iterations/neb0_image07_iter19_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 12:19:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.660 0.521- 76 1.61 43 1.68 78 1.69 74 1.73 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.41
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.540 0.434- 43 1.66 6 2.36 27 2.36 38 2.39
27 0.607 0.541 0.311- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 75 1.60 77 1.60 56 1.64 74 1.72
43 0.348 0.594 0.521- 26 1.66 11 1.68
44 0.113 0.590 0.210- 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 0.046- 62 1.01 36 1.68
48 0.117 0.602 0.776- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.593 0.535- 66 0.98 5 1.65
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.080 0.626 0.710- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.529- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.750 0.649- 79 0.98
74 0.452 0.686 0.644- 42 1.72 11 1.73
75 0.797 0.679 0.720- 42 1.60
76 0.293 0.679 0.382- 11 1.61
77 0.545 0.681 0.878- 42 1.60
78 0.133 0.666 0.577- 11 1.69
79 0.435 0.788 0.662- 73 0.98
80 0.572 0.694 0.484- 11 2.02
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)
0.849110970 0.307686920 0.062747580
0.849714240 0.385267270 0.444509350
0.099028430 0.307438220 0.192506070
0.099124300 0.383477650 0.317551300
0.859013840 0.542274760 0.437650630
0.102845840 0.537590830 0.305993670
0.847308920 0.459004500 0.066370540
0.845464420 0.229772890 0.442122400
0.099292780 0.458565660 0.192130420
0.095256190 0.229020820 0.313845800
0.337749040 0.660159120 0.520742130
0.849643460 0.308043870 0.564946300
0.849331550 0.384410210 0.939144370
0.099310500 0.309101460 0.694327730
0.100209660 0.387519420 0.812785560
0.850838030 0.537247850 0.949628700
0.101463440 0.541710200 0.823685310
0.850971830 0.464253100 0.560847590
0.845498350 0.229013390 0.942548820
0.100380630 0.465521970 0.690557370
0.095613720 0.230128240 0.814959190
0.349133120 0.307696010 0.062873030
0.349772320 0.384748270 0.443559410
0.599190600 0.307884940 0.192453840
0.600274490 0.383960850 0.317839590
0.351657480 0.540105080 0.433671740
0.606915820 0.540600890 0.311329750
0.353082520 0.458853390 0.068227190
0.345230580 0.229461080 0.441955740
0.601530330 0.460586540 0.198186010
0.595411950 0.229389670 0.314009070
0.348752230 0.307725060 0.564832810
0.350710730 0.384497660 0.939694860
0.599138650 0.308430780 0.693357730
0.599935660 0.386521920 0.812097960
0.352167620 0.536997630 0.951683270
0.600057290 0.540352320 0.822586570
0.351064310 0.463277440 0.561829420
0.345597960 0.229019970 0.942680740
0.601122280 0.464776630 0.691111130
0.595474280 0.229762380 0.814802500
0.601489060 0.660220020 0.744905750
0.348097940 0.593915110 0.520959320
0.112574370 0.589594200 0.209874460
0.334444070 0.178001740 0.540587690
0.084157360 0.177289170 0.215975200
0.363234920 0.589274130 0.046463270
0.117117510 0.602066850 0.775844260
0.334373350 0.177484910 0.041062050
0.084558540 0.179475140 0.714115610
0.863887580 0.592562260 0.534680290
0.615261570 0.591021820 0.210613130
0.834223890 0.178412410 0.541000430
0.584572210 0.177734270 0.215905990
0.862197110 0.589903330 0.043652260
0.594103850 0.595666480 0.742775650
0.834446430 0.177483370 0.040932300
0.584338490 0.178922740 0.714474370
0.012894120 0.593933620 0.149850960
0.933424290 0.175169070 0.601217940
0.183175330 0.173781480 0.155835400
0.262984110 0.593832820 0.106387510
0.079622760 0.626390220 0.709647320
0.933429130 0.173944600 0.101112550
0.184067450 0.175769680 0.654284950
0.949415450 0.621228760 0.529425050
0.514595280 0.594770180 0.150720540
0.433478990 0.174672110 0.600874410
0.683549180 0.174163360 0.155739560
0.763337780 0.593950740 0.104894850
0.433421590 0.174030250 0.101198100
0.683689050 0.175480730 0.654417310
0.441474290 0.749744570 0.649047370
0.451910220 0.686325620 0.643719340
0.797281170 0.679215120 0.720161160
0.293178990 0.678747180 0.382493180
0.544545930 0.680781250 0.878415130
0.133416240 0.665976550 0.576640820
0.434918260 0.788025600 0.661617810
0.571764550 0.693615940 0.484344900
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)
0.84911097 0.30768692 0.06274758
0.84971424 0.38526727 0.44450935
0.09902843 0.30743822 0.19250607
0.09912430 0.38347765 0.31755130
0.85901384 0.54227476 0.43765063
0.10284584 0.53759083 0.30599367
0.84730892 0.45900450 0.06637054
0.84546442 0.22977289 0.44212240
0.09929278 0.45856566 0.19213042
0.09525619 0.22902082 0.31384580
0.33774904 0.66015912 0.52074213
0.84964346 0.30804387 0.56494630
0.84933155 0.38441021 0.93914437
0.09931050 0.30910146 0.69432773
0.10020966 0.38751942 0.81278556
0.85083803 0.53724785 0.94962870
0.10146344 0.54171020 0.82368531
0.85097183 0.46425310 0.56084759
0.84549835 0.22901339 0.94254882
0.10038063 0.46552197 0.69055737
0.09561372 0.23012824 0.81495919
0.34913312 0.30769601 0.06287303
0.34977232 0.38474827 0.44355941
0.59919060 0.30788494 0.19245384
0.60027449 0.38396085 0.31783959
0.35165748 0.54010508 0.43367174
0.60691582 0.54060089 0.31132975
0.35308252 0.45885339 0.06822719
0.34523058 0.22946108 0.44195574
0.60153033 0.46058654 0.19818601
0.59541195 0.22938967 0.31400907
0.34875223 0.30772506 0.56483281
0.35071073 0.38449766 0.93969486
0.59913865 0.30843078 0.69335773
0.59993566 0.38652192 0.81209796
0.35216762 0.53699763 0.95168327
0.60005729 0.54035232 0.82258657
0.35106431 0.46327744 0.56182942
0.34559796 0.22901997 0.94268074
0.60112228 0.46477663 0.69111113
0.59547428 0.22976238 0.81480250
0.60148906 0.66022002 0.74490575
0.34809794 0.59391511 0.52095932
0.11257437 0.58959420 0.20987446
0.33444407 0.17800174 0.54058769
0.08415736 0.17728917 0.21597520
0.36323492 0.58927413 0.04646327
0.11711751 0.60206685 0.77584426
0.33437335 0.17748491 0.04106205
0.08455854 0.17947514 0.71411561
0.86388758 0.59256226 0.53468029
0.61526157 0.59102182 0.21061313
0.83422389 0.17841241 0.54100043
0.58457221 0.17773427 0.21590599
0.86219711 0.58990333 0.04365226
0.59410385 0.59566648 0.74277565
0.83444643 0.17748337 0.04093230
0.58433849 0.17892274 0.71447437
0.01289412 0.59393362 0.14985096
0.93342429 0.17516907 0.60121794
0.18317533 0.17378148 0.15583540
0.26298411 0.59383282 0.10638751
0.07962276 0.62639022 0.70964732
0.93342913 0.17394460 0.10111255
0.18406745 0.17576968 0.65428495
0.94941545 0.62122876 0.52942505
0.51459528 0.59477018 0.15072054
0.43347899 0.17467211 0.60087441
0.68354918 0.17416336 0.15573956
0.76333778 0.59395074 0.10489485
0.43342159 0.17403025 0.10119810
0.68368905 0.17548073 0.65441731
0.44147429 0.74974457 0.64904737
0.45191022 0.68632562 0.64371934
0.79728117 0.67921512 0.72016116
0.29317899 0.67874718 0.38249318
0.54454593 0.68078125 0.87841513
0.13341624 0.66597655 0.57664082
0.43491826 0.78802560 0.66161781
0.57176455 0.69361594 0.48434490
position of ions in cartesian coordinates (Angst):
6.50682227 7.79254047 0.68001184
6.51144519 9.75735593 4.81726340
0.75886476 7.78624185 2.08623833
0.75959942 9.71203166 3.44138600
6.58270896 13.73375903 4.74293367
0.78811796 13.61513288 3.31613296
6.49301298 11.62483977 0.71927480
6.47887840 5.81927417 4.79139540
0.76089050 11.61372562 2.08216732
0.72995771 5.80022709 3.40122853
2.58820467 16.71932190 5.64341786
6.51090280 7.80158066 6.12246994
6.50851260 9.73564986 10.17775172
0.76102629 7.82836540 7.52461014
0.76791665 9.81439433 8.80836844
6.52005691 13.60644650 10.29137313
0.77752449 13.71946087 8.92649186
6.52108223 11.75776686 6.07805115
6.47913841 5.80003892 10.21464663
0.76922681 11.78990252 7.48374976
0.73269750 5.82827383 8.83192463
2.67544201 7.79277069 0.68137137
2.68034027 9.74421164 4.80696865
4.59165749 7.79755557 2.08567230
4.59996344 9.72426928 3.44451028
2.69478643 13.67880928 4.69981340
4.65085662 13.69136626 3.37396145
2.70570666 11.62101273 0.73939580
2.64553646 5.81137720 4.78958926
4.60958707 11.66490683 2.14779332
4.56270131 5.80956866 3.40299793
2.67252321 7.79350641 6.12124002
2.68753140 9.73786464 10.18371752
4.59125939 7.81137962 7.51409799
4.59736696 9.78913145 8.80091674
2.69869569 13.60010938 10.31363903
4.59829902 13.68507093 8.91458453
2.69024091 11.73305710 6.08869150
2.64835173 5.80020556 10.21607628
4.60646014 11.77102589 7.48975100
4.56317896 5.81900799 8.83022654
4.60927082 16.72086427 8.07273729
2.66750932 15.04161286 5.64577160
0.86266865 14.93218063 2.27446409
2.56287835 4.50810767 5.85848935
0.64490627 4.49006098 2.34057940
2.78350552 14.92407447 0.50353454
0.89748319 15.24806546 8.40802597
2.56233642 4.49501833 0.44500011
0.64798055 4.54542329 7.73905654
6.62005691 15.00735031 5.79446932
4.71481094 14.96833682 2.28246925
6.39274109 4.51850838 5.86296232
4.47963530 4.50133367 2.33982935
6.60710267 14.94000972 0.47307089
4.55267721 15.08596841 8.04965284
6.39444644 4.49497933 0.44359398
4.47784428 4.53143310 7.74294451
0.09880893 15.04208165 1.62397381
7.15292368 4.43636690 6.51555513
1.40369087 4.40122452 1.68882875
2.01527353 15.03952877 1.15294911
0.61015717 15.86408399 7.69063252
7.15296077 4.40535573 1.09578299
1.41052728 4.45157807 7.09065612
7.27546553 15.73336382 5.73751692
3.94339509 15.06326853 1.63339768
3.32179285 4.42378079 6.51183221
5.23810572 4.41089609 1.68779010
5.84953374 15.04251523 1.13677276
3.32135299 4.40752492 1.09671012
5.23917756 4.44426006 7.09209054
3.38306163 18.98818093 7.03389510
3.46303321 17.38201992 6.97615385
6.10964533 17.20193797 7.80457373
2.24665992 17.19008683 4.14517804
4.17290992 17.24160209 9.51961315
1.02238199 16.86665530 6.24920649
3.33282212 19.95769395 7.17012423
4.38148892 17.56665602 5.24897161
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2353
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099667E+04 (-0.1160097E+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 = 23596.55351071
-Hartree energ DENC = -37777.70017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93241341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01859499
eigenvalues EBANDS = -529.22447932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.66721395 eV
energy without entropy = 2099.64861896 energy(sigma->0) = 2099.66101562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237986E+04 (-0.2150252E+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 = 23596.55351071
-Hartree energ DENC = -37777.70017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93241341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00101259
eigenvalues EBANDS = -2767.19263193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.31852106 eV
energy without entropy = -138.31953365 energy(sigma->0) = -138.31885859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3259746E+03 (-0.3213458E+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 = 23596.55351071
-Hartree energ DENC = -37777.70017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93241341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067657
eigenvalues EBANDS = -3093.13555474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.29313303 eV
energy without entropy = -464.26245646 energy(sigma->0) = -464.28290751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1297186E+02 (-0.1292300E+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 = 23596.55351071
-Hartree energ DENC = -37777.70017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93241341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03105306
eigenvalues EBANDS = -3106.10703639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26499117 eV
energy without entropy = -477.23393811 energy(sigma->0) = -477.25464015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4681954E+00 (-0.4679042E+00)
number of electron 325.9999811 magnetization
augmentation part 12.2317616 magnetization
Broyden mixing:
rms(total) = 0.42739E+01 rms(broyden)= 0.42706E+01
rms(prec ) = 0.44676E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -37777.70017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93241341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03108644
eigenvalues EBANDS = -3106.57519838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.73318654 eV
energy without entropy = -477.70210010 energy(sigma->0) = -477.72282440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2958378E+02 (-0.1477676E+02)
number of electron 325.9999851 magnetization
augmentation part 9.3393857 magnetization
Broyden mixing:
rms(total) = 0.27067E+01 rms(broyden)= 0.27041E+01
rms(prec ) = 0.27594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38183.97807520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37741479
PAW double counting = 19857.99800848 -19189.10311894
entropy T*S EENTRO = 0.03679380
eigenvalues EBANDS = -2690.91581110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.14940326 eV
energy without entropy = -448.18619706 energy(sigma->0) = -448.16166786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2565333E+01 (-0.2438574E+01)
number of electron 325.9999849 magnetization
augmentation part 8.9633199 magnetization
Broyden mixing:
rms(total) = 0.12220E+01 rms(broyden)= 0.12214E+01
rms(prec ) = 0.12512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38224.64041474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99412371
PAW double counting = 26698.29139455 -26029.13674587
entropy T*S EENTRO = -0.06813860
eigenvalues EBANDS = -2651.45967467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58407070 eV
energy without entropy = -445.51593209 energy(sigma->0) = -445.56135783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8954642E-02 (-0.6653340E+00)
number of electron 325.9999857 magnetization
augmentation part 9.0090447 magnetization
Broyden mixing:
rms(total) = 0.75832E+00 rms(broyden)= 0.75659E+00
rms(prec ) = 0.80661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
1.4672 1.1789 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38232.28107652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.23439562
PAW double counting = 30708.14710172 -30038.58735977
entropy T*S EENTRO = 0.01310718
eigenvalues EBANDS = -2646.55457848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59302534 eV
energy without entropy = -445.60613252 energy(sigma->0) = -445.59739440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5210870E+00 (-0.1255865E+01)
number of electron 325.9999837 magnetization
augmentation part 9.5271831 magnetization
Broyden mixing:
rms(total) = 0.84341E+00 rms(broyden)= 0.83706E+00
rms(prec ) = 0.95446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.2837 0.9434 0.9434 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38253.14034163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86022712
PAW double counting = 32610.60490670 -31940.86046905
entropy T*S EENTRO = -0.02669134
eigenvalues EBANDS = -2627.98712905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11411234 eV
energy without entropy = -446.08742100 energy(sigma->0) = -446.10521523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.9109396E+00 (-0.1359590E+00)
number of electron 325.9999855 magnetization
augmentation part 9.1071476 magnetization
Broyden mixing:
rms(total) = 0.42607E+00 rms(broyden)= 0.41714E+00
rms(prec ) = 0.47480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
2.4022 1.0248 1.0248 0.8589 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38285.10128544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83487504
PAW double counting = 34636.83115714 -33967.39349448
entropy T*S EENTRO = 0.01219946
eigenvalues EBANDS = -2597.82200937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20317273 eV
energy without entropy = -445.21537219 energy(sigma->0) = -445.20723921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1537928E+00 (-0.1587811E+00)
number of electron 325.9999850 magnetization
augmentation part 9.1787171 magnetization
Broyden mixing:
rms(total) = 0.87748E-01 rms(broyden)= 0.85211E-01
rms(prec ) = 0.94724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.3970 1.2090 0.9447 0.9447 0.6105 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38294.35535131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42906353
PAW double counting = 34876.15743578 -34206.72815278
entropy T*S EENTRO = -0.05285920
eigenvalues EBANDS = -2588.93490089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04937996 eV
energy without entropy = -444.99652076 energy(sigma->0) = -445.03176022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8721930E-02 (-0.1028072E-01)
number of electron 325.9999851 magnetization
augmentation part 9.1712544 magnetization
Broyden mixing:
rms(total) = 0.72527E-01 rms(broyden)= 0.72496E-01
rms(prec ) = 0.76823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.3786 1.6257 0.8943 0.8943 0.6680 0.6680 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.86690970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42855934
PAW double counting = 34791.39720261 -34121.88385118
entropy T*S EENTRO = -0.04157539
eigenvalues EBANDS = -2590.52691247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05810189 eV
energy without entropy = -445.01652650 energy(sigma->0) = -445.04424342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5586729E-02 (-0.2959657E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2023292 magnetization
Broyden mixing:
rms(total) = 0.79233E-01 rms(broyden)= 0.78747E-01
rms(prec ) = 0.89554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.5580 2.5580 0.9289 0.9289 0.7287 0.7516 0.7516 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38293.22651945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45920246
PAW double counting = 34687.80134422 -34018.24414794
entropy T*S EENTRO = -0.05797949
eigenvalues EBANDS = -2590.23097333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06368862 eV
energy without entropy = -445.00570912 energy(sigma->0) = -445.04436212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.5937120E-02 (-0.2397734E-02)
number of electron 325.9999852 magnetization
augmentation part 9.1579359 magnetization
Broyden mixing:
rms(total) = 0.88926E-01 rms(broyden)= 0.87965E-01
rms(prec ) = 0.99908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.5737 2.5737 0.9170 0.9170 0.3027 0.7585 0.7585 0.6995 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.56511603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49824460
PAW double counting = 34520.66683656 -33851.05707111
entropy T*S EENTRO = -0.02858522
eigenvalues EBANDS = -2591.01931946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06962574 eV
energy without entropy = -445.04104052 energy(sigma->0) = -445.06009733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.4976650E-02 (-0.8808427E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1954931 magnetization
Broyden mixing:
rms(total) = 0.19980E-01 rms(broyden)= 0.18612E-01
rms(prec ) = 0.23080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.8332 2.5513 1.0997 0.8711 0.8711 0.9124 0.9124 0.3027 0.6089 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38293.13250319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51435114
PAW double counting = 34515.74727605 -33846.12268064
entropy T*S EENTRO = -0.04947248
eigenvalues EBANDS = -2590.45700487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06464909 eV
energy without entropy = -445.01517660 energy(sigma->0) = -445.04815826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2960484E-02 (-0.2049502E-03)
number of electron 325.9999851 magnetization
augmentation part 9.1832262 magnetization
Broyden mixing:
rms(total) = 0.26077E-01 rms(broyden)= 0.25921E-01
rms(prec ) = 0.29828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.9711 2.4626 1.6800 0.9325 0.9325 0.8967 0.8967 0.7009 0.7009 0.3026
0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38293.09198004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53638396
PAW double counting = 34499.09195957 -33829.46464611
entropy T*S EENTRO = -0.04104256
eigenvalues EBANDS = -2590.53366932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06760957 eV
energy without entropy = -445.02656701 energy(sigma->0) = -445.05392872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1902478E-02 (-0.1146038E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1892260 magnetization
Broyden mixing:
rms(total) = 0.65048E-02 rms(broyden)= 0.63666E-02
rms(prec ) = 0.81735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.7826 2.3342 2.3342 0.9372 0.9372 0.9641 0.9641 0.7962 0.7962 0.7470
0.3026 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38293.22201059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55976317
PAW double counting = 34501.02499399 -33831.40282333
entropy T*S EENTRO = -0.04489811
eigenvalues EBANDS = -2590.41992210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06951205 eV
energy without entropy = -445.02461394 energy(sigma->0) = -445.05454601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1616354E-02 (-0.4542786E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1915753 magnetization
Broyden mixing:
rms(total) = 0.46646E-02 rms(broyden)= 0.45937E-02
rms(prec ) = 0.60496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.9844 2.2581 1.7812 1.7812 1.0715 0.9226 0.9226 0.8382 0.8382 0.3026
0.6933 0.6933 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38293.13634066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56375418
PAW double counting = 34505.79635308 -33836.17906771
entropy T*S EENTRO = -0.04604695
eigenvalues EBANDS = -2590.50516525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07112840 eV
energy without entropy = -445.02508145 energy(sigma->0) = -445.05577942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1512236E-02 (-0.4342271E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1911313 magnetization
Broyden mixing:
rms(total) = 0.31904E-02 rms(broyden)= 0.31863E-02
rms(prec ) = 0.40618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
3.3746 2.4141 2.4141 1.3043 0.3026 0.9142 0.9142 0.9713 0.8914 0.8914
0.7935 0.7935 0.7347 0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.87463908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56272771
PAW double counting = 34502.29627638 -33832.67900481
entropy T*S EENTRO = -0.04545785
eigenvalues EBANDS = -2590.76792790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07264064 eV
energy without entropy = -445.02718279 energy(sigma->0) = -445.05748802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1140334E-02 (-0.1890200E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1908886 magnetization
Broyden mixing:
rms(total) = 0.26941E-02 rms(broyden)= 0.26898E-02
rms(prec ) = 0.32037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
3.9058 2.4610 2.2321 1.5719 1.2105 1.2105 0.3026 0.8879 0.8879 0.9136
0.9136 0.7263 0.7263 0.7028 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.75761305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56638154
PAW double counting = 34500.60742748 -33830.99104998
entropy T*S EENTRO = -0.04520076
eigenvalues EBANDS = -2590.88911111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07378097 eV
energy without entropy = -445.02858021 energy(sigma->0) = -445.05871405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7288928E-03 (-0.2533049E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1937396 magnetization
Broyden mixing:
rms(total) = 0.77778E-02 rms(broyden)= 0.77350E-02
rms(prec ) = 0.88465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
5.0062 2.9228 2.5146 1.6748 1.1196 1.1196 0.3026 0.8993 0.8993 0.9206
0.9206 0.8201 0.8201 0.7114 0.7114 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.60468457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56420035
PAW double counting = 34499.97458564 -33830.35612457
entropy T*S EENTRO = -0.04683098
eigenvalues EBANDS = -2591.04104066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07450986 eV
energy without entropy = -445.02767889 energy(sigma->0) = -445.05889954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4633225E-03 (-0.8419584E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1912013 magnetization
Broyden mixing:
rms(total) = 0.15375E-02 rms(broyden)= 0.14347E-02
rms(prec ) = 0.15596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
6.1385 2.8849 2.4503 1.9587 1.0015 1.0015 1.1995 0.3026 0.9253 0.9253
1.0389 0.8253 0.8253 0.7220 0.7220 0.5191 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.44838323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56547671
PAW double counting = 34507.97989636 -33838.36388253
entropy T*S EENTRO = -0.04545577
eigenvalues EBANDS = -2591.19800965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07497319 eV
energy without entropy = -445.02951742 energy(sigma->0) = -445.05982126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1334699E-03 (-0.6026920E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1912570 magnetization
Broyden mixing:
rms(total) = 0.10155E-02 rms(broyden)= 0.10134E-02
rms(prec ) = 0.11512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
6.5004 2.9399 2.3073 2.1670 1.2984 0.9817 0.9817 0.3026 0.9034 0.9034
1.0000 0.7392 0.7392 0.8479 0.8479 0.5189 0.7596 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.36152658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56352437
PAW double counting = 34506.67999426 -33837.06366399
entropy T*S EENTRO = -0.04556518
eigenvalues EBANDS = -2591.28325445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07510666 eV
energy without entropy = -445.02954148 energy(sigma->0) = -445.05991826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6671125E-04 (-0.7701849E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1909255 magnetization
Broyden mixing:
rms(total) = 0.96204E-03 rms(broyden)= 0.95012E-03
rms(prec ) = 0.10708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
7.1181 2.9575 2.3753 2.1181 2.1181 0.9432 0.9432 1.0670 1.0670 0.9518
0.9518 0.3026 0.8342 0.8342 0.7863 0.7863 0.5188 0.7001 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.28873345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56186343
PAW double counting = 34505.85271444 -33836.23581568
entropy T*S EENTRO = -0.04528171
eigenvalues EBANDS = -2591.35530531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07517337 eV
energy without entropy = -445.02989166 energy(sigma->0) = -445.06007946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7631246E-04 (-0.7070732E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1910612 magnetization
Broyden mixing:
rms(total) = 0.87208E-03 rms(broyden)= 0.87125E-03
rms(prec ) = 0.99174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
7.3304 2.9492 2.3718 2.3718 2.3772 0.9403 0.9403 0.3026 1.0896 1.0896
0.9416 0.9416 0.7798 0.7798 0.8761 0.8761 0.7872 0.7872 0.6872 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.19556731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56033924
PAW double counting = 34505.49506430 -33835.87748797
entropy T*S EENTRO = -0.04526956
eigenvalues EBANDS = -2591.44771328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07524968 eV
energy without entropy = -445.02998012 energy(sigma->0) = -445.06015983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2869161E-04 (-0.2852842E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1913477 magnetization
Broyden mixing:
rms(total) = 0.30776E-03 rms(broyden)= 0.29589E-03
rms(prec ) = 0.33268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
7.4905 3.0150 2.4364 2.4364 2.1934 1.4835 0.9382 0.9382 1.1388 1.1388
0.9706 0.9706 0.3026 0.8035 0.8035 0.5188 0.7919 0.7919 0.7873 0.7660
0.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.15895506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56029399
PAW double counting = 34505.50458973 -33835.88696854
entropy T*S EENTRO = -0.04545516
eigenvalues EBANDS = -2591.48416825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07527837 eV
energy without entropy = -445.02982321 energy(sigma->0) = -445.06012665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1714841E-04 (-0.1621161E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1912979 magnetization
Broyden mixing:
rms(total) = 0.29625E-03 rms(broyden)= 0.29581E-03
rms(prec ) = 0.32517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
7.6821 3.2208 2.6618 2.1713 2.1713 2.0517 0.9464 0.9464 1.0671 1.0671
0.3026 0.9247 0.9247 0.7827 0.7827 0.9072 0.9072 0.5188 0.8223 0.8223
0.7600 0.7099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.13144256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56035905
PAW double counting = 34505.79912624 -33836.18161051
entropy T*S EENTRO = -0.04545528
eigenvalues EBANDS = -2591.51165737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07529552 eV
energy without entropy = -445.02984024 energy(sigma->0) = -445.06014376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9999527E-05 (-0.5323078E-07)
number of electron 325.9999850 magnetization
augmentation part 9.1912979 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23596.55351071
-Hartree energ DENC = -38292.10791781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56021495
PAW double counting = 34505.84510061 -33836.22764120
entropy T*S EENTRO = -0.04545085
eigenvalues EBANDS = -2591.53499614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07530552 eV
energy without entropy = -445.02985467 energy(sigma->0) = -445.06015524
--------------------------------------------------------------------------------------------------------
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 -89.7371 2 -89.7621 3 -89.7360 4 -89.7438 5 -89.8891
6 -89.8622 7 -89.6006 8 -90.0869 9 -89.6157 10 -90.0792
11 -90.7729 12 -89.7119 13 -89.7494 14 -89.7319 15 -89.8189
16 -89.8815 17 -89.9209 18 -89.7243 19 -90.0716 20 -89.7515
21 -90.0842 22 -89.7369 23 -89.7806 24 -89.7389 25 -89.7302
26 -89.9484 27 -89.8958 28 -89.5937 29 -90.0896 30 -89.6178
31 -90.0829 32 -89.7164 33 -89.7568 34 -89.7201 35 -89.7937
36 -89.8691 37 -90.0701 38 -89.7569 39 -90.0719 40 -89.7789
41 -90.0832 42 -90.6581 43 -76.3799 44 -76.6728 45 -76.8701
46 -76.8708 47 -76.6053 48 -76.3196 49 -76.8715 50 -76.8742
51 -76.4113 52 -76.6630 53 -76.8649 54 -76.8712 55 -76.6588
56 -76.6946 57 -76.8724 58 -76.8654 59 -39.8830 60 -40.1778
61 -40.2068 62 -39.7729 63 -40.0403 64 -40.2040 65 -40.1802
66 -40.2448 67 -39.8061 68 -40.1869 69 -40.2042 70 -39.8249
71 -40.2063 72 -40.1736 73 -37.8705 74 -69.1679 75 -80.8563
76 -80.3315 77 -80.6826 78 -80.7374 79 -77.9806 80 -79.6436
E-fermi : -0.7632 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1904 2.00000
2 -24.9670 2.00000
3 -24.6810 2.00000
4 -24.3379 2.00000
5 -22.9148 2.00000
6 -22.2551 2.00000
7 -21.6085 2.00000
8 -21.5652 2.00000
9 -21.4718 2.00000
10 -21.0789 2.00000
11 -21.0774 2.00000
12 -21.0761 2.00000
13 -21.0706 2.00000
14 -20.8953 2.00000
15 -20.8573 2.00000
16 -20.7567 2.00000
17 -20.6815 2.00000
18 -20.6392 2.00000
19 -20.5788 2.00000
20 -20.4889 2.00000
21 -20.3293 2.00000
22 -20.2830 2.00000
23 -15.7016 2.00000
24 -12.2578 2.00000
25 -11.5819 2.00000
26 -11.2644 2.00000
27 -11.1847 2.00000
28 -10.8921 2.00000
29 -10.8147 2.00000
30 -10.6313 2.00000
31 -10.5288 2.00000
32 -10.3933 2.00000
33 -10.3213 2.00000
34 -10.2369 2.00000
35 -10.1963 2.00000
36 -10.1373 2.00000
37 -10.0917 2.00000
38 -9.9907 2.00000
39 -9.9397 2.00000
40 -9.9336 2.00000
41 -9.6400 2.00000
42 -9.5946 2.00000
43 -9.5285 2.00000
44 -9.5106 2.00000
45 -9.4086 2.00000
46 -9.3361 2.00000
47 -9.2342 2.00000
48 -9.0557 2.00000
49 -8.9773 2.00000
50 -8.7794 2.00000
51 -8.7590 2.00000
52 -8.6224 2.00000
53 -8.5757 2.00000
54 -8.4168 2.00000
55 -8.2673 2.00000
56 -8.0269 2.00000
57 -8.0021 2.00000
58 -7.8660 2.00000
59 -7.7014 2.00000
60 -7.6879 2.00000
61 -7.5857 2.00000
62 -7.5336 2.00000
63 -7.5018 2.00000
64 -7.3989 2.00000
65 -7.1295 2.00000
66 -7.0192 2.00000
67 -6.9777 2.00000
68 -6.9172 2.00000
69 -6.9057 2.00000
70 -6.8621 2.00000
71 -6.8163 2.00000
72 -6.7648 2.00000
73 -6.7412 2.00000
74 -6.6248 2.00000
75 -6.5565 2.00000
76 -6.4397 2.00000
77 -6.3350 2.00000
78 -6.2325 2.00000
79 -6.1984 2.00000
80 -6.1377 2.00000
81 -5.9221 2.00000
82 -5.7920 2.00000
83 -5.7584 2.00000
84 -5.7072 2.00000
85 -5.6500 2.00000
86 -5.6070 2.00000
87 -5.5994 2.00000
88 -5.5448 2.00000
89 -5.5246 2.00000
90 -5.4584 2.00000
91 -5.4376 2.00000
92 -5.2396 2.00000
93 -5.1945 2.00000
94 -5.1290 2.00000
95 -5.0624 2.00000
96 -4.9870 2.00000
97 -4.9014 2.00000
98 -4.8937 2.00000
99 -4.8884 2.00000
100 -4.8393 2.00000
101 -4.7460 2.00000
102 -4.7154 2.00000
103 -4.6649 2.00000
104 -4.6151 2.00000
105 -4.6063 2.00000
106 -4.5518 2.00000
107 -4.5341 2.00000
108 -4.5190 2.00000
109 -4.4897 2.00000
110 -4.4075 2.00000
111 -4.3781 2.00000
112 -4.3490 2.00000
113 -4.3398 2.00000
114 -4.3162 2.00000
115 -4.2545 2.00000
116 -4.2422 2.00000
117 -4.1470 2.00000
118 -4.0605 2.00000
119 -4.0435 2.00000
120 -4.0021 2.00000
121 -3.9929 2.00000
122 -3.9480 2.00000
123 -3.8743 2.00000
124 -3.8082 2.00000
125 -3.6981 2.00000
126 -3.6276 2.00000
127 -3.6055 2.00000
128 -3.5917 2.00000
129 -3.5056 2.00000
130 -3.4587 2.00000
131 -3.4300 2.00000
132 -3.3862 2.00000
133 -3.3682 2.00000
134 -3.3319 2.00000
135 -3.3028 2.00000
136 -3.0872 2.00000
137 -3.0512 2.00000
138 -2.5398 2.00000
139 -2.5275 2.00000
140 -2.4906 2.00000
141 -2.3630 2.00000
142 -2.3084 2.00000
143 -2.2411 2.00000
144 -2.2218 2.00000
145 -2.2158 2.00000
146 -2.1984 2.00000
147 -2.1948 2.00000
148 -2.1464 2.00000
149 -2.1317 2.00000
150 -2.1226 2.00000
151 -2.1085 2.00000
152 -2.0664 2.00000
153 -1.9739 2.00000
154 -1.9251 2.00000
155 -1.8619 2.00000
156 -1.8453 2.00000
157 -1.7261 2.00000
158 -1.6542 2.00000
159 -1.5282 2.00000
160 -1.3415 2.00034
161 -1.0452 2.06283
162 -0.8524 1.67791
163 -0.7216 0.65558
164 -0.5371 -0.06784
165 0.4087 -0.00000
166 0.7383 -0.00000
167 0.7417 -0.00000
168 0.8019 -0.00000
169 0.8065 -0.00000
170 0.8098 -0.00000
171 0.9837 -0.00000
172 1.0091 -0.00000
173 1.0639 -0.00000
174 1.0895 -0.00000
175 1.1550 -0.00000
176 1.2969 -0.00000
177 1.3277 -0.00000
178 1.4723 -0.00000
179 1.6545 -0.00000
180 1.6983 -0.00000
181 1.8024 -0.00000
182 1.8158 -0.00000
183 2.1672 -0.00000
184 2.1790 -0.00000
185 2.2418 -0.00000
186 2.3276 -0.00000
187 2.3423 -0.00000
188 2.3792 -0.00000
189 2.4910 -0.00000
190 2.5272 -0.00000
191 2.5700 -0.00000
192 2.5812 -0.00000
193 2.6205 -0.00000
194 2.6484 -0.00000
195 2.6898 -0.00000
196 2.9053 -0.00000
197 2.9143 -0.00000
198 2.9739 -0.00000
199 3.0907 -0.00000
200 3.2105 -0.00000
201 3.2705 -0.00000
202 3.2877 -0.00000
203 3.3027 -0.00000
204 3.3192 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1882 2.00000
2 -24.9680 2.00000
3 -24.6807 2.00000
4 -24.3371 2.00000
5 -22.9141 2.00000
6 -22.2542 2.00000
7 -21.4521 2.00000
8 -21.4494 2.00000
9 -21.4187 2.00000
10 -21.4164 2.00000
11 -21.3112 2.00000
12 -21.2810 2.00000
13 -20.7598 2.00000
14 -20.7573 2.00000
15 -20.7536 2.00000
16 -20.7205 2.00000
17 -20.7173 2.00000
18 -20.6846 2.00000
19 -20.5131 2.00000
20 -20.4636 2.00000
21 -20.4475 2.00000
22 -20.3062 2.00000
23 -15.7005 2.00000
24 -11.7289 2.00000
25 -11.7247 2.00000
26 -11.1065 2.00000
27 -11.1017 2.00000
28 -10.8892 2.00000
29 -10.8469 2.00000
30 -10.7228 2.00000
31 -10.7189 2.00000
32 -10.6607 2.00000
33 -10.5777 2.00000
34 -10.4472 2.00000
35 -10.4326 2.00000
36 -10.2644 2.00000
37 -10.2020 2.00000
38 -10.1851 2.00000
39 -10.1777 2.00000
40 -9.6995 2.00000
41 -9.6457 2.00000
42 -9.6006 2.00000
43 -9.4864 2.00000
44 -9.4678 2.00000
45 -9.3614 2.00000
46 -9.2958 2.00000
47 -9.2867 2.00000
48 -9.2847 2.00000
49 -9.2416 2.00000
50 -8.6715 2.00000
51 -8.5788 2.00000
52 -8.5658 2.00000
53 -8.3549 2.00000
54 -8.3466 2.00000
55 -8.2783 2.00000
56 -8.1806 2.00000
57 -8.0062 2.00000
58 -7.8456 2.00000
59 -7.6916 2.00000
60 -7.4424 2.00000
61 -7.4325 2.00000
62 -7.3802 2.00000
63 -7.3343 2.00000
64 -7.2775 2.00000
65 -7.2002 2.00000
66 -7.1747 2.00000
67 -6.9368 2.00000
68 -6.8543 2.00000
69 -6.7733 2.00000
70 -6.7278 2.00000
71 -6.5617 2.00000
72 -6.5413 2.00000
73 -6.3646 2.00000
74 -6.2941 2.00000
75 -6.2595 2.00000
76 -6.0215 2.00000
77 -5.9400 2.00000
78 -5.8794 2.00000
79 -5.8402 2.00000
80 -5.8322 2.00000
81 -5.7894 2.00000
82 -5.7500 2.00000
83 -5.6986 2.00000
84 -5.6129 2.00000
85 -5.5779 2.00000
86 -5.5540 2.00000
87 -5.4245 2.00000
88 -5.3728 2.00000
89 -5.3576 2.00000
90 -5.3158 2.00000
91 -5.2729 2.00000
92 -5.2642 2.00000
93 -5.2544 2.00000
94 -5.1581 2.00000
95 -5.1233 2.00000
96 -5.0715 2.00000
97 -5.0443 2.00000
98 -4.9787 2.00000
99 -4.9061 2.00000
100 -4.9052 2.00000
101 -4.8615 2.00000
102 -4.8304 2.00000
103 -4.8148 2.00000
104 -4.8024 2.00000
105 -4.7661 2.00000
106 -4.6760 2.00000
107 -4.6040 2.00000
108 -4.5190 2.00000
109 -4.4767 2.00000
110 -4.4531 2.00000
111 -4.4182 2.00000
112 -4.4072 2.00000
113 -4.3845 2.00000
114 -4.3023 2.00000
115 -4.2881 2.00000
116 -4.2538 2.00000
117 -4.1977 2.00000
118 -4.1706 2.00000
119 -4.1132 2.00000
120 -4.0827 2.00000
121 -4.0233 2.00000
122 -3.9383 2.00000
123 -3.9133 2.00000
124 -3.8478 2.00000
125 -3.8101 2.00000
126 -3.7786 2.00000
127 -3.7508 2.00000
128 -3.7099 2.00000
129 -3.6828 2.00000
130 -3.5638 2.00000
131 -3.5403 2.00000
132 -3.4402 2.00000
133 -3.3212 2.00000
134 -3.2548 2.00000
135 -3.2483 2.00000
136 -3.2156 2.00000
137 -3.1613 2.00000
138 -3.1316 2.00000
139 -2.9986 2.00000
140 -2.9733 2.00000
141 -2.9583 2.00000
142 -2.9110 2.00000
143 -2.8098 2.00000
144 -2.7935 2.00000
145 -2.5609 2.00000
146 -2.4950 2.00000
147 -2.3338 2.00000
148 -2.2309 2.00000
149 -2.2232 2.00000
150 -2.1970 2.00000
151 -2.1376 2.00000
152 -2.1151 2.00000
153 -2.0991 2.00000
154 -2.0557 2.00000
155 -2.0327 2.00000
156 -1.9354 2.00000
157 -1.9253 2.00000
158 -1.8096 2.00000
159 -1.7742 2.00000
160 -1.7415 2.00000
161 -1.7319 2.00000
162 -1.5951 2.00000
163 -1.5869 2.00000
164 -0.7247 0.68043
165 0.4784 -0.00000
166 0.4966 -0.00000
167 0.9493 -0.00000
168 0.9576 -0.00000
169 1.6255 -0.00000
170 1.6669 -0.00000
171 1.7160 -0.00000
172 1.7207 -0.00000
173 1.7372 -0.00000
174 1.7666 -0.00000
175 1.8914 -0.00000
176 1.8946 -0.00000
177 2.0798 -0.00000
178 2.1029 -0.00000
179 2.2958 -0.00000
180 2.3128 -0.00000
181 2.3475 -0.00000
182 2.3647 -0.00000
183 2.4697 -0.00000
184 2.4754 -0.00000
185 2.4802 -0.00000
186 2.5063 -0.00000
187 2.5097 -0.00000
188 2.5127 -0.00000
189 2.6946 -0.00000
190 2.7091 -0.00000
191 2.7346 -0.00000
192 2.7753 -0.00000
193 2.9119 -0.00000
194 2.9467 -0.00000
195 3.4247 -0.00000
196 3.4369 -0.00000
197 3.5093 -0.00000
198 3.5365 -0.00000
199 3.5909 -0.00000
200 3.6053 -0.00000
201 3.6262 -0.00000
202 3.6382 -0.00000
203 3.7049 -0.00000
204 3.7782 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1898 2.00000
2 -24.9665 2.00000
3 -24.6806 2.00000
4 -24.3376 2.00000
5 -22.9143 2.00000
6 -22.2546 2.00000
7 -21.5917 2.00000
8 -21.5828 2.00000
9 -21.4715 2.00000
10 -21.0778 2.00000
11 -21.0778 2.00000
12 -21.0764 2.00000
13 -21.0708 2.00000
14 -20.8952 2.00000
15 -20.8572 2.00000
16 -20.7590 2.00000
17 -20.6802 2.00000
18 -20.6163 2.00000
19 -20.5999 2.00000
20 -20.4873 2.00000
21 -20.3202 2.00000
22 -20.2918 2.00000
23 -15.7015 2.00000
24 -12.0077 2.00000
25 -11.9794 2.00000
26 -11.3764 2.00000
27 -11.3305 2.00000
28 -10.7748 2.00000
29 -10.6690 2.00000
30 -10.4045 2.00000
31 -10.3049 2.00000
32 -10.2323 2.00000
33 -10.2258 2.00000
34 -10.1944 2.00000
35 -10.1301 2.00000
36 -10.0664 2.00000
37 -10.0633 2.00000
38 -10.0349 2.00000
39 -9.9856 2.00000
40 -9.9497 2.00000
41 -9.9401 2.00000
42 -9.6593 2.00000
43 -9.6183 2.00000
44 -9.5540 2.00000
45 -9.5308 2.00000
46 -9.3429 2.00000
47 -9.2264 2.00000
48 -9.1994 2.00000
49 -9.1341 2.00000
50 -8.7741 2.00000
51 -8.6991 2.00000
52 -8.6729 2.00000
53 -8.6569 2.00000
54 -8.3659 2.00000
55 -8.1806 2.00000
56 -8.1634 2.00000
57 -8.1559 2.00000
58 -7.9484 2.00000
59 -7.7742 2.00000
60 -7.6248 2.00000
61 -7.6034 2.00000
62 -7.4372 2.00000
63 -7.3657 2.00000
64 -7.1189 2.00000
65 -7.0133 2.00000
66 -6.9062 2.00000
67 -6.8964 2.00000
68 -6.8359 2.00000
69 -6.7786 2.00000
70 -6.7466 2.00000
71 -6.7425 2.00000
72 -6.7314 2.00000
73 -6.7079 2.00000
74 -6.6510 2.00000
75 -6.5223 2.00000
76 -6.4810 2.00000
77 -6.3884 2.00000
78 -6.2791 2.00000
79 -6.1814 2.00000
80 -6.0959 2.00000
81 -6.0205 2.00000
82 -5.9390 2.00000
83 -5.8435 2.00000
84 -5.7590 2.00000
85 -5.6454 2.00000
86 -5.6159 2.00000
87 -5.5422 2.00000
88 -5.4347 2.00000
89 -5.3834 2.00000
90 -5.3478 2.00000
91 -5.3348 2.00000
92 -5.3204 2.00000
93 -5.3053 2.00000
94 -5.2976 2.00000
95 -5.2575 2.00000
96 -5.2179 2.00000
97 -5.1242 2.00000
98 -5.0656 2.00000
99 -5.0113 2.00000
100 -4.8861 2.00000
101 -4.8102 2.00000
102 -4.7695 2.00000
103 -4.7161 2.00000
104 -4.6871 2.00000
105 -4.6812 2.00000
106 -4.6055 2.00000
107 -4.5507 2.00000
108 -4.4817 2.00000
109 -4.4664 2.00000
110 -4.4332 2.00000
111 -4.3943 2.00000
112 -4.3531 2.00000
113 -4.3292 2.00000
114 -4.2658 2.00000
115 -4.2428 2.00000
116 -4.2254 2.00000
117 -4.1983 2.00000
118 -4.1406 2.00000
119 -4.1169 2.00000
120 -3.9155 2.00000
121 -3.9049 2.00000
122 -3.8494 2.00000
123 -3.8298 2.00000
124 -3.5472 2.00000
125 -3.5229 2.00000
126 -3.4741 2.00000
127 -3.4667 2.00000
128 -3.4346 2.00000
129 -3.3518 2.00000
130 -3.3290 2.00000
131 -3.3239 2.00000
132 -3.3158 2.00000
133 -3.2802 2.00000
134 -3.2678 2.00000
135 -3.0495 2.00000
136 -3.0324 2.00000
137 -2.8699 2.00000
138 -2.8421 2.00000
139 -2.7350 2.00000
140 -2.6811 2.00000
141 -2.5942 2.00000
142 -2.5918 2.00000
143 -2.5398 2.00000
144 -2.5190 2.00000
145 -2.3336 2.00000
146 -2.1978 2.00000
147 -2.1674 2.00000
148 -2.1372 2.00000
149 -2.1122 2.00000
150 -2.0933 2.00000
151 -2.0831 2.00000
152 -1.9558 2.00000
153 -1.9193 2.00000
154 -1.8735 2.00000
155 -1.8690 2.00000
156 -1.5820 2.00000
157 -1.5387 2.00000
158 -1.4857 2.00000
159 -1.4677 2.00001
160 -1.1539 2.01853
161 -1.1414 2.02240
162 -0.9328 2.00265
163 -0.8431 1.62006
164 -0.7198 0.64196
165 0.4508 -0.00000
166 0.5119 -0.00000
167 1.0626 -0.00000
168 1.0669 -0.00000
169 1.0935 -0.00000
170 1.1018 -0.00000
171 1.1463 -0.00000
172 1.1803 -0.00000
173 1.1884 -0.00000
174 1.2039 -0.00000
175 1.2198 -0.00000
176 1.2472 -0.00000
177 1.2602 -0.00000
178 1.3264 -0.00000
179 1.6039 -0.00000
180 1.6214 -0.00000
181 1.7573 -0.00000
182 1.8080 -0.00000
183 1.8540 -0.00000
184 1.9189 -0.00000
185 1.9486 -0.00000
186 1.9798 -0.00000
187 2.0600 -0.00000
188 2.0971 -0.00000
189 2.1919 -0.00000
190 2.2236 -0.00000
191 2.4435 -0.00000
192 2.5520 -0.00000
193 2.5798 -0.00000
194 2.5913 -0.00000
195 2.6576 -0.00000
196 2.6703 -0.00000
197 2.7171 -0.00000
198 2.7757 -0.00000
199 2.9928 -0.00000
200 3.0667 -0.00000
201 3.1822 -0.00000
202 3.2215 -0.00000
203 3.2671 -0.00000
204 3.2858 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1888 2.00000
2 -24.9683 2.00000
3 -24.6806 2.00000
4 -24.3372 2.00000
5 -22.9143 2.00000
6 -22.2544 2.00000
7 -21.4398 2.00000
8 -21.4356 2.00000
9 -21.4330 2.00000
10 -21.4311 2.00000
11 -21.3114 2.00000
12 -21.2812 2.00000
13 -20.7555 2.00000
14 -20.7451 2.00000
15 -20.7434 2.00000
16 -20.7340 2.00000
17 -20.7300 2.00000
18 -20.6848 2.00000
19 -20.5075 2.00000
20 -20.4686 2.00000
21 -20.4446 2.00000
22 -20.3076 2.00000
23 -15.7005 2.00000
24 -11.4959 2.00000
25 -11.4939 2.00000
26 -11.4773 2.00000
27 -11.4645 2.00000
28 -10.9617 2.00000
29 -10.9409 2.00000
30 -10.9043 2.00000
31 -10.9023 2.00000
32 -10.5052 2.00000
33 -10.4247 2.00000
34 -10.3455 2.00000
35 -10.3243 2.00000
36 -10.0483 2.00000
37 -9.8710 2.00000
38 -9.7636 2.00000
39 -9.7523 2.00000
40 -9.7386 2.00000
41 -9.7354 2.00000
42 -9.7161 2.00000
43 -9.6883 2.00000
44 -9.4283 2.00000
45 -9.3725 2.00000
46 -9.3489 2.00000
47 -9.3299 2.00000
48 -9.2966 2.00000
49 -9.2541 2.00000
50 -9.1980 2.00000
51 -9.1721 2.00000
52 -8.6562 2.00000
53 -8.1858 2.00000
54 -8.1281 2.00000
55 -8.1169 2.00000
56 -8.1112 2.00000
57 -8.0989 2.00000
58 -8.0456 2.00000
59 -7.8625 2.00000
60 -7.6780 2.00000
61 -7.4760 2.00000
62 -7.2457 2.00000
63 -6.9898 2.00000
64 -6.9641 2.00000
65 -6.8980 2.00000
66 -6.8799 2.00000
67 -6.8434 2.00000
68 -6.7866 2.00000
69 -6.7450 2.00000
70 -6.6961 2.00000
71 -6.6779 2.00000
72 -6.6335 2.00000
73 -6.4379 2.00000
74 -6.4083 2.00000
75 -6.3633 2.00000
76 -6.3314 2.00000
77 -6.2214 2.00000
78 -6.0095 2.00000
79 -5.9241 2.00000
80 -5.9053 2.00000
81 -5.7605 2.00000
82 -5.7475 2.00000
83 -5.6298 2.00000
84 -5.6067 2.00000
85 -5.5904 2.00000
86 -5.5554 2.00000
87 -5.4603 2.00000
88 -5.4314 2.00000
89 -5.3999 2.00000
90 -5.3361 2.00000
91 -5.2564 2.00000
92 -5.1717 2.00000
93 -5.1584 2.00000
94 -5.0903 2.00000
95 -5.0797 2.00000
96 -5.0487 2.00000
97 -5.0188 2.00000
98 -5.0110 2.00000
99 -4.9882 2.00000
100 -4.9571 2.00000
101 -4.9282 2.00000
102 -4.8655 2.00000
103 -4.8185 2.00000
104 -4.7618 2.00000
105 -4.6806 2.00000
106 -4.6353 2.00000
107 -4.6072 2.00000
108 -4.4400 2.00000
109 -4.3454 2.00000
110 -4.3252 2.00000
111 -4.2503 2.00000
112 -4.2429 2.00000
113 -4.2271 2.00000
114 -4.2263 2.00000
115 -4.1750 2.00000
116 -4.1124 2.00000
117 -4.0720 2.00000
118 -4.0139 2.00000
119 -3.9917 2.00000
120 -3.9694 2.00000
121 -3.9500 2.00000
122 -3.9409 2.00000
123 -3.9172 2.00000
124 -3.8974 2.00000
125 -3.8840 2.00000
126 -3.8680 2.00000
127 -3.8461 2.00000
128 -3.7438 2.00000
129 -3.7099 2.00000
130 -3.6685 2.00000
131 -3.6526 2.00000
132 -3.5383 2.00000
133 -3.4925 2.00000
134 -3.4448 2.00000
135 -3.4205 2.00000
136 -3.3970 2.00000
137 -3.1821 2.00000
138 -3.1461 2.00000
139 -3.1290 2.00000
140 -3.0740 2.00000
141 -2.8447 2.00000
142 -2.8280 2.00000
143 -2.7820 2.00000
144 -2.7671 2.00000
145 -2.4720 2.00000
146 -2.3922 2.00000
147 -2.3506 2.00000
148 -2.3322 2.00000
149 -2.3286 2.00000
150 -2.3118 2.00000
151 -2.2791 2.00000
152 -2.2540 2.00000
153 -2.2252 2.00000
154 -2.1958 2.00000
155 -2.0942 2.00000
156 -1.8440 2.00000
157 -1.8171 2.00000
158 -1.7223 2.00000
159 -1.7158 2.00000
160 -1.6452 2.00000
161 -1.6035 2.00000
162 -1.5820 2.00000
163 -1.5631 2.00000
164 -0.7253 0.68513
165 1.2458 -0.00000
166 1.2476 -0.00000
167 1.2603 -0.00000
168 1.2685 -0.00000
169 1.3418 -0.00000
170 1.3581 -0.00000
171 1.3729 -0.00000
172 1.3770 -0.00000
173 1.4214 -0.00000
174 1.4314 -0.00000
175 1.4910 -0.00000
176 1.4929 -0.00000
177 1.8502 -0.00000
178 1.8751 -0.00000
179 1.8898 -0.00000
180 1.8990 -0.00000
181 2.2332 -0.00000
182 2.2428 -0.00000
183 2.2620 -0.00000
184 2.2717 -0.00000
185 2.7546 -0.00000
186 2.7720 -0.00000
187 2.7841 -0.00000
188 2.8157 -0.00000
189 2.8544 -0.00000
190 2.8844 -0.00000
191 2.9607 -0.00000
192 3.0620 -0.00000
193 3.2305 -0.00000
194 3.2476 -0.00000
195 3.2641 -0.00000
196 3.2704 -0.00000
197 3.4162 -0.00000
198 3.4303 -0.00000
199 3.4424 -0.00000
200 3.4678 -0.00000
201 3.8417 -0.00000
202 3.8593 -0.00000
203 3.9033 -0.00000
204 3.9203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.181 26.765 0.001 0.001 0.000 0.003 0.002 0.000
26.765 37.352 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.294 -0.000 -0.000 8.007 -0.001 -0.000
0.001 0.002 -0.000 4.294 -0.000 -0.001 8.007 -0.000
0.000 0.000 -0.000 -0.000 4.294 -0.000 -0.000 8.007
0.003 0.004 8.007 -0.001 -0.000 14.940 -0.001 -0.000
0.002 0.003 -0.001 8.007 -0.000 -0.001 14.940 -0.000
0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.941
total augmentation occupancy for first ion, spin component: 1
5.539 -2.068 -0.004 0.027 -0.006 0.005 -0.007 0.002
-2.068 0.885 -0.014 -0.032 0.004 0.001 0.007 -0.001
-0.004 -0.014 2.986 0.005 0.005 -0.668 0.003 -0.001
0.027 -0.032 0.005 2.896 0.005 0.003 -0.649 -0.002
-0.006 0.004 0.005 0.005 2.871 -0.001 -0.002 -0.638
0.005 0.001 -0.668 0.003 -0.001 0.158 -0.001 0.000
-0.007 0.007 0.003 -0.649 -0.002 -0.001 0.153 0.000
0.002 -0.001 -0.001 -0.002 -0.638 0.000 0.000 0.150
------------------------ 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 29751.09217-35441.04060 29286.43625 137.06532 -3.83511 37.56762
Hartree 34171.57814-29095.26855 33215.68615 60.88458 8.49837 33.78004
E(xc) -1327.87969 -1329.19341 -1327.06611 0.33431 -0.10428 -0.12242
Local -68186.27869 60269.20056-66720.02332 -194.68110 -10.88525 -79.28776
n-local 893.25884 905.16350 910.03692 -0.21741 -0.30401 2.54104
augment -22.61813 -20.11847 -24.91986 -0.51362 0.25365 1.37750
Kinetic 4570.34131 4545.46709 4495.83138 -4.74845 6.22092 3.58992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9494036 -21.2332359 -19.4619286 -1.8763713 -0.1557071 -0.5540691
in kB -4.5320010 -16.1745702 -14.8252641 -1.4293393 -0.1186110 -0.4220661
external PRESSURE = -11.8439451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.349E+00 0.145E+03 0.306E+01 0.311E+00 -.145E+03 -.350E+01 0.387E-01 0.557E+00 0.422E+00 -.120E-06 -.108E-03 0.100E-03
-.836E-01 0.868E+02 -.237E+01 0.346E-01 -.870E+02 0.207E+01 0.458E-01 0.187E+00 0.298E+00 0.146E-04 -.114E-03 0.479E-04
-.265E+00 0.145E+03 -.204E+01 0.228E+00 -.146E+03 0.254E+01 0.375E-01 0.440E+00 -.481E+00 -.385E-06 -.134E-03 -.819E-04
0.248E+00 0.913E+02 -.920E+00 -.287E+00 -.909E+02 0.816E+00 0.353E-01 -.376E+00 0.108E+00 -.404E-05 -.150E-03 -.992E-04
0.732E+01 -.344E+02 0.608E+02 -.623E+01 0.347E+02 -.623E+02 -.116E+01 -.345E+00 0.151E+01 0.702E-04 -.762E-03 -.341E-04
0.128E+02 -.347E+02 -.322E+02 -.129E+02 0.336E+02 0.340E+02 0.144E+00 0.107E+01 -.174E+01 0.400E-07 -.804E-03 0.170E-03
0.914E-01 0.321E+02 0.634E+00 -.486E-01 -.313E+02 -.144E+01 -.162E-01 -.857E+00 0.782E+00 0.118E-04 -.168E-04 -.185E-03
-.288E+01 0.212E+03 0.515E+02 0.288E+01 -.211E+03 -.530E+02 0.274E-02 -.107E+01 0.151E+01 -.100E-05 0.382E-03 -.224E-03
0.174E+01 0.328E+02 -.886E-01 -.169E+01 -.320E+02 0.862E+00 -.533E-01 -.741E+00 -.752E+00 -.130E-04 -.118E-03 -.128E-04
-.282E+01 0.214E+03 -.501E+02 0.283E+01 -.213E+03 0.516E+02 -.400E-02 -.129E+01 -.148E+01 0.312E-05 0.265E-03 -.132E-03
-.805E+01 -.360E+03 0.314E+02 0.757E+01 0.358E+03 -.289E+02 0.765E+00 0.173E+01 -.251E+01 -.165E-02 -.265E-02 -.132E-02
-.411E+00 0.145E+03 0.267E+01 0.379E+00 -.145E+03 -.301E+01 0.332E-01 0.176E+00 0.325E+00 0.102E-04 -.299E-04 0.163E-04
-.669E+00 0.906E+02 0.127E+01 0.586E+00 -.902E+02 -.120E+01 0.900E-01 -.466E+00 -.769E-01 0.725E-05 -.769E-04 0.705E-04
-.230E+00 0.142E+03 -.414E+01 0.208E+00 -.143E+03 0.434E+01 0.239E-01 0.427E+00 -.189E+00 0.370E-05 -.421E-05 -.338E-04
0.737E-01 0.839E+02 0.206E+01 -.940E-01 -.842E+02 -.168E+01 0.147E-01 0.312E+00 -.359E+00 0.368E-05 -.273E-04 -.185E-04
-.150E+01 -.344E+02 0.348E+02 0.173E+01 0.334E+02 -.363E+02 -.185E+00 0.103E+01 0.158E+01 0.719E-04 -.511E-03 -.259E-03
0.961E+01 -.764E+01 -.309E+02 -.965E+01 0.872E+01 0.329E+02 0.283E-01 -.116E+01 -.207E+01 -.260E-04 -.621E-03 0.328E-03
0.615E+00 0.294E+02 0.137E+01 -.401E+00 -.287E+02 -.180E+01 -.214E+00 -.769E+00 0.410E+00 0.289E-04 -.141E-03 0.135E-04
-.285E+01 0.215E+03 0.507E+02 0.286E+01 -.214E+03 -.522E+02 -.808E-02 -.135E+01 0.151E+01 -.624E-05 0.290E-03 0.177E-03
0.113E+01 0.253E+02 -.316E+01 -.119E+01 -.247E+02 0.340E+01 0.510E-01 -.445E+00 -.141E+00 -.128E-05 -.416E-04 0.211E-03
-.288E+01 0.213E+03 -.523E+02 0.288E+01 -.212E+03 0.539E+02 0.967E-03 -.108E+01 -.162E+01 -.391E-05 0.357E-03 0.135E-03
-.772E-01 0.145E+03 0.304E+01 0.808E-01 -.145E+03 -.349E+01 -.173E-02 0.528E+00 0.435E+00 0.305E-05 -.112E-03 0.956E-04
0.211E+00 0.881E+02 -.203E+01 -.142E+00 -.883E+02 0.173E+01 -.659E-01 0.277E+00 0.305E+00 -.142E-04 -.123E-03 0.499E-04
-.268E+00 0.145E+03 -.224E+01 0.246E+00 -.145E+03 0.269E+01 0.232E-01 0.467E+00 -.424E+00 -.132E-06 -.137E-03 -.892E-04
-.278E+00 0.913E+02 -.263E+00 0.309E+00 -.908E+02 0.262E+00 -.304E-01 -.540E+00 0.201E-01 0.473E-05 -.150E-03 -.111E-03
-.492E+01 0.821E+00 0.518E+02 0.514E+01 -.854E+00 -.543E+02 -.893E-01 0.386E+00 0.262E+01 -.670E-04 -.522E-03 0.118E-03
-.881E+01 -.468E+02 -.381E+02 0.848E+01 0.457E+02 0.398E+02 0.300E+00 0.108E+01 -.172E+01 -.195E-04 -.866E-03 0.837E-04
-.942E-01 0.347E+02 0.413E+00 0.199E-01 -.337E+02 -.141E+01 0.602E-01 -.106E+01 0.975E+00 -.821E-05 -.189E-04 -.185E-03
-.278E+01 0.213E+03 0.513E+02 0.277E+01 -.212E+03 -.529E+02 0.153E-01 -.109E+01 0.152E+01 -.233E-05 0.361E-03 -.210E-03
-.947E+00 0.292E+02 -.280E+01 0.109E+01 -.287E+02 0.343E+01 -.119E+00 -.590E+00 -.696E+00 0.134E-04 -.133E-03 -.128E-04
-.274E+01 0.214E+03 -.502E+02 0.275E+01 -.212E+03 0.517E+02 -.439E-02 -.124E+01 -.149E+01 -.508E-05 0.238E-03 -.145E-03
-.125E+00 0.145E+03 0.268E+01 0.108E+00 -.145E+03 -.300E+01 0.222E-01 0.223E+00 0.298E+00 -.663E-05 -.315E-04 0.195E-04
0.545E+00 0.906E+02 0.134E+01 -.470E+00 -.902E+02 -.124E+01 -.820E-01 -.381E+00 -.930E-01 -.517E-05 -.905E-04 0.605E-04
-.217E+00 0.143E+03 -.368E+01 0.205E+00 -.144E+03 0.395E+01 0.142E-01 0.356E+00 -.247E+00 -.575E-05 -.156E-04 -.249E-04
-.403E-01 0.858E+02 0.241E+01 0.865E-01 -.861E+02 -.197E+01 -.421E-01 0.307E+00 -.441E+00 -.300E-05 -.582E-04 -.639E-05
0.834E+01 -.283E+02 0.346E+02 -.870E+01 0.272E+02 -.358E+02 0.282E+00 0.105E+01 0.134E+01 -.508E-04 -.504E-03 -.225E-03
-.676E+01 0.557E+00 -.465E+02 0.682E+01 -.105E+01 0.492E+02 -.926E-01 0.430E+00 -.272E+01 0.330E-04 -.461E-03 0.175E-03
0.247E+00 0.330E+02 0.139E+00 -.322E+00 -.324E+02 -.423E+00 0.562E-01 -.441E+00 0.243E+00 -.282E-04 -.112E-03 0.173E-04
-.285E+01 0.215E+03 0.506E+02 0.285E+01 -.214E+03 -.521E+02 -.634E-02 -.135E+01 0.151E+01 0.735E-05 0.287E-03 0.174E-03
-.165E+01 0.304E+02 -.830E+00 0.158E+01 -.299E+02 0.104E+01 0.800E-01 -.497E+00 -.159E+00 0.244E-06 -.468E-04 0.186E-03
-.284E+01 0.214E+03 -.521E+02 0.284E+01 -.213E+03 0.537E+02 -.616E-03 -.111E+01 -.157E+01 -.158E-04 0.361E-03 0.142E-03
0.317E+00 -.355E+03 -.391E+02 -.318E+01 0.355E+03 0.382E+02 0.263E+01 -.106E+00 0.828E+00 0.141E-02 -.255E-02 0.154E-02
-.145E+02 -.176E+03 0.143E+02 0.152E+02 0.172E+03 0.455E+01 -.393E+00 0.450E+01 -.192E+02 -.514E-03 -.314E-02 -.193E-03
0.410E+01 -.438E+03 -.918E+00 0.183E+02 0.459E+03 0.751E+01 -.223E+02 -.211E+02 -.659E+01 0.389E-04 -.211E-02 -.115E-03
0.258E+02 0.628E+03 0.501E+02 -.494E+02 -.649E+03 -.565E+02 0.236E+02 0.211E+02 0.644E+01 -.630E-05 0.147E-02 -.452E-03
0.262E+02 0.629E+03 -.498E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.654E+01 -.144E-04 0.665E-03 -.136E-03
-.714E+01 -.429E+03 0.792E+01 0.292E+02 0.450E+03 -.144E+02 -.220E+02 -.212E+02 0.645E+01 0.245E-03 -.188E-02 -.554E-03
-.767E+00 -.379E+03 -.115E+03 0.154E+02 0.389E+03 0.133E+03 -.145E+02 -.991E+01 -.184E+02 -.315E-03 -.270E-02 0.482E-03
0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.571E+02 0.239E+02 0.209E+02 0.640E+01 -.704E-05 0.709E-03 0.315E-03
0.260E+02 0.622E+03 -.504E+02 -.497E+02 -.642E+03 0.562E+02 0.237E+02 0.203E+02 -.581E+01 -.723E-04 0.149E-02 0.286E-03
0.361E+02 -.289E+03 0.367E+02 -.617E+02 0.287E+03 -.134E+02 0.255E+02 0.204E+01 -.233E+02 0.307E-03 -.224E-02 0.105E-03
-.477E+02 -.444E+03 -.182E+02 0.697E+02 0.465E+03 0.236E+02 -.220E+02 -.210E+02 -.541E+01 -.118E-03 -.218E-02 -.265E-03
0.259E+02 0.627E+03 0.500E+02 -.495E+02 -.648E+03 -.563E+02 0.236E+02 0.210E+02 0.633E+01 -.158E-04 0.151E-02 -.447E-03
0.261E+02 0.627E+03 -.497E+02 -.499E+02 -.648E+03 0.562E+02 0.238E+02 0.209E+02 -.648E+01 -.508E-04 0.626E-03 -.133E-03
-.397E+02 -.451E+03 0.627E+01 0.618E+02 0.472E+03 -.133E+02 -.221E+02 -.216E+02 0.701E+01 0.196E-03 -.213E-02 -.660E-03
-.761E+01 -.202E+03 -.185E+02 0.499E+01 0.197E+03 0.314E+00 0.278E+01 0.515E+01 0.183E+02 0.472E-03 -.342E-02 0.739E-03
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.641E+01 -.480E-04 0.723E-03 0.313E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.206E+02 -.594E+01 -.107E-03 0.149E-02 0.297E-03
0.408E+02 -.864E+02 0.314E+02 -.460E+02 0.874E+02 -.359E+02 0.512E+01 -.997E+00 0.450E+01 -.965E-04 -.343E-03 -.151E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.467E+01 0.919E-05 0.269E-03 -.200E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.859E+00 0.470E+01 0.113E-04 0.113E-03 -.553E-05
0.405E+02 -.845E+02 -.284E+02 -.456E+02 0.855E+02 0.328E+02 0.504E+01 -.103E+01 -.438E+01 0.138E-03 -.336E-03 -.183E-03
0.253E+02 -.110E+03 0.201E+02 -.273E+02 0.115E+03 -.254E+02 0.215E+01 -.506E+01 0.552E+01 -.581E-04 -.525E-03 0.175E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.864E+00 -.470E+01 -.105E-04 0.119E-03 0.242E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.886E+00 0.464E+01 -.489E-04 0.269E-03 0.453E-04
-.321E+02 -.118E+03 0.240E+02 0.373E+02 0.124E+03 -.244E+02 -.526E+01 -.612E+01 0.276E+00 -.241E-04 -.466E-03 0.242E-04
0.365E+02 -.825E+02 0.300E+02 -.416E+02 0.834E+02 -.344E+02 0.508E+01 -.885E+00 0.441E+01 -.923E-04 -.328E-03 -.137E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.533E-05 0.264E-03 -.317E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.687E-05 0.112E-03 0.379E-05
0.343E+02 -.840E+02 -.334E+02 -.393E+02 0.850E+02 0.378E+02 0.498E+01 -.932E+00 -.448E+01 0.105E-03 -.354E-03 -.180E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.849E+00 -.470E+01 -.333E-05 0.115E-03 0.294E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.839E+00 0.465E+01 -.557E-04 0.270E-03 0.466E-04
0.260E+01 -.590E+02 0.303E+01 -.232E+01 0.527E+02 -.379E+01 -.348E+00 0.673E+01 0.980E+00 -.121E-03 0.920E-03 0.148E-03
0.477E+02 -.540E+03 -.885E+02 -.539E+02 0.553E+03 0.924E+02 0.610E+01 -.130E+02 -.392E+01 -.982E-03 -.132E-02 0.109E-02
-.208E+03 -.797E+03 -.764E+02 0.252E+03 0.813E+03 0.681E+02 -.442E+02 -.162E+02 0.828E+01 0.141E-02 -.219E-02 0.867E-03
0.886E+02 -.798E+03 0.351E+03 -.978E+02 0.813E+03 -.395E+03 0.901E+01 -.150E+02 0.437E+02 -.966E-03 -.205E-02 -.679E-03
0.492E+02 -.798E+03 -.329E+03 -.629E+02 0.815E+03 0.372E+03 0.139E+02 -.171E+02 -.430E+02 0.492E-03 -.207E-02 0.149E-02
0.186E+03 -.750E+03 -.114E+02 -.217E+03 0.760E+03 0.227E+02 0.315E+02 -.955E+01 -.115E+02 -.133E-02 -.249E-02 -.458E-03
0.275E+02 -.846E+03 -.481E+02 -.299E+02 0.893E+03 0.546E+02 0.235E+01 -.465E+02 -.658E+01 -.260E-03 0.207E-02 0.323E-03
-.217E+03 -.799E+03 0.260E+03 0.234E+03 0.809E+03 -.269E+03 -.171E+02 -.109E+02 0.847E+01 0.137E-02 -.109E-02 -.400E-02
-----------------------------------------------------------------------------------------------
-.934E+02 0.535E+02 0.405E+02 -.142E-12 0.114E-11 -.568E-13 0.935E+02 -.534E+02 -.404E+02 -.769E-03 -.299E-01 -.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50682 7.79254 0.68001 0.000775 0.001157 -0.012837
6.51145 9.75736 4.81726 -0.003738 -0.003674 -0.007452
0.75886 7.78624 2.08624 0.000053 -0.005460 0.015051
0.75960 9.71203 3.44139 -0.003934 0.002714 0.003228
6.58271 13.73376 4.74293 -0.069725 -0.059515 0.024356
0.78812 13.61513 3.31613 0.044174 0.021885 0.035380
6.49301 11.62484 0.71927 0.026070 -0.021721 -0.023788
6.47888 5.81927 4.79140 0.002692 0.002369 0.006706
0.76089 11.61373 2.08217 0.003736 0.012898 0.020429
0.72996 5.80023 3.40123 0.003161 0.001611 -0.007654
2.58820 16.71932 5.64342 0.282768 -0.257935 -0.088689
6.51090 7.80158 6.12247 0.000474 -0.005329 -0.009114
6.50851 9.73565 10.17775 0.006749 -0.004916 0.001872
0.76103 7.82837 7.52461 0.000927 -0.013101 0.012463
0.76792 9.81439 8.80837 -0.006298 -0.011639 0.021588
6.52006 13.60645 10.29137 0.038175 -0.017069 0.050478
0.77752 13.71946 8.92649 -0.008528 -0.084405 -0.044667
6.52108 11.75777 6.07805 -0.000627 0.009598 -0.024482
6.47914 5.80004 10.21465 0.001034 0.005090 0.005981
0.76923 11.78990 7.48375 -0.001201 0.117150 0.100581
0.73270 5.82827 8.83192 0.002151 0.001159 -0.005985
2.67544 7.79277 0.68137 0.001293 -0.003335 -0.014997
2.68034 9.74421 4.80697 0.002107 0.041524 0.001437
4.59166 7.79756 2.08567 0.001097 -0.004807 0.020727
4.59996 9.72427 3.44451 -0.000438 -0.034769 0.017710
2.69479 13.67881 4.69981 0.131301 0.351289 0.138747
4.65086 13.69137 3.37396 -0.035894 -0.018593 -0.026260
2.70571 11.62101 0.73940 -0.014666 0.000916 -0.025762
2.64554 5.81138 4.78959 0.000920 0.009959 0.008454
4.60959 11.66491 2.14779 0.020409 -0.052744 -0.063022
4.56270 5.80957 3.40300 0.000369 0.009198 -0.011105
2.67252 7.79351 6.12124 0.004850 0.005440 -0.017917
2.68753 9.73786 10.18372 -0.007576 0.006047 0.007711
4.59126 7.81138 7.51410 0.001000 0.000242 0.022574
4.59737 9.78913 8.80092 0.003550 -0.004080 -0.001988
2.69870 13.60011 10.31364 -0.076186 -0.030615 0.052868
4.59830 13.68507 8.91458 -0.034029 -0.064908 -0.027816
2.69024 11.73306 6.08869 -0.019219 0.151963 -0.042322
2.64835 5.80021 10.21608 0.000246 0.004037 0.006372
4.60646 11.77103 7.48975 0.006773 -0.017924 0.052447
4.56318 5.81901 8.83023 0.001634 -0.001935 -0.012596
4.60927 16.72086 8.07274 -0.232536 0.125055 -0.120658
2.66751 15.04161 5.64577 0.282598 0.442383 -0.297072
0.86267 14.93218 2.27446 0.003700 -0.000088 -0.001180
2.56288 4.50811 5.85849 0.005151 0.002317 0.002997
0.64491 4.49006 2.34058 0.003622 -0.003424 -0.002461
2.78351 14.92407 0.50353 0.038738 -0.010314 -0.004086
0.89748 15.24807 8.40803 0.103462 0.498845 -0.256815
2.56234 4.49502 0.44500 0.003183 -0.004064 0.001349
0.64798 4.54542 7.73906 0.002793 -0.004173 -0.003803
6.62006 15.00735 5.79447 -0.052285 -0.116330 0.007546
4.71481 14.96834 2.28247 0.003301 -0.004145 0.050465
6.39274 4.51851 5.86296 0.004611 -0.005576 0.002128
4.47964 4.50133 2.33983 0.004173 -0.001772 -0.001473
6.60710 14.94001 0.47307 -0.032611 -0.011214 0.005064
4.55268 15.08597 8.04965 0.160070 0.104506 0.121140
6.39445 4.49498 0.44359 0.003883 -0.002831 0.001100
4.47784 4.53143 7.74294 0.004497 -0.007172 -0.001538
0.09881 15.04208 1.62397 -0.023398 -0.009885 -0.012774
7.15292 4.43637 6.51556 -0.000644 0.001141 -0.001808
1.40369 4.40122 1.68883 -0.001207 0.000411 0.001268
2.01527 15.03953 1.15295 0.011304 -0.003383 -0.017186
0.61016 15.86408 7.69063 0.094832 -0.486996 0.286449
7.15296 4.40536 1.09578 -0.000995 -0.001612 -0.002055
1.41053 4.45158 7.09066 -0.001969 -0.000342 0.001340
7.27547 15.73336 5.73752 -0.018819 0.107419 -0.138952
3.94340 15.06327 1.63340 -0.013279 -0.019280 0.051116
3.32179 4.42378 6.51183 0.001347 0.002978 -0.002965
5.23811 4.41090 1.68779 -0.001252 0.001698 0.001804
5.84953 15.04252 1.13677 -0.011357 0.029076 0.000526
3.32135 4.40752 1.09671 -0.002286 0.000187 -0.000558
5.23918 4.44426 7.09209 -0.000881 -0.002237 0.001724
3.38306 18.98818 7.03390 -0.072280 0.386754 0.223759
3.46303 17.38202 6.97615 -0.083695 0.011689 -0.001693
6.10965 17.20194 7.80457 -0.299404 -0.083305 0.056409
2.24666 17.19009 4.14518 -0.145769 -0.040122 0.189722
4.17291 17.24160 9.51961 0.177967 -0.133231 -0.058722
1.02238 16.86666 6.24921 0.241312 0.099274 -0.173714
3.33282 19.95769 7.17012 0.000901 -0.035370 -0.065058
4.38149 17.56666 5.24897 -0.463206 -0.864638 -0.000044
-----------------------------------------------------------------------------------
total drift: 0.046528 0.027257 0.068867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0753055200 eV
energy without entropy= -445.0298546657 energy(sigma->0) = -445.06015524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.166 1.792
6 0.709 0.929 0.153 1.792
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.602 0.878 0.435 1.915
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.923 0.152 1.788
17 0.704 0.914 0.183 1.801
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.914 0.055 1.695
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.912 0.163 1.779
27 0.711 0.918 0.151 1.779
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.935 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.713 0.922 0.153 1.787
37 0.706 0.913 0.167 1.786
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 1.698
41 0.706 0.915 0.148 1.770
42 0.625 0.947 0.481 2.052
43 1.238 2.949 0.005 4.193
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.234 2.968 0.008 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.023 2.035 0.007 3.066
75 1.475 3.747 0.006 5.227
76 1.475 3.747 0.006 5.227
77 1.475 3.744 0.006 5.225
78 1.471 3.749 0.004 5.224
79 1.471 3.744 0.007 5.222
80 1.493 3.625 0.002 5.120
--------------------------------------------------
tot 61.80 110.26 4.98 177.04
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 799.517
User time (sec): 797.833
System time (sec): 1.684
Elapsed time (sec): 799.552
Maximum memory used (kb): 1575996.
Average memory used (kb): N/A
Minor page faults: 162828
Major page faults: 0
Voluntary context switches: 8413