096421 0.68384015 0.64298905
0.79761016 0.67501291 0.71933631
0.36321056 0.68005475 0.39333834
0.56041282 0.67977431 0.88027709
0.12553362 0.66799696 0.54726153
0.45266466 0.78469725 0.64186484
0.58026362 0.76641935 0.51356891
position of ions in cartesian coordinates (Angst):
6.50160255 7.77851052 0.68330886
6.50552698 9.75629654 4.82099239
0.75410881 7.77631778 2.09179633
0.75633931 9.70688031 3.44598328
6.55893434 13.70279268 4.73195054
0.79250508 13.61406285 3.33400913
6.51668093 11.62231221 0.69997906
6.47635969 5.80842594 4.79154127
0.76361381 11.61321226 2.09358285
0.72808492 5.78913801 3.40284697
2.55048413 16.64076763 5.73120530
6.50484696 7.79266533 6.11891293
6.50809052 9.72003195 10.17697804
0.75853870 7.80758449 7.51910903
0.76240021 9.79072143 8.80275951
6.51733950 13.61909111 10.28060284
0.77993469 13.71907642 8.93139182
6.51493596 11.75192588 6.09948617
6.47597278 5.78723247 10.21546159
0.75997806 11.78832216 7.51458394
0.72958835 5.81009874 8.83083386
2.66931728 7.77681468 0.68328968
2.67230244 9.76238648 4.82003546
4.58498500 7.77741567 2.09128459
4.58989313 9.71025047 3.44508747
2.71454413 13.67484218 4.70250624
4.64736554 13.63447931 3.34482168
2.68451443 11.60476116 0.72292295
2.64438853 5.80540934 4.79024145
4.60855631 11.62497400 2.09916924
4.56033204 5.79115651 3.40332229
2.67179047 7.79436548 6.11431989
2.67697754 9.71771055 10.18120544
4.58683265 7.79873729 7.51587801
4.59094589 9.77240274 8.80281282
2.67785635 13.58920518 10.31412552
4.57872325 13.65931443 8.93562681
2.67370709 11.75128943 6.10281939
2.64479590 5.78631414 10.21625585
4.59320896 11.75622146 7.50335697
4.56011862 5.80675745 8.82985699
4.57159886 16.68590373 8.05323044
2.71417937 15.01263563 5.66344468
0.85262655 14.93654788 2.29531368
2.56066502 4.50594050 5.86398297
0.64236909 4.47956960 2.34109980
2.78023797 14.91102033 0.51010040
0.98142318 15.16832338 8.16587097
2.55924681 4.48042233 0.44475096
0.64509999 4.52184916 7.74371482
6.54062137 15.03332030 5.70975630
4.70754072 14.94581423 2.29484692
6.39072777 4.51041564 5.86678885
4.47625465 4.48280907 2.34039039
6.60299885 14.93743354 0.48594361
4.55601940 15.04889414 8.05899163
6.39132794 4.48124594 0.44390143
4.47589801 4.51606035 7.74610487
0.08837554 15.02617325 1.63969434
7.15113542 4.42659453 6.51889052
1.40071422 4.39056497 1.68887231
2.01128006 15.03742897 1.15120604
0.22286433 15.75800900 7.96772424
7.14955590 4.39303656 1.09657487
1.40641756 4.43272094 7.09317730
7.20655097 15.75513954 5.62793163
3.93207616 15.04167111 1.65237285
3.32040192 4.41921524 6.51621425
5.23431141 4.39477444 1.68763665
5.83684418 15.04828099 1.13725567
3.31750557 4.39295248 1.09731809
5.23665050 4.43010373 7.09449803
3.36637462 18.39578136 7.05197750
3.45578384 17.31907241 6.96823951
6.11216642 17.09551196 7.79563462
2.78331884 17.22320261 4.26270986
4.29449948 17.21610013 9.53979170
0.96197668 16.91782461 5.93081549
3.46881456 19.87339949 6.95605616
4.44661815 19.41048974 5.56567981
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2355
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097766E+04 (-0.1159896E+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 = 22450.53092042
-Hartree energ DENC = -36634.67705757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71227975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01176407
eigenvalues EBANDS = -527.89892544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.76633412 eV
energy without entropy = 2097.75457005 energy(sigma->0) = 2097.76241276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236349E+04 (-0.2145590E+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 = 22450.53092042
-Hartree energ DENC = -36634.67705757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71227975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00421642
eigenvalues EBANDS = -2764.24016639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.58245449 eV
energy without entropy = -138.58667091 energy(sigma->0) = -138.58385996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3251893E+03 (-0.3195468E+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 = 22450.53092042
-Hartree energ DENC = -36634.67705757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71227975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03137925
eigenvalues EBANDS = -3089.39390645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.77179021 eV
energy without entropy = -463.74041096 energy(sigma->0) = -463.76133046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1304789E+02 (-0.1300355E+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 = 22450.53092042
-Hartree energ DENC = -36634.67705757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71227975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03031092
eigenvalues EBANDS = -3102.44286476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81968020 eV
energy without entropy = -476.78936928 energy(sigma->0) = -476.80957656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4634466E+00 (-0.4632294E+00)
number of electron 325.9999753 magnetization
augmentation part 12.3227440 magnetization
Broyden mixing:
rms(total) = 0.43223E+01 rms(broyden)= 0.43193E+01
rms(prec ) = 0.45246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -36634.67705757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71227975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03041925
eigenvalues EBANDS = -3102.90620306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.28312682 eV
energy without entropy = -477.25270757 energy(sigma->0) = -477.27298707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2384934E+02 (-0.1479180E+02)
number of electron 325.9999816 magnetization
augmentation part 7.8915367 magnetization
Broyden mixing:
rms(total) = 0.42212E+01 rms(broyden)= 0.42190E+01
rms(prec ) = 0.46299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
0.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37025.08934602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.82717048
PAW double counting = 19948.93238652 -19280.44169409
entropy T*S EENTRO = 0.01898398
eigenvalues EBANDS = -2709.09408548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.43378998 eV
energy without entropy = -453.45277396 energy(sigma->0) = -453.44011798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2945682E+00 (-0.8336782E+01)
number of electron 325.9999783 magnetization
augmentation part 9.5954969 magnetization
Broyden mixing:
rms(total) = 0.21898E+01 rms(broyden)= 0.21865E+01
rms(prec ) = 0.23258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
1.1561 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37059.01819065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40074813
PAW double counting = 23428.32929313 -22757.95021186
entropy T*S EENTRO = -0.02195572
eigenvalues EBANDS = -2675.88083580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.72835815 eV
energy without entropy = -453.70640243 energy(sigma->0) = -453.72103958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6486743E+01 (-0.9973226E+00)
number of electron 325.9999787 magnetization
augmentation part 9.6271523 magnetization
Broyden mixing:
rms(total) = 0.13583E+01 rms(broyden)= 0.13582E+01
rms(prec ) = 0.14928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
0.3940 0.9526 1.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37106.97059247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19814713
PAW double counting = 28977.95968024 -28308.52783778
entropy T*S EENTRO = -0.01617902
eigenvalues EBANDS = -2625.29762792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24161519 eV
energy without entropy = -447.22543617 energy(sigma->0) = -447.23622218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1800545E+00 (-0.2127299E+01)
number of electron 325.9999818 magnetization
augmentation part 8.8346582 magnetization
Broyden mixing:
rms(total) = 0.11843E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.12358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.9633 0.9651 0.3851 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37132.87619348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45773846
PAW double counting = 34771.29880324 -34102.93245838
entropy T*S EENTRO = 0.04361766
eigenvalues EBANDS = -2604.46586285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06156072 eV
energy without entropy = -447.10517837 energy(sigma->0) = -447.07609994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7875030E+00 (-0.3880957E+00)
number of electron 325.9999822 magnetization
augmentation part 8.7817860 magnetization
Broyden mixing:
rms(total) = 0.10976E+01 rms(broyden)= 0.10969E+01
rms(prec ) = 0.11563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
1.8842 0.9701 0.3921 0.4870 0.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37133.78279123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46698351
PAW double counting = 34844.88860050 -34176.28425268
entropy T*S EENTRO = 0.02818499
eigenvalues EBANDS = -2603.00357744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27405772 eV
energy without entropy = -446.30224271 energy(sigma->0) = -446.28345272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7807495E+00 (-0.6350066E-01)
number of electron 325.9999817 magnetization
augmentation part 8.8488996 magnetization
Broyden mixing:
rms(total) = 0.93730E+00 rms(broyden)= 0.93700E+00
rms(prec ) = 0.99352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
1.5373 1.2464 1.2464 0.9069 0.4186 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37132.64748810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11924867
PAW double counting = 34394.08509796 -33725.13747692
entropy T*S EENTRO = 0.00463644
eigenvalues EBANDS = -2603.33012086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49330818 eV
energy without entropy = -445.49794462 energy(sigma->0) = -445.49485366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1864476E+00 (-0.6959320E+00)
number of electron 325.9999784 magnetization
augmentation part 9.6638500 magnetization
Broyden mixing:
rms(total) = 0.11386E+01 rms(broyden)= 0.11274E+01
rms(prec ) = 0.12535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
2.2864 0.8509 0.8509 0.9851 0.9851 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37138.99266425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.18791459
PAW double counting = 33230.33690490 -32560.59320902
entropy T*S EENTRO = -0.00668798
eigenvalues EBANDS = -2596.65191347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30686059 eV
energy without entropy = -445.30017262 energy(sigma->0) = -445.30463127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8877254E+00 (-0.1281214E+00)
number of electron 325.9999821 magnetization
augmentation part 8.9501290 magnetization
Broyden mixing:
rms(total) = 0.57396E+00 rms(broyden)= 0.55793E+00
rms(prec ) = 0.60699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
2.3654 0.8926 0.8926 0.9016 0.9016 0.3965 0.3965 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37141.32513323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93293819
PAW double counting = 34631.84403495 -33962.40127172
entropy T*S EENTRO = 0.01628054
eigenvalues EBANDS = -2594.89877851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41913515 eV
energy without entropy = -444.43541569 energy(sigma->0) = -444.42456200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2324247E+00 (-0.2836635E-01)
number of electron 325.9999814 magnetization
augmentation part 9.0539198 magnetization
Broyden mixing:
rms(total) = 0.24661E+00 rms(broyden)= 0.24651E+00
rms(prec ) = 0.26530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
2.3587 1.2166 1.2166 0.9766 0.5904 0.5904 0.6033 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37144.96446691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91071330
PAW double counting = 34583.56524310 -33914.07330299
entropy T*S EENTRO = -0.02801745
eigenvalues EBANDS = -2591.00967411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18671043 eV
energy without entropy = -444.15869299 energy(sigma->0) = -444.17737128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2315179E-01 (-0.1235370E-01)
number of electron 325.9999809 magnetization
augmentation part 9.1572833 magnetization
Broyden mixing:
rms(total) = 0.10326E+00 rms(broyden)= 0.10101E+00
rms(prec ) = 0.10383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.4667 1.5331 1.5331 0.9988 0.9988 0.6409 0.6409 0.5702 0.3747 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37147.51156633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88168215
PAW double counting = 34589.23337453 -33919.65650352
entropy T*S EENTRO = -0.03388792
eigenvalues EBANDS = -2588.48945218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16355864 eV
energy without entropy = -444.12967072 energy(sigma->0) = -444.15226267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3977889E-01 (-0.4007221E-02)
number of electron 325.9999806 magnetization
augmentation part 9.2238176 magnetization
Broyden mixing:
rms(total) = 0.16756E+00 rms(broyden)= 0.16637E+00
rms(prec ) = 0.18472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.4945 2.0236 1.1502 1.1502 1.1205 0.9971 0.6035 0.6035 0.5378 0.3732
0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37152.74392466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04855258
PAW double counting = 34736.05674125 -34066.44934534
entropy T*S EENTRO = -0.05825283
eigenvalues EBANDS = -2583.46990316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20333753 eV
energy without entropy = -444.14508470 energy(sigma->0) = -444.18391992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5587190E-02 (-0.1279502E-02)
number of electron 325.9999807 magnetization
augmentation part 9.1990437 magnetization
Broyden mixing:
rms(total) = 0.12118E+00 rms(broyden)= 0.12117E+00
rms(prec ) = 0.13354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.1639 2.1639 1.5993 1.1262 1.1262 0.6227 0.6227 0.8664 0.7209 0.5933
0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37153.91321123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11791759
PAW double counting = 34769.06104671 -34099.44296364
entropy T*S EENTRO = -0.05108790
eigenvalues EBANDS = -2582.38224649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19775034 eV
energy without entropy = -444.14666244 energy(sigma->0) = -444.18072104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2482945E-02 (-0.4815129E-03)
number of electron 325.9999808 magnetization
augmentation part 9.1761658 magnetization
Broyden mixing:
rms(total) = 0.66851E-01 rms(broyden)= 0.66609E-01
rms(prec ) = 0.73340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.5847 2.1068 2.1068 1.1886 1.1886 1.0224 1.0224 0.6242 0.6242 0.7185
0.5693 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37154.34518727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13322154
PAW double counting = 34774.74264612 -34105.13406557
entropy T*S EENTRO = -0.04313600
eigenvalues EBANDS = -2581.96154084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19526739 eV
energy without entropy = -444.15213140 energy(sigma->0) = -444.18088873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2682588E-02 (-0.4903819E-03)
number of electron 325.9999810 magnetization
augmentation part 9.1364591 magnetization
Broyden mixing:
rms(total) = 0.29797E-01 rms(broyden)= 0.28156E-01
rms(prec ) = 0.30563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.7027 2.7027 1.4612 1.4612 1.1908 1.1908 0.9458 0.8338 0.8338 0.6232
0.6232 0.5562 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37155.72219607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21801009
PAW double counting = 34820.78155689 -34151.19452269
entropy T*S EENTRO = -0.02896905
eigenvalues EBANDS = -2580.66462378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19794998 eV
energy without entropy = -444.16898093 energy(sigma->0) = -444.18829363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3400696E-02 (-0.1663037E-03)
number of electron 325.9999809 magnetization
augmentation part 9.1585173 magnetization
Broyden mixing:
rms(total) = 0.26113E-01 rms(broyden)= 0.25917E-01
rms(prec ) = 0.28933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.8866 2.4912 1.4253 1.4253 1.2471 1.2471 1.0808 0.9390 0.9390 0.6241
0.6241 0.3736 0.3736 0.5591 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37156.34714933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21294063
PAW double counting = 34816.90572813 -34147.31297929
entropy T*S EENTRO = -0.03736314
eigenvalues EBANDS = -2580.03532231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20135068 eV
energy without entropy = -444.16398754 energy(sigma->0) = -444.18889630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1408332E-03 (-0.7395919E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1421560 magnetization
Broyden mixing:
rms(total) = 0.15308E-01 rms(broyden)= 0.14917E-01
rms(prec ) = 0.16583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.8645 2.4235 1.4064 1.4064 1.2411 1.2411 1.2188 0.9351 0.9351 0.6238
0.6238 0.5812 0.5812 0.3736 0.3736 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37156.49849667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22647154
PAW double counting = 34828.62816701 -34159.04494298
entropy T*S EENTRO = -0.03080668
eigenvalues EBANDS = -2579.89467837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20149151 eV
energy without entropy = -444.17068483 energy(sigma->0) = -444.19122262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4404832E-03 (-0.1527715E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1478791 magnetization
Broyden mixing:
rms(total) = 0.43354E-02 rms(broyden)= 0.42666E-02
rms(prec ) = 0.52792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.7632 2.4734 1.4668 1.4668 1.3409 1.1946 1.1946 0.8920 0.8920 0.7614
0.7614 0.6242 0.6242 0.3736 0.3736 0.5508 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37156.72418072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22989355
PAW double counting = 34830.32345360 -34160.74213362
entropy T*S EENTRO = -0.03305476
eigenvalues EBANDS = -2579.66870468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20193199 eV
energy without entropy = -444.16887724 energy(sigma->0) = -444.19091374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1775895E-02 (-0.3860637E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1539068 magnetization
Broyden mixing:
rms(total) = 0.15779E-01 rms(broyden)= 0.15681E-01
rms(prec ) = 0.17469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.8727 2.7799 2.7799 1.3385 1.3385 1.2233 1.2233 1.0967 0.6238 0.6238
0.3736 0.3736 0.8358 0.8358 0.7676 0.6872 0.6872 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37157.44058468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24119127
PAW double counting = 34831.70472988 -34162.13098338
entropy T*S EENTRO = -0.03539687
eigenvalues EBANDS = -2578.95545875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20370789 eV
energy without entropy = -444.16831102 energy(sigma->0) = -444.19190893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9106473E-03 (-0.3336752E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1448991 magnetization
Broyden mixing:
rms(total) = 0.56135E-02 rms(broyden)= 0.53554E-02
rms(prec ) = 0.59284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
4.1147 2.6538 2.6538 1.5245 1.2820 1.2820 1.1002 1.1002 0.8909 0.8909
0.6236 0.6236 0.3736 0.3736 0.8566 0.8566 0.7042 0.7042 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.09857244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26151943
PAW double counting = 34844.38299935 -34174.81889674
entropy T*S EENTRO = -0.03203964
eigenvalues EBANDS = -2578.31242314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20461853 eV
energy without entropy = -444.17257890 energy(sigma->0) = -444.19393866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5479414E-03 (-0.1431139E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1489486 magnetization
Broyden mixing:
rms(total) = 0.54186E-02 rms(broyden)= 0.53871E-02
rms(prec ) = 0.59340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
5.2517 2.9069 2.4379 1.5172 1.5172 1.0668 1.0668 1.1677 1.1677 0.9621
0.9621 0.9664 0.6236 0.6236 0.3736 0.3736 0.7484 0.5520 0.6602 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.33468493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25791479
PAW double counting = 34843.45563527 -34173.89160961
entropy T*S EENTRO = -0.03353985
eigenvalues EBANDS = -2578.07167677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20516648 eV
energy without entropy = -444.17162663 energy(sigma->0) = -444.19398653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1661543E-03 (-0.1051901E-04)
number of electron 325.9999810 magnetization
augmentation part 9.1464487 magnetization
Broyden mixing:
rms(total) = 0.32412E-02 rms(broyden)= 0.31772E-02
rms(prec ) = 0.34733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
5.2980 2.6791 2.4193 1.5494 1.5494 1.1050 1.1050 1.0074 1.0074 1.0945
1.0360 1.0360 0.6236 0.6236 0.3736 0.3736 0.5518 0.7014 0.7014 0.6810
0.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.45181577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25819768
PAW double counting = 34844.27584432 -34174.71239499
entropy T*S EENTRO = -0.03235981
eigenvalues EBANDS = -2577.95559868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20533263 eV
energy without entropy = -444.17297282 energy(sigma->0) = -444.19454603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6319175E-04 (-0.1312308E-05)
number of electron 325.9999810 magnetization
augmentation part 9.1471393 magnetization
Broyden mixing:
rms(total) = 0.20792E-02 rms(broyden)= 0.20778E-02
rms(prec ) = 0.21817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
5.7385 2.7870 2.0994 2.0994 1.5534 1.5534 1.1818 1.1818 1.0102 1.0102
0.6236 0.6236 0.8657 0.8657 0.9175 0.9175 0.3736 0.3736 0.7699 0.5521
0.6647 0.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.48731764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25746506
PAW double counting = 34844.35473454 -34174.79001513
entropy T*S EENTRO = -0.03271815
eigenvalues EBANDS = -2577.92033912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20539582 eV
energy without entropy = -444.17267767 energy(sigma->0) = -444.19448977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7417734E-04 (-0.1780300E-05)
number of electron 325.9999810 magnetization
augmentation part 9.1484746 magnetization
Broyden mixing:
rms(total) = 0.26042E-02 rms(broyden)= 0.25846E-02
rms(prec ) = 0.28449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
6.0911 2.9397 2.2331 2.0060 2.0060 1.1986 1.1986 1.0438 1.0438 0.9801
0.9801 0.9992 0.9992 0.6236 0.6236 0.9680 0.3736 0.3736 0.5518 0.7446
0.7446 0.6620 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.53104540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25488259
PAW double counting = 34842.41929216 -34172.85215941
entropy T*S EENTRO = -0.03325194
eigenvalues EBANDS = -2577.87598263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20547000 eV
energy without entropy = -444.17221806 energy(sigma->0) = -444.19438602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2957664E-04 (-0.9370988E-06)
number of electron 325.9999810 magnetization
augmentation part 9.1471968 magnetization
Broyden mixing:
rms(total) = 0.84052E-03 rms(broyden)= 0.80663E-03
rms(prec ) = 0.85280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
6.4489 2.9188 2.3754 2.3754 2.2215 1.3632 1.3632 1.1558 1.1558 1.0281
1.0281 0.6235 0.6235 0.3736 0.3736 0.9274 0.9274 0.7813 0.7813 0.8340
0.5519 0.7526 0.6626 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.54939718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25490181
PAW double counting = 34842.10823499 -34172.54072408
entropy T*S EENTRO = -0.03276738
eigenvalues EBANDS = -2577.85854237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20549958 eV
energy without entropy = -444.17273219 energy(sigma->0) = -444.19457712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3603329E-04 (-0.4002756E-06)
number of electron 325.9999810 magnetization
augmentation part 9.1476351 magnetization
Broyden mixing:
rms(total) = 0.69007E-03 rms(broyden)= 0.68741E-03
rms(prec ) = 0.76409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
6.9463 3.2914 2.3327 2.3327 1.6353 1.6353 1.4982 1.1985 1.1985 1.0438
1.0438 0.6236 0.6236 1.0024 1.0024 0.8724 0.8724 0.3736 0.3736 0.5519
0.7876 0.7876 0.7945 0.6593 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.56235290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25385929
PAW double counting = 34840.65947940 -34171.09098544
entropy T*S EENTRO = -0.03294333
eigenvalues EBANDS = -2577.84538726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20553561 eV
energy without entropy = -444.17259228 energy(sigma->0) = -444.19455450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2057139E-04 (-0.1448752E-06)
number of electron 325.9999810 magnetization
augmentation part 9.1472943 magnetization
Broyden mixing:
rms(total) = 0.31094E-03 rms(broyden)= 0.29944E-03
rms(prec ) = 0.32878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
7.1073 3.1660 2.4281 2.4281 1.8654 1.8654 1.0506 1.0506 1.1980 1.1980
1.1698 1.1698 1.2262 0.6236 0.6236 0.9540 0.9540 0.8379 0.8379 0.3736
0.3736 0.6614 0.6614 0.5518 0.7561 0.7050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.55869152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25278269
PAW double counting = 34839.76674092 -34170.19777103
entropy T*S EENTRO = -0.03279813
eigenvalues EBANDS = -2577.84861375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20555618 eV
energy without entropy = -444.17275805 energy(sigma->0) = -444.19462347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8609084E-05 (-0.7869331E-07)
number of electron 325.9999810 magnetization
augmentation part 9.1472943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.53092042
-Hartree energ DENC = -37158.55469674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25264781
PAW double counting = 34839.72478360 -34170.15579899
entropy T*S EENTRO = -0.03264838
eigenvalues EBANDS = -2577.85264672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20556479 eV
energy without entropy = -444.17291641 energy(sigma->0) = -444.19468200
--------------------------------------------------------------------------------------------------------
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 -89.7290 2 -89.7552 3 -89.7264 4 -89.7284 5 -89.8486
6 -89.8672 7 -89.5881 8 -90.0691 9 -89.5882 10 -90.0633
11 -90.3516 12 -89.6946 13 -89.7331 14 -89.7059 15 -89.7795
16 -89.8405 17 -89.8276 18 -89.7037 19 -90.0622 20 -89.7149
21 -90.0715 22 -89.7227 23 -89.7682 24 -89.7269 25 -89.7296
26 -89.9685 27 -89.8580 28 -89.5594 29 -90.0738 30 -89.5886
31 -90.0616 32 -89.7023 33 -89.7313 34 -89.7019 35 -89.7727
36 -89.7817 37 -89.9290 38 -89.7223 39 -90.0581 40 -89.7315
41 -90.0691 42 -90.2745 43 -76.5420 44 -76.6669 45 -76.8565
46 -76.8591 47 -76.5972 48 -76.3964 49 -76.8567 50 -76.8582
51 -76.3613 52 -76.6300 53 -76.8496 54 -76.8563 55 -76.6462
56 -76.4702 57 -76.8601 58 -76.8521 59 -39.8568 60 -40.1624
61 -40.1942 62 -39.8197 63 -40.2247 64 -40.1928 65 -40.1648
66 -40.1107 67 -39.7909 68 -40.1702 69 -40.1912 70 -39.8089
71 -40.1919 72 -40.1606 73 -37.6933 74 -67.9705 75 -80.5705
76 -80.3625 77 -80.3594 78 -80.8430 79 -79.3385 80 -78.8525
E-fermi : -0.7585 XC(G=0): -5.5524 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1165 2.00000
2 -24.9024 2.00000
3 -24.4131 2.00000
4 -24.3388 2.00000
5 -22.9604 2.00000
6 -21.5948 2.00000
7 -21.5515 2.00000
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10 -21.0637 2.00000
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17 -20.6249 2.00000
18 -20.6114 2.00000
19 -20.6059 2.00000
20 -20.5638 2.00000
21 -20.5098 2.00000
22 -20.2943 2.00000
23 -15.9879 2.00000
24 -12.2331 2.00000
25 -11.5584 2.00000
26 -11.2361 2.00000
27 -11.1588 2.00000
28 -10.8179 2.00000
29 -10.8096 2.00000
30 -10.6079 2.00000
31 -10.4951 2.00000
32 -10.3134 2.00000
33 -10.2815 2.00000
34 -10.1890 2.00000
35 -10.1715 2.00000
36 -10.0887 2.00000
37 -10.0614 2.00000
38 -9.9506 2.00000
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40 -9.9061 2.00000
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50 -8.7534 2.00000
51 -8.7149 2.00000
52 -8.5805 2.00000
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55 -8.2093 2.00000
56 -8.0125 2.00000
57 -7.9401 2.00000
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62 -7.5164 2.00000
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66 -6.9526 2.00000
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70 -6.7883 2.00000
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73 -6.6562 2.00000
74 -6.6541 2.00000
75 -6.5792 2.00000
76 -6.5238 2.00000
77 -6.3934 2.00000
78 -6.2581 2.00000
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80 -6.1147 2.00000
81 -5.8850 2.00000
82 -5.7333 2.00000
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84 -5.6152 2.00000
85 -5.6032 2.00000
86 -5.5822 2.00000
87 -5.5145 2.00000
88 -5.5039 2.00000
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91 -5.3617 2.00000
92 -5.2307 2.00000
93 -5.2180 2.00000
94 -5.0644 2.00000
95 -5.0042 2.00000
96 -4.9348 2.00000
97 -4.8847 2.00000
98 -4.8799 2.00000
99 -4.8620 2.00000
100 -4.7982 2.00000
101 -4.7356 2.00000
102 -4.6520 2.00000
103 -4.6407 2.00000
104 -4.5862 2.00000
105 -4.5731 2.00000
106 -4.5652 2.00000
107 -4.5172 2.00000
108 -4.5099 2.00000
109 -4.4447 2.00000
110 -4.4102 2.00000
111 -4.3919 2.00000
112 -4.3629 2.00000
113 -4.3112 2.00000
114 -4.2902 2.00000
115 -4.2796 2.00000
116 -4.2485 2.00000
117 -4.1166 2.00000
118 -4.0766 2.00000
119 -3.9942 2.00000
120 -3.9882 2.00000
121 -3.9503 2.00000
122 -3.9447 2.00000
123 -3.8715 2.00000
124 -3.6384 2.00000
125 -3.6098 2.00000
126 -3.5947 2.00000
127 -3.5753 2.00000
128 -3.4867 2.00000
129 -3.4404 2.00000
130 -3.4161 2.00000
131 -3.3767 2.00000
132 -3.3579 2.00000
133 -3.3275 2.00000
134 -3.3236 2.00000
135 -3.1521 2.00000
136 -3.0623 2.00000
137 -3.0237 2.00000
138 -2.5323 2.00000
139 -2.5068 2.00000
140 -2.4312 2.00000
141 -2.3354 2.00000
142 -2.2822 2.00000
143 -2.2038 2.00000
144 -2.2013 2.00000
145 -2.1908 2.00000
146 -2.1669 2.00000
147 -2.1233 2.00000
148 -2.1174 2.00000
149 -2.0981 2.00000
150 -2.0423 2.00000
151 -1.9971 2.00000
152 -1.9435 2.00000
153 -1.9109 2.00000
154 -1.8405 2.00000
155 -1.8229 2.00000
156 -1.6954 2.00000
157 -1.6465 2.00000
158 -1.5992 2.00000
159 -1.5261 2.00000
160 -1.3284 2.00042
161 -1.0842 2.04352
162 -0.8552 1.72178
163 -0.7080 0.58743
164 -0.5339 -0.06727
165 0.4339 -0.00000
166 0.7519 -0.00000
167 0.7573 -0.00000
168 0.8283 -0.00000
169 0.8297 -0.00000
170 0.8364 -0.00000
171 1.0052 -0.00000
172 1.0306 -0.00000
173 1.0673 -0.00000
174 1.1189 -0.00000
175 1.1791 -0.00000
176 1.3298 -0.00000
177 1.3454 -0.00000
178 1.4906 -0.00000
179 1.6719 -0.00000
180 1.6995 -0.00000
181 1.8169 -0.00000
182 1.8209 -0.00000
183 2.1858 -0.00000
184 2.1987 -0.00000
185 2.2693 -0.00000
186 2.3456 -0.00000
187 2.3562 -0.00000
188 2.3971 -0.00000
189 2.5169 -0.00000
190 2.5644 -0.00000
191 2.5872 -0.00000
192 2.6130 -0.00000
193 2.6365 -0.00000
194 2.6739 -0.00000
195 2.6764 -0.00000
196 2.9302 -0.00000
197 2.9379 -0.00000
198 3.0061 -0.00000
199 3.0984 -0.00000
200 3.2704 -0.00000
201 3.2976 -0.00000
202 3.3072 -0.00000
203 3.3160 -0.00000
204 3.3293 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1154 2.00000
2 -24.9024 2.00000
3 -24.4125 2.00000
4 -24.3382 2.00000
5 -22.9600 2.00000
6 -21.4377 2.00000
7 -21.4360 2.00000
8 -21.4047 2.00000
9 -21.4028 2.00000
10 -21.2867 2.00000
11 -21.2616 2.00000
12 -20.7452 2.00000
13 -20.7436 2.00000
14 -20.7054 2.00000
15 -20.7028 2.00000
16 -20.6985 2.00000
17 -20.6958 2.00000
18 -20.6468 2.00000
19 -20.5876 2.00000
20 -20.5141 2.00000
21 -20.4655 2.00000
22 -20.4362 2.00000
23 -15.9873 2.00000
24 -11.7074 2.00000
25 -11.6973 2.00000
26 -11.0925 2.00000
27 -11.0639 2.00000
28 -10.8572 2.00000
29 -10.8121 2.00000
30 -10.7024 2.00000
31 -10.6882 2.00000
32 -10.6174 2.00000
33 -10.5020 2.00000
34 -10.4364 2.00000
35 -10.3819 2.00000
36 -10.2237 2.00000
37 -10.1777 2.00000
38 -10.1592 2.00000
39 -10.1114 2.00000
40 -9.6291 2.00000
41 -9.5997 2.00000
42 -9.5477 2.00000
43 -9.4734 2.00000
44 -9.4323 2.00000
45 -9.3407 2.00000
46 -9.2754 2.00000
47 -9.2726 2.00000
48 -9.2038 2.00000
49 -9.1558 2.00000
50 -8.5771 2.00000
51 -8.5445 2.00000
52 -8.5227 2.00000
53 -8.3284 2.00000
54 -8.3234 2.00000
55 -8.2439 2.00000
56 -8.1535 2.00000
57 -7.9313 2.00000
58 -7.8242 2.00000
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60 -7.4243 2.00000
61 -7.4151 2.00000
62 -7.3551 2.00000
63 -7.3369 2.00000
64 -7.2234 2.00000
65 -7.2134 2.00000
66 -6.9508 2.00000
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68 -6.7689 2.00000
69 -6.7412 2.00000
70 -6.6510 2.00000
71 -6.5748 2.00000
72 -6.5092 2.00000
73 -6.4938 2.00000
74 -6.3873 2.00000
75 -6.2423 2.00000
76 -5.9728 2.00000
77 -5.9052 2.00000
78 -5.8608 2.00000
79 -5.8214 2.00000
80 -5.7718 2.00000
81 -5.7373 2.00000
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83 -5.6180 2.00000
84 -5.5365 2.00000
85 -5.5198 2.00000
86 -5.4502 2.00000
87 -5.3973 2.00000
88 -5.3654 2.00000
89 -5.3355 2.00000
90 -5.3126 2.00000
91 -5.2678 2.00000
92 -5.2548 2.00000
93 -5.2159 2.00000
94 -5.1537 2.00000
95 -5.1031 2.00000
96 -5.0669 2.00000
97 -5.0176 2.00000
98 -4.8812 2.00000
99 -4.8688 2.00000
100 -4.8484 2.00000
101 -4.8278 2.00000
102 -4.7821 2.00000
103 -4.7723 2.00000
104 -4.7549 2.00000
105 -4.6930 2.00000
106 -4.6471 2.00000
107 -4.5614 2.00000
108 -4.5442 2.00000
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110 -4.4296 2.00000
111 -4.4209 2.00000
112 -4.3933 2.00000
113 -4.3534 2.00000
114 -4.3308 2.00000
115 -4.2290 2.00000
116 -4.2070 2.00000
117 -4.1789 2.00000
118 -4.1522 2.00000
119 -4.0870 2.00000
120 -4.0605 2.00000
121 -3.9532 2.00000
122 -3.9332 2.00000
123 -3.8479 2.00000
124 -3.8184 2.00000
125 -3.7781 2.00000
126 -3.7208 2.00000
127 -3.7050 2.00000
128 -3.6852 2.00000
129 -3.5633 2.00000
130 -3.5180 2.00000
131 -3.4434 2.00000
132 -3.3438 2.00000
133 -3.3045 2.00000
134 -3.2435 2.00000
135 -3.2117 2.00000
136 -3.1571 2.00000
137 -3.1331 2.00000
138 -3.1043 2.00000
139 -2.9742 2.00000
140 -2.9562 2.00000
141 -2.9444 2.00000
142 -2.9001 2.00000
143 -2.7785 2.00000
144 -2.7460 2.00000
145 -2.5754 2.00000
146 -2.4982 2.00000
147 -2.2773 2.00000
148 -2.2113 2.00000
149 -2.2073 2.00000
150 -2.0926 2.00000
151 -2.0909 2.00000
152 -2.0443 2.00000
153 -2.0314 2.00000
154 -1.9190 2.00000
155 -1.9154 2.00000
156 -1.9083 2.00000
157 -1.8049 2.00000
158 -1.7987 2.00000
159 -1.7458 2.00000
160 -1.7229 2.00000
161 -1.6384 2.00000
162 -1.5798 2.00000
163 -1.5418 2.00000
164 -0.7070 0.57966
165 0.4958 -0.00000
166 0.5050 -0.00000
167 0.9686 -0.00000
168 0.9706 -0.00000
169 1.6628 -0.00000
170 1.6912 -0.00000
171 1.7353 -0.00000
172 1.7390 -0.00000
173 1.7565 -0.00000
174 1.7738 -0.00000
175 1.9110 -0.00000
176 1.9209 -0.00000
177 2.1108 -0.00000
178 2.1233 -0.00000
179 2.3179 -0.00000
180 2.3220 -0.00000
181 2.3801 -0.00000
182 2.3948 -0.00000
183 2.4883 -0.00000
184 2.4969 -0.00000
185 2.5041 -0.00000
186 2.5181 -0.00000
187 2.5362 -0.00000
188 2.5450 -0.00000
189 2.7233 -0.00000
190 2.7283 -0.00000
191 2.7590 -0.00000
192 2.7716 -0.00000
193 2.9283 -0.00000
194 2.9572 -0.00000
195 3.4534 -0.00000
196 3.4633 -0.00000
197 3.5407 -0.00000
198 3.5506 -0.00000
199 3.6154 -0.00000
200 3.6213 -0.00000
201 3.6408 -0.00000
202 3.6456 -0.00000
203 3.7422 -0.00000
204 3.7558 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1159 2.00000
2 -24.9019 2.00000
3 -24.4128 2.00000
4 -24.3384 2.00000
5 -22.9600 2.00000
6 -21.5780 2.00000
7 -21.5692 2.00000
8 -21.4476 2.00000
9 -21.0638 2.00000
10 -21.0632 2.00000
11 -21.0612 2.00000
12 -21.0580 2.00000
13 -20.8728 2.00000
14 -20.8460 2.00000
15 -20.7145 2.00000
16 -20.6980 2.00000
17 -20.6114 2.00000
18 -20.6034 2.00000
19 -20.6028 2.00000
20 -20.5842 2.00000
21 -20.5045 2.00000
22 -20.2968 2.00000
23 -15.9878 2.00000
24 -11.9828 2.00000
25 -11.9543 2.00000
26 -11.3455 2.00000
27 -11.3096 2.00000
28 -10.7082 2.00000
29 -10.6544 2.00000
30 -10.3355 2.00000
31 -10.2472 2.00000
32 -10.2096 2.00000
33 -10.2062 2.00000
34 -10.1380 2.00000
35 -10.0727 2.00000
36 -10.0377 2.00000
37 -10.0213 2.00000
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51 -8.6648 2.00000
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55 -8.1531 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 28392.55947-33860.57032 27918.47619 139.53413 -132.91604 -95.64937
Hartree 32832.10873-27578.32907 31905.25076 118.48222 -135.29365 -66.96929
E(xc) -1327.75163 -1329.18557 -1327.22674 0.15168 -0.03760 -0.14843
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.5170351 -18.0014605 -20.1734815 0.0000630 -1.2598705 -1.1086870
in kB -3.4408840 -13.7127420 -15.3672947 0.0000480 -0.9597154 -0.8445503
external PRESSURE = -10.8403069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.654E+01 0.247E-04 -.561E-02 -.769E-03
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0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.570E+02 0.238E+02 0.209E+02 0.645E+01 0.345E-04 -.600E-02 0.106E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.599E+01 0.385E-04 -.558E-02 0.117E-03
0.428E+02 -.312E+03 0.444E+02 -.691E+02 0.311E+03 -.216E+02 0.263E+02 0.474E+00 -.228E+02 -.353E-03 0.123E-01 0.199E-02
-.465E+02 -.444E+03 -.249E+02 0.686E+02 0.466E+03 0.309E+02 -.221E+02 -.214E+02 -.603E+01 -.378E-03 0.106E-01 -.529E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.626E+01 0.914E-05 -.523E-02 0.532E-03
0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.651E+01 0.489E-05 -.564E-02 -.763E-03
-.455E+02 -.450E+03 0.599E+01 0.679E+02 0.471E+03 -.123E+02 -.224E+02 -.208E+02 0.631E+01 -.362E-03 0.930E-02 0.225E-03
-.633E+01 -.202E+03 -.101E+02 0.547E+01 0.197E+03 -.742E+01 0.829E+00 0.484E+01 0.175E+02 -.229E-03 0.119E-01 -.198E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 0.122E-04 -.598E-02 0.105E-03
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.605E+01 0.221E-04 -.560E-02 0.124E-03
0.398E+02 -.847E+02 0.311E+02 -.449E+02 0.856E+02 -.356E+02 0.508E+01 -.847E+00 0.449E+01 -.432E-04 0.153E-02 -.775E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.817E+00 -.467E+01 0.192E-04 -.886E-03 0.878E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 0.358E-04 -.964E-03 -.112E-03
0.422E+02 -.860E+02 -.290E+02 -.474E+02 0.871E+02 0.335E+02 0.516E+01 -.111E+01 -.443E+01 0.706E-04 0.154E-02 -.196E-04
0.511E+02 -.114E+03 -.654E+01 -.571E+02 0.119E+03 0.486E+01 0.608E+01 -.507E+01 0.172E+01 0.416E-04 0.189E-02 -.285E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 0.394E-04 -.982E-03 -.170E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 0.329E-04 -.905E-03 0.394E-04
-.312E+02 -.118E+03 0.258E+02 0.363E+02 0.124E+03 -.263E+02 -.521E+01 -.594E+01 0.461E+00 -.482E-04 0.222E-02 0.249E-03
0.378E+02 -.821E+02 0.290E+02 -.429E+02 0.830E+02 -.334E+02 0.514E+01 -.895E+00 0.439E+01 -.447E-04 0.163E-02 -.659E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.839E+00 -.468E+01 0.288E-04 -.892E-03 0.928E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.853E+00 0.471E+01 0.326E-04 -.966E-03 -.114E-03
0.350E+02 -.852E+02 -.332E+02 -.401E+02 0.862E+02 0.376E+02 0.507E+01 -.991E+00 -.443E+01 -.538E-04 0.155E-02 -.641E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.471E+01 0.407E-04 -.986E-03 -.168E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 0.300E-04 -.908E-03 0.348E-04
0.209E+02 -.129E+03 -.248E+02 -.213E+02 0.134E+03 0.250E+02 0.464E+00 -.536E+01 -.426E+00 0.142E-02 0.541E-02 -.192E-02
0.269E+02 -.476E+03 -.382E+02 -.280E+02 0.476E+03 0.393E+02 0.998E+00 -.389E+00 -.839E+00 0.247E-02 0.185E-01 -.373E-02
-.211E+03 -.756E+03 -.566E+02 0.252E+03 0.770E+03 0.488E+02 -.412E+02 -.144E+02 0.777E+01 -.327E-02 0.155E-01 -.451E-02
-.232E+02 -.754E+03 0.341E+03 0.305E+02 0.773E+03 -.384E+03 -.716E+01 -.194E+02 0.434E+02 0.447E-02 0.178E-01 0.667E-02
0.427E+02 -.786E+03 -.329E+03 -.512E+02 0.803E+03 0.373E+03 0.853E+01 -.166E+02 -.434E+02 -.546E-03 0.133E-01 -.530E-02
0.198E+03 -.742E+03 0.476E+02 -.238E+03 0.754E+03 -.415E+02 0.391E+02 -.120E+02 -.617E+01 0.191E-02 0.152E-01 0.129E-02
0.116E+03 -.840E+03 -.169E+03 -.119E+03 0.853E+03 0.175E+03 0.396E+01 -.134E+02 -.590E+01 0.178E-01 -.465E-02 -.251E-01
-.180E+03 -.731E+03 0.261E+03 0.186E+03 0.731E+03 -.269E+03 -.625E+01 0.873E+00 0.870E+01 -.142E-01 0.118E-01 0.216E-01
-----------------------------------------------------------------------------------------------
-.672E+02 0.132E+02 0.112E+02 0.568E-13 -.227E-11 0.114E-12 0.672E+02 -.133E+02 -.113E+02 0.113E-01 0.171E+00 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50160 7.77851 0.68331 -0.001008 0.020153 -0.003369
6.50553 9.75630 4.82099 -0.011592 -0.005062 -0.001229
0.75411 7.77632 2.09180 -0.001253 0.007301 0.008941
0.75634 9.70688 3.44598 -0.012156 0.005742 0.003456
6.55893 13.70279 4.73195 -0.011929 -0.033768 -0.004046
0.79251 13.61406 3.33401 0.021473 0.007710 0.001853
6.51668 11.62231 0.69998 -0.009720 -0.023646 0.008596
6.47636 5.80843 4.79154 0.000037 -0.000346 0.002386
0.76361 11.61321 2.09358 -0.001579 -0.025220 -0.002777
0.72808 5.78914 3.40285 0.000922 0.003558 0.000632
2.55048 16.64077 5.73121 -0.120157 0.091473 0.015037
6.50485 7.79267 6.11891 0.004220 0.006741 -0.002474
6.50809 9.72003 10.17698 0.005825 -0.000969 0.004326
0.75854 7.80758 7.51911 -0.002412 -0.000525 -0.000329
0.76240 9.79072 8.80276 -0.001660 -0.025914 0.004922
6.51734 13.61909 10.28060 0.011960 -0.003333 0.041593
0.77993 13.71908 8.93139 -0.008245 -0.045441 0.024350
6.51494 11.75193 6.09949 -0.007174 -0.004636 -0.013665
6.47597 5.78723 10.21546 0.003330 0.006284 0.000538
0.75998 11.78832 7.51458 -0.010172 -0.022006 0.010149
0.72959 5.81010 8.83083 0.001609 0.007866 -0.005306
2.66932 7.77681 0.68329 0.001387 0.002521 -0.002270
2.67230 9.76239 4.82004 0.011848 -0.034806 -0.030154
4.58498 7.77742 2.09128 0.002206 0.023550 0.014263
4.58989 9.71025 3.44509 0.013267 0.014519 -0.002137
2.71454 13.67484 4.70251 0.007388 -0.010619 0.020972
4.64737 13.63448 3.34482 -0.028757 0.017705 0.012924
2.68451 11.60476 0.72292 0.015428 -0.018186 0.014955
2.64439 5.80541 4.79024 0.003843 0.004649 -0.001675
4.60856 11.62497 2.09917 0.005576 -0.009340 0.014019
4.56033 5.79116 3.40332 0.001106 0.005505 -0.002165
2.67179 7.79437 6.11432 -0.003353 -0.006808 0.007027
2.67698 9.71771 10.18121 -0.003676 -0.005280 0.000701
4.58683 7.79874 7.51588 0.003448 -0.005920 -0.005388
4.59095 9.77240 8.80281 0.007157 -0.011660 0.010135
2.67786 13.58921 10.31413 0.025706 0.015329 0.027721
4.57872 13.65931 8.93563 0.033630 0.039676 -0.030661
2.67371 11.75129 6.10282 0.007475 -0.005116 -0.004318
2.64480 5.78631 10.21626 -0.001589 0.000146 0.002474
4.59321 11.75622 7.50336 0.017309 -0.016983 0.016652
4.56012 5.80676 8.82986 -0.001304 -0.002042 -0.000119
4.57160 16.68590 8.05323 0.033287 0.040316 0.089056
2.71418 15.01264 5.66344 0.076697 0.032544 -0.054407
0.85263 14.93655 2.29531 -0.010241 -0.016159 0.014136
2.56067 4.50594 5.86398 -0.000104 0.007318 0.004894
0.64237 4.47957 2.34110 0.004459 0.003514 0.000321
2.78024 14.91102 0.51010 0.006790 -0.011856 0.007566
0.98142 15.16832 8.16587 -0.250081 0.120912 -0.041297
2.55925 4.48042 0.44475 0.002843 -0.002592 0.001492
0.64510 4.52185 7.74371 0.001716 0.003867 -0.000740
6.54062 15.03332 5.70976 0.075355 0.130731 0.000267
4.70754 14.94581 2.29485 0.002436 -0.019570 0.019846
6.39073 4.51042 5.86679 0.003333 -0.002543 0.001950
4.47625 4.48281 2.34039 0.002533 -0.001665 0.000741
6.60300 14.93743 0.48594 0.007343 0.003779 -0.017444
4.55602 15.04889 8.05899 -0.036159 0.024726 -0.017457
6.39133 4.48125 0.44390 0.002860 0.002420 -0.000586
4.47590 4.51606 7.74610 0.001479 -0.003847 -0.001904
0.08838 15.02617 1.63969 -0.011022 0.017375 -0.002269
7.15114 4.42659 6.51889 0.001958 -0.001016 0.000789
1.40071 4.39056 1.68887 0.000910 0.000136 0.002141
2.01128 15.03743 1.15121 -0.007489 0.001455 0.006503
0.22286 15.75801 7.96772 0.095113 -0.080736 0.041690
7.14956 4.39304 1.09657 -0.000542 -0.000711 -0.001065
1.40642 4.43272 7.09318 0.001094 0.002234 0.002939
7.20655 15.75514 5.62793 -0.120509 -0.097478 -0.006601
3.93208 15.04167 1.65237 0.003485 0.008646 0.005836
3.32040 4.41922 6.51621 0.002384 0.005535 -0.000419
5.23431 4.39477 1.68764 -0.000004 -0.002041 0.001257
5.83684 15.04828 1.13726 -0.001262 0.002553 -0.004147
3.31751 4.39295 1.09732 0.001048 -0.001022 -0.000780
5.23665 4.43010 7.09450 0.003030 -0.000275 0.000575
3.36637 18.39578 7.05198 0.119363 -0.488261 -0.192972
3.45578 17.31907 6.96824 -0.098477 -0.112249 0.179684
6.11217 17.09551 7.79563 -0.092172 -0.058858 -0.019939
2.78332 17.22320 4.26271 0.166664 -0.074501 0.045939
4.29450 17.21610 9.53979 0.015850 -0.053143 -0.074005
0.96198 16.91782 5.93082 -0.074755 -0.014545 -0.016472
3.46881 19.87340 6.95606 0.239955 0.234543 -0.348619
4.44662 19.41049 5.56568 -0.137579 0.437659 0.216961
-----------------------------------------------------------------------------------
total drift: 0.017520 0.006168 -0.019684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2055647901 eV
energy without entropy= -444.1729164057 energy(sigma->0) = -444.19468200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.166 1.796
6 0.710 0.927 0.152 1.788
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.478 2.057
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.704
16 0.710 0.926 0.151 1.788
17 0.706 0.926 0.166 1.797
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.929 0.062 1.714
26 0.704 0.918 0.168 1.790
27 0.711 0.922 0.151 1.784
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.796
37 0.704 0.921 0.171 1.796
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.628 0.951 0.480 2.059
43 1.237 2.972 0.005 4.214
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.246 2.939 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.976 0.005 4.217
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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.137
74 0.962 2.256 0.007 3.225
75 1.472 3.752 0.005 5.229
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.499 3.573 0.003 5.075
80 1.503 3.546 0.002 5.051
--------------------------------------------------
tot 61.82 110.36 5.00 177.18
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 790.627
User time (sec): 788.700
System time (sec): 1.928
Elapsed time (sec): 790.864
Maximum memory used (kb): 1591572.
Average memory used (kb): N/A
Minor page faults: 182736
Major page faults: 0
Voluntary context switches: 9175