iterations/neb0_image03_iter70_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 23:51:30
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 2.33 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.331 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.541 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 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- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.230 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 0.444- 32 2.35 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 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
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 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.754- 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 0.593 0.528- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 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 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.438 0.726 0.650- 74 1.07
74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68
75 0.797 0.675 0.718- 42 1.61
76 0.367 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.457 0.787 0.637-
80 0.581 0.765 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)
0.848469800 0.307295250 0.063072970
0.848754900 0.385269150 0.444893590
0.098453810 0.307135650 0.193210320
0.098500750 0.383362190 0.318170720
0.856055450 0.540905970 0.436896480
0.103490040 0.537462440 0.307527240
0.850592570 0.458920420 0.064607320
0.845265630 0.229358910 0.442145180
0.099511600 0.458415850 0.193051730
0.095168390 0.228626890 0.314045910
0.331437420 0.657390110 0.528436490
0.849008830 0.307750380 0.564642350
0.849532720 0.383930650 0.939053250
0.099084770 0.308384190 0.693841560
0.099414240 0.386549930 0.812288860
0.851250160 0.537825490 0.949295110
0.102299860 0.541490930 0.825054030
0.849967240 0.463930970 0.562919610
0.845219010 0.228557080 0.942564260
0.099051920 0.465293420 0.693480550
0.095344350 0.229516320 0.814749860
0.348339120 0.307071240 0.063049750
0.348921070 0.385363280 0.444349870
0.598322410 0.307296970 0.193272560
0.599214020 0.383695750 0.317901610
0.353910420 0.540162720 0.434807050
0.606252060 0.538365770 0.308956630
0.350776190 0.457931390 0.067360730
0.345211540 0.229349820 0.442004490
0.602097140 0.459035780 0.193480770
0.595218740 0.228691540 0.314062600
0.348655390 0.307814840 0.564222110
0.349159980 0.383668010 0.939347040
0.598636010 0.307908170 0.693411090
0.599269320 0.385758690 0.812546270
0.351252460 0.536526160 0.952481260
0.598979520 0.539662590 0.824183000
0.348936840 0.463782220 0.563348270
0.345168460 0.228466960 0.942672100
0.599498020 0.464063570 0.692721830
0.595105890 0.229271850 0.814743980
0.597112610 0.658892740 0.743272840
0.353974870 0.593109540 0.522281770
0.110730830 0.589765880 0.211889190
0.334253860 0.178053550 0.541131190
0.083993940 0.176915280 0.216072760
0.363099100 0.588806800 0.047809540
0.124494450 0.598804720 0.754025810
0.334117470 0.176895880 0.041025370
0.084317480 0.178605920 0.714562400
0.853929650 0.593336240 0.527664330
0.614447000 0.590160900 0.212158720
0.834116590 0.178082570 0.541327870
0.584272740 0.176997290 0.216011380
0.861811410 0.590118570 0.044869930
0.593397870 0.594399890 0.743455160
0.834152220 0.176967940 0.040910270
0.584251650 0.178289410 0.714754310
0.011044040 0.593426010 0.151333190
0.933320910 0.174769310 0.601511380
0.182882790 0.173350120 0.155863930
0.262264880 0.593902480 0.106509650
0.026338940 0.622214600 0.736309530
0.933038480 0.173439280 0.101154610
0.183634630 0.175042560 0.654537160
0.937679510 0.622413370 0.517873130
0.513159850 0.594108480 0.152948350
0.433452250 0.174550320 0.601231750
0.683141100 0.173508960 0.155733840
0.761513890 0.594309470 0.104760860
0.433031410 0.173437480 0.101266610
0.683525350 0.174904060 0.654622080
0.438226040 0.725514650 0.650064380
0.447829510 0.683450310 0.644645410
0.797486160 0.674781860 0.717762480
0.367023960 0.679666900 0.392938780
0.560244560 0.679249490 0.880328330
0.124015320 0.667786500 0.546040040
0.456518720 0.786541520 0.637144000
0.581398430 0.764603970 0.513578650
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)
0.84846980 0.30729525 0.06307297
0.84875490 0.38526915 0.44489359
0.09845381 0.30713565 0.19321032
0.09850075 0.38336219 0.31817072
0.85605545 0.54090597 0.43689648
0.10349004 0.53746244 0.30752724
0.85059257 0.45892042 0.06460732
0.84526563 0.22935891 0.44214518
0.09951160 0.45841585 0.19305173
0.09516839 0.22862689 0.31404591
0.33143742 0.65739011 0.52843649
0.84900883 0.30775038 0.56464235
0.84953272 0.38393065 0.93905325
0.09908477 0.30838419 0.69384156
0.09941424 0.38654993 0.81228886
0.85125016 0.53782549 0.94929511
0.10229986 0.54149093 0.82505403
0.84996724 0.46393097 0.56291961
0.84521901 0.22855708 0.94256426
0.09905192 0.46529342 0.69348055
0.09534435 0.22951632 0.81474986
0.34833912 0.30707124 0.06304975
0.34892107 0.38536328 0.44434987
0.59832241 0.30729697 0.19327256
0.59921402 0.38369575 0.31790161
0.35391042 0.54016272 0.43480705
0.60625206 0.53836577 0.30895663
0.35077619 0.45793139 0.06736073
0.34521154 0.22934982 0.44200449
0.60209714 0.45903578 0.19348077
0.59521874 0.22869154 0.31406260
0.34865539 0.30781484 0.56422211
0.34915998 0.38366801 0.93934704
0.59863601 0.30790817 0.69341109
0.59926932 0.38575869 0.81254627
0.35125246 0.53652616 0.95248126
0.59897952 0.53966259 0.82418300
0.34893684 0.46378222 0.56334827
0.34516846 0.22846696 0.94267210
0.59949802 0.46406357 0.69272183
0.59510589 0.22927185 0.81474398
0.59711261 0.65889274 0.74327284
0.35397487 0.59310954 0.52228177
0.11073083 0.58976588 0.21188919
0.33425386 0.17805355 0.54113119
0.08399394 0.17691528 0.21607276
0.36309910 0.58880680 0.04780954
0.12449445 0.59880472 0.75402581
0.33411747 0.17689588 0.04102537
0.08431748 0.17860592 0.71456240
0.85392965 0.59333624 0.52766433
0.61444700 0.59016090 0.21215872
0.83411659 0.17808257 0.54132787
0.58427274 0.17699729 0.21601138
0.86181141 0.59011857 0.04486993
0.59339787 0.59439989 0.74345516
0.83415222 0.17696794 0.04091027
0.58425165 0.17828941 0.71475431
0.01104404 0.59342601 0.15133319
0.93332091 0.17476931 0.60151138
0.18288279 0.17335012 0.15586393
0.26226488 0.59390248 0.10650965
0.02633894 0.62221460 0.73630953
0.93303848 0.17343928 0.10115461
0.18363463 0.17504256 0.65453716
0.93767951 0.62241337 0.51787313
0.51315985 0.59410848 0.15294835
0.43345225 0.17455032 0.60123175
0.68314110 0.17350896 0.15573384
0.76151389 0.59430947 0.10476086
0.43303141 0.17343748 0.10126661
0.68352535 0.17490406 0.65462208
0.43822604 0.72551465 0.65006438
0.44782951 0.68345031 0.64464541
0.79748616 0.67478186 0.71776248
0.36702396 0.67966690 0.39293878
0.56024456 0.67924949 0.88032833
0.12401532 0.66778650 0.54604004
0.45651872 0.78654152 0.63714400
0.58139843 0.76460397 0.51357865
position of ions in cartesian coordinates (Angst):
6.50190892 7.78262096 0.68353817
6.50409367 9.75740355 4.82142751
0.75446139 7.77857890 2.09387047
0.75482110 9.70910750 3.44809882
6.56003852 13.69909278 4.73476075
0.79305453 13.61188125 3.33275266
6.51817592 11.62271034 0.70016632
6.47735505 5.80878963 4.79164227
0.76256734 11.60993150 2.09215179
0.72928489 5.79025034 3.40339718
2.53983809 16.64919340 5.72680364
6.50603957 7.79414767 6.11917595
6.51005419 9.72350443 10.17676422
0.75929650 7.81019967 7.51934138
0.76182126 9.78984084 8.80298557
6.52321510 13.62107592 10.28775792
0.78393406 13.71390759 8.94132504
6.51338396 11.74960853 6.10050617
6.47699780 5.78848232 10.21481395
0.75904477 11.78411421 7.51542903
0.73063329 5.81277622 8.82965607
2.66935751 7.77694764 0.68328653
2.67381705 9.75978750 4.81553507
4.58500446 7.78266452 2.09454498
4.59183696 9.71755530 3.44518240
2.71205094 13.68026908 4.71211705
4.64577016 13.63475916 3.34824333
2.68803302 11.59766197 0.73000574
2.64539055 5.80855941 4.79011758
4.61393059 11.62563197 2.09680141
4.56122073 5.79188768 3.40357805
2.67178112 7.79578020 6.11462170
2.67564784 9.71685275 10.17994810
4.58740761 7.79814390 7.51467627
4.59226073 9.76980173 8.80577519
2.69168273 13.58816883 10.32228706
4.59003996 13.66760269 8.93188546
2.67393790 11.74584126 6.10515167
2.64506043 5.78619992 10.21598264
4.59401328 11.75296679 7.50720658
4.56035595 5.80658473 8.82959234
4.57573364 16.68724931 8.05504102
2.71254483 15.02121083 5.66010333
0.84854142 14.93652863 2.29629824
2.56142075 4.50941982 5.86437940
0.64365396 4.48059176 2.34163668
2.78246471 14.91223878 0.51812442
0.95401342 15.16544810 8.17157375
2.56037558 4.48010044 0.44460260
0.64613328 4.52340925 7.74389852
6.54374830 15.02695228 5.71843554
4.70856881 14.94653299 2.29921921
6.39191884 4.51015478 5.86651087
4.47734043 4.48266877 2.34097149
6.60414702 14.94546093 0.48626710
4.54726722 15.05389049 8.05701687
6.39219188 4.48192544 0.44335523
4.47717882 4.51539326 7.74597829
0.08463158 15.02922581 1.64003713
7.15213147 4.42624250 6.51873522
1.40144911 4.39029981 1.68913793
2.00976200 15.04129299 1.15427277
0.20183793 15.75833140 7.97957782
7.14996718 4.39255789 1.09623881
1.40721053 4.43316288 7.09338938
7.18553185 15.76336549 5.61232576
3.93239525 15.04651019 1.65754104
3.32158794 4.42069631 6.51570480
5.23497856 4.39432262 1.68772811
5.83555709 15.05160050 1.13532068
3.31836300 4.39251231 1.09745258
5.23792311 4.42965520 7.09430968
3.35816997 18.37452913 7.04491670
3.43176232 17.30919924 6.98618992
6.11121619 17.08966034 7.77857861
2.81254131 17.21337984 4.25837972
4.29321009 17.20280843 9.54034700
0.95034180 16.91249446 5.91757788
3.49834860 19.92010784 6.90489519
4.45531431 19.36451307 5.56578536
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2361
Maximum index for augmentation-charges 4211 (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) : 0.2098188E+04 (-0.1159943E+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 = 22482.17711963
-Hartree energ DENC = -36665.40863620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01074575
eigenvalues EBANDS = -528.41359990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.18822872 eV
energy without entropy = 2098.17748297 energy(sigma->0) = 2098.18464680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236929E+04 (-0.2146185E+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 = 22482.17711963
-Hartree energ DENC = -36665.40863620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00428198
eigenvalues EBANDS = -2765.33663290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.74126805 eV
energy without entropy = -138.74555003 energy(sigma->0) = -138.74269538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3248133E+03 (-0.3192987E+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 = 22482.17711963
-Hartree energ DENC = -36665.40863620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03142863
eigenvalues EBANDS = -3090.11423906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.55458483 eV
energy without entropy = -463.52315620 energy(sigma->0) = -463.54410862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1310027E+02 (-0.1305460E+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 = 22482.17711963
-Hartree energ DENC = -36665.40863620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02959468
eigenvalues EBANDS = -3103.21633990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.65485172 eV
energy without entropy = -476.62525703 energy(sigma->0) = -476.64498682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4509866E+00 (-0.4507797E+00)
number of electron 325.9999908 magnetization
augmentation part 12.3331928 magnetization
Broyden mixing:
rms(total) = 0.43290E+01 rms(broyden)= 0.43260E+01
rms(prec ) = 0.45313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -36665.40863620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73524655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02955174
eigenvalues EBANDS = -3103.66736944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.10583831 eV
energy without entropy = -477.07628657 energy(sigma->0) = -477.09598773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2311651E+02 (-0.1487567E+02)
number of electron 325.9999957 magnetization
augmentation part 7.8898569 magnetization
Broyden mixing:
rms(total) = 0.41655E+01 rms(broyden)= 0.41634E+01
rms(prec ) = 0.45695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37056.44372996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89133987
PAW double counting = 19957.57845405 -19289.11604932
entropy T*S EENTRO = 0.01886858
eigenvalues EBANDS = -2709.97720265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.98932560 eV
energy without entropy = -454.00819418 energy(sigma->0) = -453.99561513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5098500E+00 (-0.8249809E+01)
number of electron 325.9999927 magnetization
augmentation part 9.6071742 magnetization
Broyden mixing:
rms(total) = 0.21864E+01 rms(broyden)= 0.21834E+01
rms(prec ) = 0.23244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7595
1.1597 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37090.47649590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42052990
PAW double counting = 23503.17880598 -22832.77583069
entropy T*S EENTRO = -0.02026658
eigenvalues EBANDS = -2675.86521210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.47947556 eV
energy without entropy = -453.45920898 energy(sigma->0) = -453.47272003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6645566E+01 (-0.9934936E+00)
number of electron 325.9999930 magnetization
augmentation part 9.6508611 magnetization
Broyden mixing:
rms(total) = 0.13567E+01 rms(broyden)= 0.13565E+01
rms(prec ) = 0.14928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
0.4007 0.9471 1.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37139.17472878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25262858
PAW double counting = 29046.75712667 -28377.31476215
entropy T*S EENTRO = -0.01558125
eigenvalues EBANDS = -2624.39758660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83390970 eV
energy without entropy = -446.81832844 energy(sigma->0) = -446.82871595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4260418E+00 (-0.2500819E+01)
number of electron 325.9999934 magnetization
augmentation part 8.8352442 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11816E+01
rms(prec ) = 0.12415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
1.9561 0.9644 0.3848 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37165.83000466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56111164
PAW double counting = 34762.19805498 -34093.90619467
entropy T*S EENTRO = 0.04934344
eigenvalues EBANDS = -2603.39125605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25995147 eV
energy without entropy = -447.30929492 energy(sigma->0) = -447.27639929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8104345E+00 (-0.3246535E+00)
number of electron 325.9999939 magnetization
augmentation part 8.7984504 magnetization
Broyden mixing:
rms(total) = 0.10896E+01 rms(broyden)= 0.10891E+01
rms(prec ) = 0.11473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
1.8722 0.9625 0.4015 0.5498 0.5498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37166.46216119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58382082
PAW double counting = 34862.56361833 -34194.01362170
entropy T*S EENTRO = 0.02673601
eigenvalues EBANDS = -2602.20690310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.44951699 eV
energy without entropy = -446.47625300 energy(sigma->0) = -446.45842899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9442627E+00 (-0.6288457E-01)
number of electron 325.9999934 magnetization
augmentation part 8.8665699 magnetization
Broyden mixing:
rms(total) = 0.89947E+00 rms(broyden)= 0.89916E+00
rms(prec ) = 0.95240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
1.4102 1.4102 1.4291 0.8642 0.4354 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37165.75495392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22748079
PAW double counting = 34416.11771510 -33747.15727187
entropy T*S EENTRO = 0.00772975
eigenvalues EBANDS = -2602.00494798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50525431 eV
energy without entropy = -445.51298406 energy(sigma->0) = -445.50783089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1253218E+00 (-0.4824373E+00)
number of electron 325.9999931 magnetization
augmentation part 9.6808781 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11795E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.2568 0.8612 0.8612 0.9918 0.9918 0.3897 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37173.79518556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43772554
PAW double counting = 33455.90172568 -32786.05700886
entropy T*S EENTRO = -0.01071464
eigenvalues EBANDS = -2593.91546850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37993250 eV
energy without entropy = -445.36921787 energy(sigma->0) = -445.37636096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9647739E+00 (-0.1303852E+00)
number of electron 325.9999939 magnetization
augmentation part 8.9642980 magnetization
Broyden mixing:
rms(total) = 0.53065E+00 rms(broyden)= 0.51415E+00
rms(prec ) = 0.56223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
2.3534 0.9807 0.9807 0.8213 0.8213 0.4230 0.4230 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37174.14566668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97455518
PAW double counting = 34681.04114091 -34011.53454945
entropy T*S EENTRO = 0.01564735
eigenvalues EBANDS = -2593.82527971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41515856 eV
energy without entropy = -444.43080591 energy(sigma->0) = -444.42037435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1724947E+00 (-0.2518650E-01)
number of electron 325.9999938 magnetization
augmentation part 9.0246745 magnetization
Broyden mixing:
rms(total) = 0.29898E+00 rms(broyden)= 0.29888E+00
rms(prec ) = 0.32701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
2.2997 1.2907 1.2907 0.9771 0.5909 0.5909 0.6018 0.3849 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37177.77059214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97563689
PAW double counting = 34691.28691064 -34021.74880725
entropy T*S EENTRO = -0.02558174
eigenvalues EBANDS = -2590.01922407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24266384 eV
energy without entropy = -444.21708210 energy(sigma->0) = -444.23413659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4419012E-01 (-0.5332360E-01)
number of electron 325.9999935 magnetization
augmentation part 9.2097191 magnetization
Broyden mixing:
rms(total) = 0.15175E+00 rms(broyden)= 0.14702E+00
rms(prec ) = 0.15901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
2.4551 1.6073 1.6073 1.0233 1.0233 0.7057 0.5709 0.5709 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37181.53310421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90950448
PAW double counting = 34641.33537043 -33971.71368698
entropy T*S EENTRO = -0.04595096
eigenvalues EBANDS = -2586.20960031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19847372 eV
energy without entropy = -444.15252276 energy(sigma->0) = -444.18315673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4208424E-01 (-0.4473424E-02)
number of electron 325.9999937 magnetization
augmentation part 9.0928576 magnetization
Broyden mixing:
rms(total) = 0.15952E+00 rms(broyden)= 0.15842E+00
rms(prec ) = 0.17371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.5558 1.5320 1.5320 1.1453 1.1453 0.7205 0.7205 0.5486 0.5486 0.3872
0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37186.81431323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19246691
PAW double counting = 34848.88839791 -34179.32953061
entropy T*S EENTRO = -0.01919319
eigenvalues EBANDS = -2581.21737958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24055795 eV
energy without entropy = -444.22136476 energy(sigma->0) = -444.23416022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1680154E-01 (-0.1734349E-02)
number of electron 325.9999936 magnetization
augmentation part 9.1852685 magnetization
Broyden mixing:
rms(total) = 0.87099E-01 rms(broyden)= 0.84948E-01
rms(prec ) = 0.94732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
2.3989 2.1285 1.2273 1.2273 1.1956 0.8682 0.6045 0.6045 0.5369 0.5369
0.3883 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37189.41156018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22104156
PAW double counting = 34840.07878148 -34170.48617509
entropy T*S EENTRO = -0.04483862
eigenvalues EBANDS = -2578.63999939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22375641 eV
energy without entropy = -444.17891779 energy(sigma->0) = -444.20881020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8587010E-02 (-0.4619449E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1818048 magnetization
Broyden mixing:
rms(total) = 0.67565E-01 rms(broyden)= 0.67540E-01
rms(prec ) = 0.75289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
2.5893 1.7776 1.7776 1.0623 1.0623 0.9317 0.9317 0.7061 0.7061 0.5562
0.5562 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37189.99413090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22078779
PAW double counting = 34825.06476678 -34155.46660627
entropy T*S EENTRO = -0.04164657
eigenvalues EBANDS = -2578.07450807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23234342 eV
energy without entropy = -444.19069685 energy(sigma->0) = -444.21846123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7142023E-03 (-0.4377952E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1291614 magnetization
Broyden mixing:
rms(total) = 0.58911E-01 rms(broyden)= 0.57765E-01
rms(prec ) = 0.63289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.4874 2.1698 2.1698 1.2632 1.2632 1.0305 1.0305 0.6725 0.6725 0.7562
0.5352 0.5352 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37190.59222579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28388032
PAW double counting = 34862.03393026 -34192.46129379
entropy T*S EENTRO = -0.02249835
eigenvalues EBANDS = -2577.53241569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23162922 eV
energy without entropy = -444.20913086 energy(sigma->0) = -444.22412977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2912198E-03 (-0.2256757E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1542652 magnetization
Broyden mixing:
rms(total) = 0.80867E-02 rms(broyden)= 0.72544E-02
rms(prec ) = 0.84405E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.8269 2.0553 1.4720 1.4720 1.1621 1.1621 1.1721 0.6849 0.6849 0.7423
0.7423 0.5389 0.5389 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37191.49400173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28502153
PAW double counting = 34848.96746316 -34179.39289686
entropy T*S EENTRO = -0.03097693
eigenvalues EBANDS = -2576.62552344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23192044 eV
energy without entropy = -444.20094351 energy(sigma->0) = -444.22159479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1745689E-02 (-0.3736302E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1530916 magnetization
Broyden mixing:
rms(total) = 0.58528E-02 rms(broyden)= 0.58492E-02
rms(prec ) = 0.67302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.9715 2.2264 1.3007 1.3007 1.3860 1.3860 1.1345 0.8833 0.8833 0.7998
0.6639 0.6639 0.3878 0.3878 0.5343 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37191.86969723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29540242
PAW double counting = 34854.50707105 -34184.93523217
entropy T*S EENTRO = -0.03004937
eigenvalues EBANDS = -2576.26015465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23366613 eV
energy without entropy = -444.20361675 energy(sigma->0) = -444.22364967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1015824E-02 (-0.2342414E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1559670 magnetization
Broyden mixing:
rms(total) = 0.64066E-02 rms(broyden)= 0.63589E-02
rms(prec ) = 0.74448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.9737 2.0194 2.0194 1.5139 1.5139 1.2971 1.2971 0.8173 0.8173 0.9005
0.7925 0.6667 0.6667 0.3878 0.3878 0.5351 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37192.48230927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30559189
PAW double counting = 34862.01480788 -34192.45108286
entropy T*S EENTRO = -0.03122946
eigenvalues EBANDS = -2575.64945397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23468195 eV
energy without entropy = -444.20345249 energy(sigma->0) = -444.22427213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1205192E-02 (-0.1645087E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1563791 magnetization
Broyden mixing:
rms(total) = 0.75382E-02 rms(broyden)= 0.75336E-02
rms(prec ) = 0.84706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.8447 2.8447 2.4453 1.3114 1.3114 1.2821 1.2821 1.2893 0.9071 0.9071
0.8144 0.8144 0.6675 0.6675 0.3878 0.3878 0.5349 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37193.05469087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31292193
PAW double counting = 34867.51900154 -34197.96332453
entropy T*S EENTRO = -0.03119806
eigenvalues EBANDS = -2575.07759099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23588714 eV
energy without entropy = -444.20468909 energy(sigma->0) = -444.22548779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8213372E-03 (-0.1249103E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1545671 magnetization
Broyden mixing:
rms(total) = 0.33367E-02 rms(broyden)= 0.33125E-02
rms(prec ) = 0.37440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
4.1526 2.5250 2.2672 1.5005 1.5005 1.2684 1.2684 1.4089 0.9510 0.9510
0.6666 0.6666 0.8248 0.8248 0.7858 0.3878 0.3878 0.5349 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37193.64825875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32175837
PAW double counting = 34872.13293974 -34202.58235095
entropy T*S EENTRO = -0.03051846
eigenvalues EBANDS = -2574.48927227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23670848 eV
energy without entropy = -444.20619002 energy(sigma->0) = -444.22653566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5175124E-03 (-0.8674078E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1518900 magnetization
Broyden mixing:
rms(total) = 0.38200E-02 rms(broyden)= 0.37640E-02
rms(prec ) = 0.40953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
4.4190 2.7126 1.9346 1.5634 1.2582 1.2582 1.4013 1.4013 1.1488 1.1488
0.8597 0.8597 0.6676 0.6676 0.7821 0.7821 0.3878 0.3878 0.5350 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.09016950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32889036
PAW double counting = 34877.91192695 -34208.36267479
entropy T*S EENTRO = -0.02965350
eigenvalues EBANDS = -2574.05453934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23722599 eV
energy without entropy = -444.20757249 energy(sigma->0) = -444.22734149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1475610E-03 (-0.1932672E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1542933 magnetization
Broyden mixing:
rms(total) = 0.29877E-02 rms(broyden)= 0.29524E-02
rms(prec ) = 0.32455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
4.7551 2.8057 2.4560 1.6149 1.6149 1.3023 1.3023 1.2152 1.2152 1.2088
0.8679 0.8679 0.9004 0.9004 0.8089 0.6671 0.6671 0.3878 0.3878 0.5350
0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.18672068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32617828
PAW double counting = 34876.41156951 -34206.86124796
entropy T*S EENTRO = -0.03058638
eigenvalues EBANDS = -2573.95556015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23737355 eV
energy without entropy = -444.20678718 energy(sigma->0) = -444.22717809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1006688E-03 (-0.1611444E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1529046 magnetization
Broyden mixing:
rms(total) = 0.11414E-02 rms(broyden)= 0.11131E-02
rms(prec ) = 0.11887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
5.7298 2.8363 2.1508 2.1508 1.5124 1.3297 1.3297 1.2226 1.2226 1.1421
0.9985 0.9985 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 0.8714 0.8714
0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.25528464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32606498
PAW double counting = 34876.20560904 -34206.65475579
entropy T*S EENTRO = -0.03004557
eigenvalues EBANDS = -2573.88805608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23747422 eV
energy without entropy = -444.20742865 energy(sigma->0) = -444.22745903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7508213E-04 (-0.5918786E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1532065 magnetization
Broyden mixing:
rms(total) = 0.59124E-03 rms(broyden)= 0.59103E-03
rms(prec ) = 0.62578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
6.3234 3.1150 2.2610 2.2610 1.5496 1.4088 1.4088 1.1938 1.1938 1.1168
1.1168 1.0176 1.0176 0.6671 0.6671 0.5350 0.5350 0.3878 0.3878 0.8570
0.8570 0.8096 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.30258261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32430817
PAW double counting = 34874.49943500 -34204.94679602
entropy T*S EENTRO = -0.03014627
eigenvalues EBANDS = -2573.84076140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23754930 eV
energy without entropy = -444.20740304 energy(sigma->0) = -444.22750055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3198160E-04 (-0.3049886E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1531142 magnetization
Broyden mixing:
rms(total) = 0.49421E-03 rms(broyden)= 0.49249E-03
rms(prec ) = 0.53809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
6.7207 3.2127 2.3788 2.3788 1.5786 1.5786 1.2449 1.2449 1.1709 1.1709
1.1795 1.1795 1.1786 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 0.8619
0.8619 0.8311 0.8311 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.32384932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32349524
PAW double counting = 34873.50147531 -34203.94802814
entropy T*S EENTRO = -0.03007823
eigenvalues EBANDS = -2573.81958998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23758129 eV
energy without entropy = -444.20750305 energy(sigma->0) = -444.22755521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2224342E-04 (-0.3212404E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1529712 magnetization
Broyden mixing:
rms(total) = 0.81766E-03 rms(broyden)= 0.81620E-03
rms(prec ) = 0.89477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
7.1254 2.8116 2.8116 2.7422 1.6550 1.6550 1.1928 1.1928 1.2791 1.2791
1.0480 1.0480 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 1.1177 0.9582
0.9582 0.8596 0.8596 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.33698992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32329306
PAW double counting = 34872.67278484 -34203.11901807
entropy T*S EENTRO = -0.03002281
eigenvalues EBANDS = -2573.80664446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23760353 eV
energy without entropy = -444.20758072 energy(sigma->0) = -444.22759593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9486641E-05 (-0.6330226E-07)
number of electron 325.9999936 magnetization
augmentation part 9.1529712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22482.17711963
-Hartree energ DENC = -37194.34212947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32306854
PAW double counting = 34872.35187663 -34202.79784258
entropy T*S EENTRO = -0.03001123
eigenvalues EBANDS = -2573.80156873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23761302 eV
energy without entropy = -444.20760178 energy(sigma->0) = -444.22760927
--------------------------------------------------------------------------------------------------------
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 -89.6826 2 -89.7126 3 -89.6787 4 -89.6869 5 -89.8091
6 -89.8310 7 -89.5533 8 -90.0269 9 -89.5519 10 -90.0187
11 -90.4307 12 -89.6531 13 -89.6932 14 -89.6648 15 -89.7339
16 -89.7995 17 -89.7852 18 -89.6604 19 -90.0213 20 -89.6691
21 -90.0290 22 -89.6760 23 -89.7282 24 -89.6810 25 -89.6842
26 -89.9335 27 -89.8152 28 -89.5214 29 -90.0293 30 -89.5457
31 -90.0206 32 -89.6619 33 -89.6890 34 -89.6605 35 -89.7319
36 -89.7490 37 -89.9050 38 -89.6806 39 -90.0155 40 -89.6928
41 -90.0265 42 -90.3536 43 -76.5321 44 -76.6356 45 -76.8144
46 -76.8189 47 -76.5690 48 -76.3491 49 -76.8162 50 -76.8179
51 -76.3423 52 -76.5911 53 -76.8102 54 -76.8187 55 -76.6327
56 -76.4891 57 -76.8218 58 -76.8112 59 -39.8222 60 -40.1244
61 -40.1563 62 -39.7917 63 -40.2482 64 -40.1564 65 -40.1261
66 -40.1414 67 -39.7499 68 -40.1305 69 -40.1538 70 -39.7949
71 -40.1534 72 -40.1206 73 -37.9430 74 -68.0926 75 -80.7048
76 -80.4496 77 -80.4590 78 -80.9414 79 -79.3864 80 -78.9777
E-fermi : -0.6996 XC(G=0): -5.5525 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2059 2.00000
2 -25.0305 2.00000
3 -24.5123 2.00000
4 -24.4690 2.00000
5 -23.0927 2.00000
6 -21.5539 2.00000
7 -21.5105 2.00000
8 -21.4202 2.00000
9 -21.0234 2.00000
10 -21.0233 2.00000
11 -21.0200 2.00000
12 -21.0172 2.00000
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14 -20.8247 2.00000
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16 -20.6949 2.00000
17 -20.6152 2.00000
18 -20.5897 2.00000
19 -20.5846 2.00000
20 -20.5362 2.00000
21 -20.5233 2.00000
22 -20.2638 2.00000
23 -16.1276 2.00000
24 -12.1963 2.00000
25 -11.5174 2.00000
26 -11.2006 2.00000
27 -11.1209 2.00000
28 -10.7844 2.00000
29 -10.7766 2.00000
30 -10.5680 2.00000
31 -10.4730 2.00000
32 -10.2876 2.00000
33 -10.2518 2.00000
34 -10.1580 2.00000
35 -10.1418 2.00000
36 -10.0605 2.00000
37 -10.0452 2.00000
38 -9.9141 2.00000
39 -9.8901 2.00000
40 -9.8722 2.00000
41 -9.5730 2.00000
42 -9.5339 2.00000
43 -9.4736 2.00000
44 -9.4617 2.00000
45 -9.3324 2.00000
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48 -9.0013 2.00000
49 -8.9147 2.00000
50 -8.7321 2.00000
51 -8.6859 2.00000
52 -8.5527 2.00000
53 -8.5106 2.00000
54 -8.3116 2.00000
55 -8.1925 2.00000
56 -8.0157 2.00000
57 -7.9485 2.00000
58 -7.8224 2.00000
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60 -7.6328 2.00000
61 -7.5223 2.00000
62 -7.4780 2.00000
63 -7.4218 2.00000
64 -7.4163 2.00000
65 -7.0105 2.00000
66 -6.9697 2.00000
67 -6.9266 2.00000
68 -6.9117 2.00000
69 -6.8370 2.00000
70 -6.8019 2.00000
71 -6.7429 2.00000
72 -6.7327 2.00000
73 -6.6558 2.00000
74 -6.6288 2.00000
75 -6.5811 2.00000
76 -6.5000 2.00000
77 -6.3731 2.00000
78 -6.2291 2.00000
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80 -6.0887 2.00000
81 -5.8943 2.00000
82 -5.7539 2.00000
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84 -5.6548 2.00000
85 -5.5764 2.00000
86 -5.5568 2.00000
87 -5.5427 2.00000
88 -5.5400 2.00000
89 -5.4895 2.00000
90 -5.4252 2.00000
91 -5.4067 2.00000
92 -5.2339 2.00000
93 -5.2182 2.00000
94 -5.0947 2.00000
95 -5.0272 2.00000
96 -4.9314 2.00000
97 -4.8651 2.00000
98 -4.8522 2.00000
99 -4.8393 2.00000
100 -4.8364 2.00000
101 -4.7385 2.00000
102 -4.6779 2.00000
103 -4.6283 2.00000
104 -4.5882 2.00000
105 -4.5517 2.00000
106 -4.5306 2.00000
107 -4.4871 2.00000
108 -4.4713 2.00000
109 -4.4397 2.00000
110 -4.4036 2.00000
111 -4.3908 2.00000
112 -4.3479 2.00000
113 -4.2883 2.00000
114 -4.2675 2.00000
115 -4.2501 2.00000
116 -4.2128 2.00000
117 -4.1017 2.00000
118 -4.0460 2.00000
119 -3.9669 2.00000
120 -3.9632 2.00000
121 -3.9250 2.00000
122 -3.9166 2.00000
123 -3.8336 2.00000
124 -3.6083 2.00000
125 -3.5805 2.00000
126 -3.5605 2.00000
127 -3.5452 2.00000
128 -3.5351 2.00000
129 -3.4525 2.00000
130 -3.3833 2.00000
131 -3.3648 2.00000
132 -3.3255 2.00000
133 -3.3176 2.00000
134 -3.2864 2.00000
135 -3.2493 2.00000
136 -3.0300 2.00000
137 -2.9891 2.00000
138 -2.4937 2.00000
139 -2.4680 2.00000
140 -2.3997 2.00000
141 -2.3393 2.00000
142 -2.2908 2.00000
143 -2.1689 2.00000
144 -2.1652 2.00000
145 -2.1544 2.00000
146 -2.1251 2.00000
147 -2.0824 2.00000
148 -2.0806 2.00000
149 -2.0528 2.00000
150 -2.0043 2.00000
151 -1.9658 2.00000
152 -1.9610 2.00000
153 -1.9082 2.00000
154 -1.8009 2.00000
155 -1.7822 2.00000
156 -1.7033 2.00000
157 -1.6349 2.00000
158 -1.5860 2.00000
159 -1.4857 2.00000
160 -1.2856 2.00027
161 -1.0301 2.04132
162 -0.8085 1.78701
163 -0.6456 0.56052
164 -0.4932 -0.05629
165 0.4710 -0.00000
166 0.7934 -0.00000
167 0.7975 -0.00000
168 0.8665 -0.00000
169 0.8681 -0.00000
170 0.8754 -0.00000
171 1.0483 -0.00000
172 1.0732 -0.00000
173 1.1090 -0.00000
174 1.1612 -0.00000
175 1.2175 -0.00000
176 1.3704 -0.00000
177 1.3855 -0.00000
178 1.5321 -0.00000
179 1.7202 -0.00000
180 1.7425 -0.00000
181 1.8625 -0.00000
182 1.8654 -0.00000
183 2.2261 -0.00000
184 2.2406 -0.00000
185 2.3064 -0.00000
186 2.3848 -0.00000
187 2.3927 -0.00000
188 2.4389 -0.00000
189 2.5613 -0.00000
190 2.6040 -0.00000
191 2.6261 -0.00000
192 2.6451 -0.00000
193 2.6744 -0.00000
194 2.7094 -0.00000
195 2.7154 -0.00000
196 2.9728 -0.00000
197 2.9779 -0.00000
198 3.0485 -0.00000
199 3.1478 -0.00000
200 3.3090 -0.00000
201 3.3372 -0.00000
202 3.3420 -0.00000
203 3.3604 -0.00000
204 3.3692 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2046 2.00000
2 -25.0307 2.00000
3 -24.5117 2.00000
4 -24.4685 2.00000
5 -23.0925 2.00000
6 -21.3971 2.00000
7 -21.3950 2.00000
8 -21.3639 2.00000
9 -21.3619 2.00000
10 -21.2633 2.00000
11 -21.2279 2.00000
12 -20.7084 2.00000
13 -20.7047 2.00000
14 -20.7034 2.00000
15 -20.6717 2.00000
16 -20.6646 2.00000
17 -20.6625 2.00000
18 -20.6561 2.00000
19 -20.5746 2.00000
20 -20.5377 2.00000
21 -20.4400 2.00000
22 -20.4056 2.00000
23 -16.1270 2.00000
24 -11.6680 2.00000
25 -11.6630 2.00000
26 -11.0520 2.00000
27 -11.0264 2.00000
28 -10.8255 2.00000
29 -10.7772 2.00000
30 -10.6648 2.00000
31 -10.6530 2.00000
32 -10.5933 2.00000
33 -10.4685 2.00000
34 -10.4064 2.00000
35 -10.3492 2.00000
36 -10.1999 2.00000
37 -10.1395 2.00000
38 -10.1223 2.00000
39 -10.0799 2.00000
40 -9.6224 2.00000
41 -9.5901 2.00000
42 -9.5166 2.00000
43 -9.4455 2.00000
44 -9.3981 2.00000
45 -9.3171 2.00000
46 -9.2367 2.00000
47 -9.2326 2.00000
48 -9.1851 2.00000
49 -9.1438 2.00000
50 -8.5728 2.00000
51 -8.5224 2.00000
52 -8.4919 2.00000
53 -8.2940 2.00000
54 -8.2901 2.00000
55 -8.2065 2.00000
56 -8.1218 2.00000
57 -7.9171 2.00000
58 -7.8621 2.00000
59 -7.6405 2.00000
60 -7.3851 2.00000
61 -7.3754 2.00000
62 -7.3278 2.00000
63 -7.3093 2.00000
64 -7.2114 2.00000
65 -7.1916 2.00000
66 -7.0410 2.00000
67 -6.9046 2.00000
68 -6.8304 2.00000
69 -6.7509 2.00000
70 -6.6973 2.00000
71 -6.5599 2.00000
72 -6.4769 2.00000
73 -6.4690 2.00000
74 -6.3551 2.00000
75 -6.2126 2.00000
76 -5.9640 2.00000
77 -5.8816 2.00000
78 -5.8444 2.00000
79 -5.7930 2.00000
80 -5.7517 2.00000
81 -5.7367 2.00000
82 -5.6901 2.00000
83 -5.6565 2.00000
84 -5.5816 2.00000
85 -5.5398 2.00000
86 -5.5248 2.00000
87 -5.4684 2.00000
88 -5.3937 2.00000
89 -5.2997 2.00000
90 -5.2826 2.00000
91 -5.2454 2.00000
92 -5.2181 2.00000
93 -5.1925 2.00000
94 -5.1672 2.00000
95 -5.1093 2.00000
96 -5.0381 2.00000
97 -5.0016 2.00000
98 -4.8638 2.00000
99 -4.8620 2.00000
100 -4.8326 2.00000
101 -4.8099 2.00000
102 -4.7982 2.00000
103 -4.7595 2.00000
104 -4.7379 2.00000
105 -4.7057 2.00000
106 -4.6886 2.00000
107 -4.5500 2.00000
108 -4.5304 2.00000
109 -4.5018 2.00000
110 -4.4226 2.00000
111 -4.4152 2.00000
112 -4.3642 2.00000
113 -4.3345 2.00000
114 -4.3172 2.00000
115 -4.2279 2.00000
116 -4.1835 2.00000
117 -4.1460 2.00000
118 -4.1247 2.00000
119 -4.0617 2.00000
120 -4.0283 2.00000
121 -3.9227 2.00000
122 -3.8945 2.00000
123 -3.8114 2.00000
124 -3.7884 2.00000
125 -3.7414 2.00000
126 -3.6867 2.00000
127 -3.6690 2.00000
128 -3.6518 2.00000
129 -3.5444 2.00000
130 -3.5240 2.00000
131 -3.4824 2.00000
132 -3.3681 2.00000
133 -3.2780 2.00000
134 -3.2374 2.00000
135 -3.1880 2.00000
136 -3.1713 2.00000
137 -3.0928 2.00000
138 -3.0894 2.00000
139 -2.9374 2.00000
140 -2.9187 2.00000
141 -2.9101 2.00000
142 -2.8624 2.00000
143 -2.7415 2.00000
144 -2.7071 2.00000
145 -2.5309 2.00000
146 -2.4597 2.00000
147 -2.3342 2.00000
148 -2.1708 2.00000
149 -2.1663 2.00000
150 -2.0553 2.00000
151 -2.0533 2.00000
152 -2.0048 2.00000
153 -1.9993 2.00000
154 -1.9584 2.00000
155 -1.8789 2.00000
156 -1.8754 2.00000
157 -1.7741 2.00000
158 -1.7637 2.00000
159 -1.7352 2.00000
160 -1.6829 2.00000
161 -1.6453 2.00000
162 -1.5464 2.00000
163 -1.5159 2.00000
164 -0.6449 0.55566
165 0.5372 -0.00000
166 0.5481 -0.00000
167 1.0107 -0.00000
168 1.0129 -0.00000
169 1.7111 -0.00000
170 1.7322 -0.00000
171 1.7747 -0.00000
172 1.7794 -0.00000
173 1.7961 -0.00000
174 1.8155 -0.00000
175 1.9492 -0.00000
176 1.9603 -0.00000
177 2.1523 -0.00000
178 2.1607 -0.00000
179 2.3614 -0.00000
180 2.3651 -0.00000
181 2.4155 -0.00000
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183 2.5283 -0.00000
184 2.5360 -0.00000
185 2.5453 -0.00000
186 2.5558 -0.00000
187 2.5730 -0.00000
188 2.5851 -0.00000
189 2.7635 -0.00000
190 2.7709 -0.00000
191 2.8007 -0.00000
192 2.8117 -0.00000
193 2.9659 -0.00000
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195 3.4976 -0.00000
196 3.5055 -0.00000
197 3.5806 -0.00000
198 3.5885 -0.00000
199 3.6591 -0.00000
200 3.6636 -0.00000
201 3.6830 -0.00000
202 3.6868 -0.00000
203 3.7791 -0.00000
204 3.7983 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2053 2.00000
2 -25.0300 2.00000
3 -24.5120 2.00000
4 -24.4687 2.00000
5 -23.0924 2.00000
6 -21.5373 2.00000
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8 -21.4198 2.00000
9 -21.0230 2.00000
10 -21.0228 2.00000
11 -21.0205 2.00000
12 -21.0173 2.00000
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14 -20.8246 2.00000
15 -20.7091 2.00000
16 -20.6997 2.00000
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19 -20.5628 2.00000
20 -20.5434 2.00000
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25 -11.9170 2.00000
26 -11.3044 2.00000
27 -11.2693 2.00000
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32 -10.1705 2.00000
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35 -10.0455 2.00000
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38 -9.9659 2.00000
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81 -5.9867 2.00000
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95 -5.2186 2.00000
96 -5.1842 2.00000
97 -5.1021 2.00000
98 -4.9688 2.00000
99 -4.9558 2.00000
100 -4.8838 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 28431.50710-33895.83366 27946.43812 127.82030 -123.79262 -104.63358
Hartree 32873.63645-27619.40596 31940.46442 113.00689 -128.49120 -69.36113
E(xc) -1327.83743 -1329.29188 -1327.28874 0.14436 -0.05279 -0.15332
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Kinetic 4562.91432 4551.25865 4504.94291 18.71344 -11.03395 11.48662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2762745 -17.5623804 -20.0982910 0.1496876 -1.2519073 -1.1979517
in kB -3.2574829 -13.3782696 -15.3100178 0.1140256 -0.9536494 -0.9125484
external PRESSURE = -10.6485901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.629E+01 -.575E-04 -.381E-02 0.495E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.655E+01 -.606E-04 -.430E-02 -.777E-03
-.454E+02 -.452E+03 0.626E+01 0.678E+02 0.473E+03 -.127E+02 -.223E+02 -.210E+02 0.642E+01 -.459E-03 0.622E-02 0.973E-04
-.386E+01 -.202E+03 -.101E+02 0.220E+01 0.197E+03 -.753E+01 0.167E+01 0.493E+01 0.176E+02 -.106E-03 0.863E-02 -.187E-02
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.648E+01 -.588E-04 -.469E-02 0.480E-04
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.674E-04 -.425E-02 0.227E-03
0.395E+02 -.850E+02 0.309E+02 -.446E+02 0.858E+02 -.354E+02 0.506E+01 -.866E+00 0.448E+01 -.710E-04 0.106E-02 -.755E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.420E-04 -.634E-03 0.451E-04
-.416E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.869E+00 0.471E+01 -.199E-04 -.718E-03 -.776E-04
0.425E+02 -.864E+02 -.286E+02 -.476E+02 0.875E+02 0.330E+02 0.519E+01 -.113E+01 -.440E+01 -.498E-04 0.109E-02 0.666E-04
0.505E+02 -.115E+03 -.690E+01 -.567E+02 0.120E+03 0.521E+01 0.614E+01 -.519E+01 0.171E+01 -.253E-03 0.149E-02 -.297E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.861E+00 -.471E+01 -.531E-04 -.737E-03 -.947E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.861E+00 0.465E+01 -.327E-04 -.654E-03 0.903E-04
-.300E+02 -.120E+03 0.280E+02 0.350E+02 0.126E+03 -.286E+02 -.510E+01 -.614E+01 0.660E+00 -.211E-03 0.141E-02 0.238E-03
0.377E+02 -.826E+02 0.290E+02 -.428E+02 0.835E+02 -.333E+02 0.513E+01 -.920E+00 0.437E+01 -.117E-03 0.116E-02 -.960E-04
-.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.853E+00 -.467E+01 -.900E-04 -.636E-03 0.505E-05
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.855E+00 0.471E+01 -.533E-04 -.719E-03 -.550E-04
0.353E+02 -.850E+02 -.331E+02 -.404E+02 0.859E+02 0.375E+02 0.509E+01 -.958E+00 -.442E+01 -.254E-03 0.109E-02 0.150E-03
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.849E+00 -.471E+01 -.360E-04 -.741E-03 -.805E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.618E-04 -.657E-03 0.111E-03
0.212E+02 -.135E+03 -.247E+02 -.215E+02 0.141E+03 0.249E+02 0.408E+00 -.586E+01 -.319E+00 0.110E-02 0.360E-02 -.142E-02
0.329E+02 -.478E+03 -.453E+02 -.348E+02 0.477E+03 0.473E+02 0.182E+01 0.127E+01 -.189E+01 0.201E-02 0.131E-01 -.279E-02
-.209E+03 -.757E+03 -.559E+02 0.250E+03 0.771E+03 0.474E+02 -.415E+02 -.140E+02 0.848E+01 -.257E-02 0.110E-01 -.337E-02
-.249E+02 -.753E+03 0.339E+03 0.336E+02 0.771E+03 -.383E+03 -.860E+01 -.186E+02 0.436E+02 0.347E-02 0.129E-01 0.492E-02
0.428E+02 -.788E+03 -.329E+03 -.518E+02 0.804E+03 0.373E+03 0.903E+01 -.161E+02 -.438E+02 -.104E-03 0.927E-02 -.472E-02
0.196E+03 -.743E+03 0.502E+02 -.235E+03 0.754E+03 -.441E+02 0.396E+02 -.112E+02 -.622E+01 0.160E-02 0.106E-01 0.104E-02
0.115E+03 -.839E+03 -.166E+03 -.120E+03 0.852E+03 0.172E+03 0.429E+01 -.127E+02 -.626E+01 0.133E-01 -.473E-02 -.179E-01
-.184E+03 -.725E+03 0.262E+03 0.191E+03 0.723E+03 -.271E+03 -.675E+01 0.157E+01 0.928E+01 -.105E-01 0.999E-02 0.159E-01
-----------------------------------------------------------------------------------------------
-.676E+02 0.638E+01 0.124E+02 -.568E-13 -.909E-12 -.341E-12 0.676E+02 -.647E+01 -.124E+02 0.684E-02 0.116E+00 -.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50191 7.78262 0.68354 -0.004166 -0.002722 0.019692
6.50409 9.75740 4.82143 -0.001400 -0.011897 0.006482
0.75446 7.77858 2.09387 -0.006203 0.000397 -0.012458
0.75482 9.70911 3.44810 -0.007306 -0.024440 -0.002629
6.56004 13.69909 4.73476 -0.028217 -0.026288 -0.038776
0.79305 13.61188 3.33275 0.018768 0.006433 0.042492
6.51818 11.62271 0.70017 -0.011292 -0.008517 0.008401
6.47736 5.80879 4.79164 0.000589 0.000739 0.000570
0.76257 11.60993 2.09215 0.026155 0.015501 0.018089
0.72928 5.79025 3.40340 -0.002030 0.005837 -0.002070
2.53984 16.64919 5.72680 -0.016382 -0.180523 0.034343
6.50604 7.79415 6.11918 -0.003851 -0.005060 -0.001455
6.51005 9.72350 10.17676 -0.008130 -0.035764 0.006453
0.75930 7.81020 7.51934 -0.006978 -0.019534 -0.015505
0.76182 9.78984 8.80299 0.005740 -0.013474 0.008246
6.52322 13.62108 10.28776 -0.007077 -0.009690 -0.024004
0.78393 13.71391 8.94133 0.000324 -0.002313 -0.008714
6.51338 11.74961 6.10051 0.002383 0.002618 0.011264
6.47700 5.78848 10.21481 0.000101 0.019676 0.010174
0.75904 11.78411 7.51543 0.001333 0.017681 0.021454
0.73063 5.81278 8.82966 -0.002842 -0.005399 0.008983
2.66936 7.77695 0.68329 0.006725 0.003564 0.019082
2.67382 9.75979 4.81554 0.004476 0.001389 -0.000403
4.58500 7.78266 2.09454 0.007203 0.001340 -0.015843
4.59184 9.71756 3.44518 0.014924 -0.025480 -0.001445
2.71205 13.68027 4.71212 0.023231 -0.153239 -0.109221
4.64577 13.63476 3.34824 -0.033336 0.001477 0.037958
2.68803 11.59766 0.73001 0.009218 0.030099 -0.040974
2.64539 5.80856 4.79012 0.001224 -0.007040 -0.000886
4.61393 11.62563 2.09680 -0.024079 0.022925 0.060622
4.56122 5.79189 3.40358 0.006172 0.016586 -0.006869
2.67178 7.79578 6.11462 0.004134 -0.006345 0.007604
2.67565 9.71685 10.17995 0.013074 -0.011235 0.014042
4.58741 7.79814 7.51468 0.007922 -0.000779 -0.001396
4.59226 9.76980 8.80578 -0.001840 -0.002854 0.002335
2.69168 13.58817 10.32229 -0.027215 0.018565 -0.041259
4.59004 13.66760 8.93189 -0.015663 -0.118342 0.085672
2.67394 11.74584 6.10515 0.007655 0.039010 -0.004935
2.64506 5.78620 10.21598 0.002896 0.004182 0.007680
4.59401 11.75297 7.50721 0.008734 0.027095 0.005535
4.56036 5.80658 8.82959 0.004781 -0.004082 0.004046
4.57573 16.68725 8.05504 -0.179505 -0.090109 -0.042903
2.71254 15.02121 5.66010 0.050086 0.122488 0.043623
0.84854 14.93653 2.29630 -0.000846 -0.002661 0.014465
2.56142 4.50942 5.86438 -0.002126 -0.004164 0.005214
0.64365 4.48059 2.34164 0.000952 -0.000805 0.000921
2.78246 14.91224 0.51812 0.016889 -0.011725 -0.007847
0.95401 15.16545 8.17157 -0.023491 0.013027 -0.006783
2.56038 4.48010 0.44460 -0.001336 -0.007014 -0.000543
0.64613 4.52341 7.74390 -0.002412 -0.001155 -0.003019
6.54375 15.02695 5.71844 -0.012880 0.046493 -0.013425
4.70857 14.94653 2.29922 0.007705 0.000780 0.004503
6.39192 4.51015 5.86651 0.001394 -0.002410 0.002114
4.47734 4.48267 2.34097 0.000885 0.006436 0.002606
6.60415 14.94546 0.48627 -0.009031 -0.000806 -0.002823
4.54727 15.05389 8.05702 0.009928 0.025396 -0.079388
6.39219 4.48193 0.44336 0.002911 0.006598 -0.004369
4.47718 4.51539 7.74598 -0.000340 -0.004497 -0.000284
0.08463 15.02923 1.64004 -0.006934 0.005719 0.006693
7.15213 4.42624 6.51874 0.003275 0.002403 0.001177
1.40145 4.39030 1.68914 0.004319 0.005373 0.002312
2.00976 15.04129 1.15427 -0.001413 -0.020648 0.003584
0.20184 15.75833 7.97958 -0.052952 -0.031277 0.017632
7.14997 4.39256 1.09624 0.001350 0.006037 -0.002605
1.40721 4.43316 7.09339 0.004390 0.008116 0.001187
7.18553 15.76337 5.61233 -0.042596 -0.048309 -0.000195
3.93240 15.04651 1.65754 0.004482 -0.006675 0.015768
3.32159 4.42070 6.51570 0.003304 0.009423 0.000829
5.23498 4.39432 1.68773 -0.000603 0.003772 0.004164
5.83556 15.05160 1.13532 0.007486 0.009261 0.010753
3.31836 4.39251 1.09745 0.000831 0.003636 -0.002948
5.23792 4.42966 7.09431 0.002630 0.002038 0.001777
3.35817 18.37453 7.04492 0.100199 -0.347545 -0.107755
3.43176 17.30920 6.98619 -0.035986 0.024538 0.109362
6.11122 17.08966 7.77858 -0.065365 0.022377 -0.001443
2.81254 17.21338 4.25838 0.078658 0.010291 0.095237
4.29321 17.20281 9.54035 0.067860 0.060945 0.045775
0.95034 16.91249 5.91758 -0.027638 0.090890 -0.066367
3.49835 19.92011 6.90490 0.199377 0.104965 -0.288631
4.45531 19.36451 5.56579 -0.073210 0.428701 0.129253
-----------------------------------------------------------------------------------
total drift: 0.024198 0.018867 -0.035318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2376130159 eV
energy without entropy= -444.2076017848 energy(sigma->0) = -444.22760927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.705 0.924 0.165 1.795
6 0.710 0.926 0.152 1.787
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.950 0.478 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.152 1.789
17 0.705 0.924 0.165 1.794
18 0.726 0.920 0.056 1.702
19 0.706 0.916 0.148 1.770
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.170 1.791
27 0.711 0.920 0.151 1.782
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.710 0.929 0.152 1.791
37 0.703 0.921 0.172 1.796
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.485 2.066
43 1.236 2.975 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.192
48 1.245 2.943 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.235 2.979 0.005 4.220
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.141
74 0.961 2.258 0.008 3.227
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.233
79 1.500 3.568 0.003 5.071
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 778.808
User time (sec): 776.893
System time (sec): 1.916
Elapsed time (sec): 779.017
Maximum memory used (kb): 1584208.
Average memory used (kb): N/A
Minor page faults: 178369
Major page faults: 0
Voluntary context switches: 10303