./iterations/neb0_image09_iter9_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 09:55:20
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 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 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.520- 76 1.62 43 1.70 74 1.72 78 1.73 80 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41
17 0.104 0.543 0.821- 48 1.60 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.320 0.589 0.531- 26 1.64 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.02 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.537- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.753 0.647- 79 0.94
74 0.453 0.688 0.638- 42 1.68 11 1.72
75 0.790 0.681 0.722- 42 1.59
76 0.271 0.683 0.394- 11 1.62
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.73
79 0.437 0.790 0.662- 73 0.94
80 0.550 0.658 0.453- 11 1.74
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)
0.849589210 0.308096900 0.062281580
0.850295890 0.385399560 0.444211450
0.099525280 0.307753790 0.192301950
0.099797010 0.383670310 0.317597030
0.860705570 0.543167500 0.439673300
0.102978230 0.537725550 0.304500670
0.846747690 0.459291900 0.066786890
0.845987550 0.230157230 0.442252730
0.099277890 0.458698980 0.191854570
0.095701080 0.229354490 0.313596420
0.344731820 0.656060440 0.520354720
0.850356210 0.308394940 0.565142180
0.849402680 0.384877660 0.938930330
0.099899630 0.309805270 0.694903360
0.100840900 0.388521050 0.813239400
0.852910650 0.537746840 0.950785700
0.104459780 0.542655740 0.820739030
0.851575160 0.464513350 0.560007620
0.845977460 0.229395220 0.942472290
0.101491200 0.466714290 0.690207930
0.096161170 0.230645890 0.814928380
0.349711900 0.308137580 0.062451450
0.350420320 0.384647470 0.443350450
0.599742600 0.308375430 0.192335950
0.600823040 0.384408290 0.317839590
0.348853060 0.539828430 0.435654530
0.606448100 0.543367010 0.314262510
0.354678110 0.459018580 0.069260310
0.345497790 0.229746200 0.442141500
0.602311750 0.462080240 0.201008980
0.595802120 0.229931100 0.313892460
0.349070960 0.307882430 0.564879170
0.351709720 0.385031380 0.939592300
0.599563300 0.308846570 0.693502030
0.600462370 0.387024110 0.811854620
0.354545190 0.537227630 0.953687970
0.601141980 0.541741060 0.818418910
0.351590320 0.463074610 0.560397270
0.346206010 0.229429350 0.942660210
0.601600400 0.465125130 0.690355100
0.595994300 0.230142930 0.814613270
0.593157220 0.662674780 0.741756910
0.319776140 0.589448640 0.530588880
0.113221860 0.589665670 0.208233650
0.334857260 0.178109620 0.540198640
0.084583420 0.177589850 0.215940820
0.363698160 0.589692440 0.046745650
0.109415250 0.603703700 0.781356890
0.334924000 0.177939450 0.041045260
0.085115570 0.180140150 0.713808090
0.874638860 0.591071150 0.541107720
0.618117020 0.591359440 0.207941410
0.834584640 0.178672520 0.540701470
0.585063400 0.178273090 0.215907260
0.861985810 0.590335620 0.043572210
0.595556610 0.597232950 0.742721350
0.834905010 0.177908870 0.040864370
0.584779520 0.179363560 0.714258510
0.013178500 0.594469160 0.148550150
0.933728560 0.175399380 0.600903270
0.183553280 0.174043610 0.155811850
0.263433950 0.594243610 0.107153080
0.108420280 0.627493940 0.705681760
0.933874380 0.174257390 0.100989890
0.184603680 0.176254570 0.654040240
0.954408930 0.621612220 0.536858570
0.515461930 0.595883490 0.150281080
0.433800440 0.174773190 0.600506850
0.684051130 0.174621430 0.155812690
0.763325480 0.594369190 0.105736910
0.433934090 0.174422080 0.101165310
0.684089610 0.175825860 0.654227760
0.441581630 0.752985680 0.646825070
0.453479680 0.688084360 0.637914420
0.789736730 0.680892460 0.721836380
0.271130750 0.682794620 0.394381500
0.539683220 0.680223650 0.877985050
0.140692430 0.662825290 0.587412680
0.436844150 0.789645840 0.661904750
0.550064740 0.658419390 0.452596880
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)
0.84958921 0.30809690 0.06228158
0.85029589 0.38539956 0.44421145
0.09952528 0.30775379 0.19230195
0.09979701 0.38367031 0.31759703
0.86070557 0.54316750 0.43967330
0.10297823 0.53772555 0.30450067
0.84674769 0.45929190 0.06678689
0.84598755 0.23015723 0.44225273
0.09927789 0.45869898 0.19185457
0.09570108 0.22935449 0.31359642
0.34473182 0.65606044 0.52035472
0.85035621 0.30839494 0.56514218
0.84940268 0.38487766 0.93893033
0.09989963 0.30980527 0.69490336
0.10084090 0.38852105 0.81323940
0.85291065 0.53774684 0.95078570
0.10445978 0.54265574 0.82073903
0.85157516 0.46451335 0.56000762
0.84597746 0.22939522 0.94247229
0.10149120 0.46671429 0.69020793
0.09616117 0.23064589 0.81492838
0.34971190 0.30813758 0.06245145
0.35042032 0.38464747 0.44335045
0.59974260 0.30837543 0.19233595
0.60082304 0.38440829 0.31783959
0.34885306 0.53982843 0.43565453
0.60644810 0.54336701 0.31426251
0.35467811 0.45901858 0.06926031
0.34549779 0.22974620 0.44214150
0.60231175 0.46208024 0.20100898
0.59580212 0.22993110 0.31389246
0.34907096 0.30788243 0.56487917
0.35170972 0.38503138 0.93959230
0.59956330 0.30884657 0.69350203
0.60046237 0.38702411 0.81185462
0.35454519 0.53722763 0.95368797
0.60114198 0.54174106 0.81841891
0.35159032 0.46307461 0.56039727
0.34620601 0.22942935 0.94266021
0.60160040 0.46512513 0.69035510
0.59599430 0.23014293 0.81461327
0.59315722 0.66267478 0.74175691
0.31977614 0.58944864 0.53058888
0.11322186 0.58966567 0.20823365
0.33485726 0.17810962 0.54019864
0.08458342 0.17758985 0.21594082
0.36369816 0.58969244 0.04674565
0.10941525 0.60370370 0.78135689
0.33492400 0.17793945 0.04104526
0.08511557 0.18014015 0.71380809
0.87463886 0.59107115 0.54110772
0.61811702 0.59135944 0.20794141
0.83458464 0.17867252 0.54070147
0.58506340 0.17827309 0.21590726
0.86198581 0.59033562 0.04357221
0.59555661 0.59723295 0.74272135
0.83490501 0.17790887 0.04086437
0.58477952 0.17936356 0.71425851
0.01317850 0.59446916 0.14855015
0.93372856 0.17539938 0.60090327
0.18355328 0.17404361 0.15581185
0.26343395 0.59424361 0.10715308
0.10842028 0.62749394 0.70568176
0.93387438 0.17425739 0.10098989
0.18460368 0.17625457 0.65404024
0.95440893 0.62161222 0.53685857
0.51546193 0.59588349 0.15028108
0.43380044 0.17477319 0.60050685
0.68405113 0.17462143 0.15581269
0.76332548 0.59436919 0.10573691
0.43393409 0.17442208 0.10116531
0.68408961 0.17582586 0.65422776
0.44158163 0.75298568 0.64682507
0.45347968 0.68808436 0.63791442
0.78973673 0.68089246 0.72183638
0.27113075 0.68279462 0.39438150
0.53968322 0.68022365 0.87798505
0.14069243 0.66282529 0.58741268
0.43684415 0.78964584 0.66190475
0.55006474 0.65841939 0.45259688
position of ions in cartesian coordinates (Angst):
6.51048708 7.80292371 0.67496168
6.51590243 9.76070634 4.81403498
0.76267217 7.79423404 2.08402623
0.76475447 9.71691101 3.44188159
6.59567285 13.75636874 4.76485387
0.78913247 13.61854482 3.29995293
6.48871222 11.63211852 0.72378689
6.48288719 5.82900804 4.79280782
0.76077640 11.61710211 2.07917786
0.73336695 5.80867768 3.39852594
2.64171441 16.61551792 5.63921939
6.51636467 7.81047193 6.12459274
6.50905768 9.74748859 10.17543211
0.76554085 7.84619023 7.53084839
0.77275390 9.83976182 8.81328682
6.53593960 13.61908402 10.30391184
0.80048574 13.74340780 8.89456226
6.52570561 11.76435800 6.06894818
6.48280987 5.80970922 10.21381725
0.77773721 11.82009945 7.47996279
0.73689266 5.84138394 8.83159074
2.67987726 7.80395398 0.67680260
2.68530595 9.74165875 4.80470410
4.59588752 7.80997782 2.08439470
4.60416704 9.73560123 3.44451028
2.67329588 13.67180278 4.72130141
4.64727244 13.76142157 3.40574453
2.71793382 11.62519636 0.75059199
2.64758411 5.81859821 4.79160239
4.61557517 11.70273657 2.17838658
4.56569123 5.82328102 3.40173420
2.67496567 7.79749200 6.12174243
2.69518676 9.75138174 10.18260605
4.59451352 7.82191000 7.51566181
4.60140319 9.80185001 8.79827960
2.71691525 13.60593440 10.33536449
4.60661111 13.72024243 8.86941852
2.69427178 11.72792019 6.07317092
2.65301128 5.81057360 10.21585379
4.61012403 11.77985207 7.48155771
4.56716392 5.82864587 8.82817581
4.54542309 16.78303401 8.03861249
2.45047654 14.92849415 5.75012965
0.86763044 14.93399069 2.25668221
2.56604467 4.51083986 5.85427311
0.64817121 4.49767606 2.34020681
2.78705537 14.93466867 0.50659476
0.83846000 15.28952065 8.46776777
2.56655610 4.50653010 0.44481815
0.65224912 4.56226547 7.73572386
6.70244505 14.96958616 5.86412505
4.73669254 14.97688745 2.25351512
6.39550555 4.52509598 5.85972241
4.48339934 4.51497993 2.33984311
6.60548346 14.95095798 0.47220337
4.56380986 15.12564114 8.04906438
6.39796058 4.50575562 0.44285780
4.48122394 4.54259739 7.74060518
0.10098816 15.05564484 1.60987660
7.15525533 4.44219978 6.51214497
1.40658714 4.40786328 1.68857353
2.01872070 15.04993252 1.16124579
0.83083545 15.89203702 7.64765671
7.15637276 4.41327751 1.09445370
1.41463646 4.46385849 7.08800413
7.31373107 15.74307541 5.81807591
3.95003632 15.09146444 1.62863514
3.32425615 4.42634076 6.50784887
5.24195221 4.42249726 1.68858263
5.84943949 15.05311298 1.14589839
3.32528033 4.41744848 1.09635477
5.24224709 4.45300090 7.09003633
3.38388419 19.07026593 7.00981146
3.47506014 17.42656212 6.91324443
6.05183154 17.24441862 7.82272853
2.07770205 17.29259311 4.27401485
4.13564648 17.22748020 9.51495226
1.07814016 16.78684586 6.36594394
3.34758041 19.99872847 7.17323387
4.21520111 16.67526116 4.90491006
--------------------------------------------------------------------------------------------------------
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 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. 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 2371
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2098403E+04 (-0.1161236E+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 = 24253.74037715
-Hartree energ DENC = -38426.79424575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38193947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00140729
eigenvalues EBANDS = -539.01408233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.40274872 eV
energy without entropy = 2098.40134144 energy(sigma->0) = 2098.40227963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240451E+04 (-0.2150935E+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 = 24253.74037715
-Hartree energ DENC = -38426.79424575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38193947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02093983
eigenvalues EBANDS = -2779.48430776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.04794417 eV
energy without entropy = -142.06888400 energy(sigma->0) = -142.05492411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3240645E+03 (-0.3206515E+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 = 24253.74037715
-Hartree energ DENC = -38426.79424575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38193947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01473859
eigenvalues EBANDS = -3103.51317010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.11248493 eV
energy without entropy = -466.09774634 energy(sigma->0) = -466.10757207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1284612E+02 (-0.1279791E+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 = 24253.74037715
-Hartree energ DENC = -38426.79424575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38193947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01528490
eigenvalues EBANDS = -3116.35874333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.95860447 eV
energy without entropy = -478.94331956 energy(sigma->0) = -478.95350950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4463268E+00 (-0.4460940E+00)
number of electron 325.9999952 magnetization
augmentation part 12.2094950 magnetization
Broyden mixing:
rms(total) = 0.42738E+01 rms(broyden)= 0.42705E+01
rms(prec ) = 0.44583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38426.79424575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38193947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01530342
eigenvalues EBANDS = -3116.80505161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.40493127 eV
energy without entropy = -479.38962785 energy(sigma->0) = -479.39983013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3209129E+02 (-0.1433271E+02)
number of electron 325.9999964 magnetization
augmentation part 9.4396368 magnetization
Broyden mixing:
rms(total) = 0.27037E+01 rms(broyden)= 0.27018E+01
rms(prec ) = 0.27627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38832.25706096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61974335
PAW double counting = 19904.33715465 -19235.37338410
entropy T*S EENTRO = 0.00743528
eigenvalues EBANDS = -2699.26978040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.31364080 eV
energy without entropy = -447.32107609 energy(sigma->0) = -447.31611923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1235916E+01 (-0.6518818E+01)
number of electron 325.9999977 magnetization
augmentation part 9.1210663 magnetization
Broyden mixing:
rms(total) = 0.13544E+01 rms(broyden)= 0.13526E+01
rms(prec ) = 0.14216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
1.2052 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38885.64400493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61301805
PAW double counting = 26883.66210233 -26214.72100993
entropy T*S EENTRO = -0.00924773
eigenvalues EBANDS = -2651.07266546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.54955631 eV
energy without entropy = -448.54030858 energy(sigma->0) = -448.54647374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.1995152E+01 (-0.7669159E+00)
number of electron 325.9999966 magnetization
augmentation part 9.0145811 magnetization
Broyden mixing:
rms(total) = 0.99668E+00 rms(broyden)= 0.99414E+00
rms(prec ) = 0.10765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
1.2841 1.2841 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38895.10605116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24577120
PAW double counting = 30865.90235330 -30196.59900361
entropy T*S EENTRO = 0.02161215
eigenvalues EBANDS = -2642.64133761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.55440436 eV
energy without entropy = -446.57601651 energy(sigma->0) = -446.56160841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1917657E+00 (-0.2001382E+01)
number of electron 325.9999975 magnetization
augmentation part 9.4264782 magnetization
Broyden mixing:
rms(total) = 0.55405E+00 rms(broyden)= 0.54979E+00
rms(prec ) = 0.63855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.2481 0.9680 0.9680 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38911.25950012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51442303
PAW double counting = 32916.50155613 -32247.00125855
entropy T*S EENTRO = -0.00868556
eigenvalues EBANDS = -2628.11495634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74617004 eV
energy without entropy = -446.73748448 energy(sigma->0) = -446.74327485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.8924965E+00 (-0.9514373E-01)
number of electron 325.9999966 magnetization
augmentation part 9.1912206 magnetization
Broyden mixing:
rms(total) = 0.33301E+00 rms(broyden)= 0.33004E+00
rms(prec ) = 0.36855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.3001 1.0632 1.0632 0.8182 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.13545083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66039331
PAW double counting = 35074.31363290 -34405.07005231
entropy T*S EENTRO = -0.04120983
eigenvalues EBANDS = -2598.20323811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85367351 eV
energy without entropy = -445.81246368 energy(sigma->0) = -445.83993690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1955533E-01 (-0.1824786E+00)
number of electron 325.9999975 magnetization
augmentation part 9.3110776 magnetization
Broyden mixing:
rms(total) = 0.32342E+00 rms(broyden)= 0.32087E+00
rms(prec ) = 0.37657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
2.2817 1.4126 0.9536 0.9536 0.5043 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38947.47464965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04349696
PAW double counting = 35107.21040239 -34437.91745410
entropy T*S EENTRO = -0.03105092
eigenvalues EBANDS = -2594.32622487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87322884 eV
energy without entropy = -445.84217792 energy(sigma->0) = -445.86287853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3774163E-01 (-0.1366461E+00)
number of electron 325.9999968 magnetization
augmentation part 9.1490228 magnetization
Broyden mixing:
rms(total) = 0.25264E+00 rms(broyden)= 0.24998E+00
rms(prec ) = 0.28211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.2403 2.2403 0.9274 0.9274 0.9397 0.4994 0.3253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38946.17816533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16614586
PAW double counting = 35044.45966031 -34375.13370525
entropy T*S EENTRO = -0.05087907
eigenvalues EBANDS = -2595.72079509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83548721 eV
energy without entropy = -445.78460814 energy(sigma->0) = -445.81852752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3043168E-01 (-0.1128897E+00)
number of electron 325.9999975 magnetization
augmentation part 9.3138204 magnetization
Broyden mixing:
rms(total) = 0.31593E+00 rms(broyden)= 0.31395E+00
rms(prec ) = 0.36476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.4176 2.4176 0.9161 0.9161 0.8201 0.8201 0.4483 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.91790464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01031376
PAW double counting = 34763.85544027 -34094.40203578
entropy T*S EENTRO = -0.03880892
eigenvalues EBANDS = -2596.99517494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86591888 eV
energy without entropy = -445.82710996 energy(sigma->0) = -445.85298258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6548676E-01 (-0.3813636E-01)
number of electron 325.9999970 magnetization
augmentation part 9.2237661 magnetization
Broyden mixing:
rms(total) = 0.34034E-01 rms(broyden)= 0.27607E-01
rms(prec ) = 0.32373E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.5213 2.5213 1.1739 0.8877 0.8877 0.8141 0.8141 0.4289 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.21067853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09422680
PAW double counting = 34707.80769088 -34038.34741608
entropy T*S EENTRO = -0.07011268
eigenvalues EBANDS = -2597.69639387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80043213 eV
energy without entropy = -445.73031944 energy(sigma->0) = -445.77706123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1882621E-01 (-0.4891838E-02)
number of electron 325.9999969 magnetization
augmentation part 9.1954737 magnetization
Broyden mixing:
rms(total) = 0.13808E+00 rms(broyden)= 0.13744E+00
rms(prec ) = 0.15802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.5887 2.5887 1.2440 0.9023 0.9023 0.7864 0.7864 0.4805 0.4805 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.02959922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13998773
PAW double counting = 34687.49594993 -34018.02088477
entropy T*S EENTRO = -0.06483009
eigenvalues EBANDS = -2597.96213329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81925833 eV
energy without entropy = -445.75442825 energy(sigma->0) = -445.79764830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1099336E-01 (-0.2420182E-02)
number of electron 325.9999970 magnetization
augmentation part 9.2240136 magnetization
Broyden mixing:
rms(total) = 0.35482E-01 rms(broyden)= 0.35041E-01
rms(prec ) = 0.40239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.8583 2.4366 1.3155 0.9809 0.9809 0.9351 0.6991 0.6991 0.5346 0.4310
0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.17074657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14492378
PAW double counting = 34662.58448144 -33993.10214361
entropy T*S EENTRO = -0.07214255
eigenvalues EBANDS = -2597.81488882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80826497 eV
energy without entropy = -445.73612243 energy(sigma->0) = -445.78421746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2410011E-02 (-0.2942799E-03)
number of electron 325.9999971 magnetization
augmentation part 9.2285937 magnetization
Broyden mixing:
rms(total) = 0.13343E-01 rms(broyden)= 0.13097E-01
rms(prec ) = 0.16070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.9026 2.3062 2.3062 0.9234 0.9234 0.8467 0.8467 0.7195 0.7195 0.5296
0.4436 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.26662522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16967759
PAW double counting = 34651.55906550 -33982.07671182
entropy T*S EENTRO = -0.07309242
eigenvalues EBANDS = -2597.74523998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81067499 eV
energy without entropy = -445.73758257 energy(sigma->0) = -445.78631085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3209410E-02 (-0.1781398E-03)
number of electron 325.9999971 magnetization
augmentation part 9.2359951 magnetization
Broyden mixing:
rms(total) = 0.24273E-01 rms(broyden)= 0.24056E-01
rms(prec ) = 0.28368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
3.2425 2.3549 2.3549 0.9286 0.9286 1.0970 0.8405 0.8405 0.8951 0.5993
0.5601 0.4443 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38944.44888996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19582551
PAW double counting = 34661.51055844 -33992.03903427
entropy T*S EENTRO = -0.07408608
eigenvalues EBANDS = -2597.58050940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81388440 eV
energy without entropy = -445.73979832 energy(sigma->0) = -445.78918904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1729411E-02 (-0.6530782E-04)
number of electron 325.9999971 magnetization
augmentation part 9.2337256 magnetization
Broyden mixing:
rms(total) = 0.11569E-01 rms(broyden)= 0.11560E-01
rms(prec ) = 0.13797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
3.3303 2.4116 2.4116 1.4714 0.9527 0.9527 1.0437 0.8202 0.8202 0.8136
0.6192 0.5341 0.4447 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.86381748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17965870
PAW double counting = 34642.00236128 -33972.52669234
entropy T*S EENTRO = -0.07398314
eigenvalues EBANDS = -2598.15539219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81561381 eV
energy without entropy = -445.74163067 energy(sigma->0) = -445.79095276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1897829E-02 (-0.1062107E-03)
number of electron 325.9999971 magnetization
augmentation part 9.2315992 magnetization
Broyden mixing:
rms(total) = 0.77615E-02 rms(broyden)= 0.76192E-02
rms(prec ) = 0.85849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
4.0196 2.3667 2.3667 1.5754 0.9729 0.9729 1.0614 1.0614 0.8318 0.8318
0.7591 0.6519 0.5379 0.4440 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.42740092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17036409
PAW double counting = 34642.48241877 -33973.00673864
entropy T*S EENTRO = -0.07326084
eigenvalues EBANDS = -2598.58514546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81751164 eV
energy without entropy = -445.74425080 energy(sigma->0) = -445.79309136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8581089E-03 (-0.2382568E-04)
number of electron 325.9999971 magnetization
augmentation part 9.2306279 magnetization
Broyden mixing:
rms(total) = 0.45554E-02 rms(broyden)= 0.45534E-02
rms(prec ) = 0.51786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
4.1701 2.5660 2.3623 2.3623 1.0989 1.0989 1.0381 1.0381 0.8258 0.8258
0.7880 0.7880 0.3035 0.6262 0.4442 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.48265133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18285438
PAW double counting = 34646.67245160 -33977.19830539
entropy T*S EENTRO = -0.07338044
eigenvalues EBANDS = -2598.54158992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81836974 eV
energy without entropy = -445.74498930 energy(sigma->0) = -445.79390960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6433638E-03 (-0.1530135E-04)
number of electron 325.9999971 magnetization
augmentation part 9.2298401 magnetization
Broyden mixing:
rms(total) = 0.43766E-02 rms(broyden)= 0.43754E-02
rms(prec ) = 0.51024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
5.4157 3.0410 2.3261 2.0821 1.1361 0.9391 0.9391 0.9333 0.9333 0.8674
0.8674 0.9505 0.8022 0.3035 0.4441 0.6403 0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.35138046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18108745
PAW double counting = 34654.42068555 -33984.94501796
entropy T*S EENTRO = -0.07327206
eigenvalues EBANDS = -2598.67336699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81901311 eV
energy without entropy = -445.74574105 energy(sigma->0) = -445.79458909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3157306E-03 (-0.1204108E-04)
number of electron 325.9999971 magnetization
augmentation part 9.2326080 magnetization
Broyden mixing:
rms(total) = 0.65884E-02 rms(broyden)= 0.65370E-02
rms(prec ) = 0.75056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
6.0325 3.0257 2.2142 2.2142 1.1056 1.1056 1.0183 1.0183 1.0656 1.0656
0.8204 0.8204 0.3035 0.7790 0.7790 0.4441 0.5376 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.30867987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17994476
PAW double counting = 34654.90085557 -33985.42634184
entropy T*S EENTRO = -0.07358615
eigenvalues EBANDS = -2598.71377268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81932884 eV
energy without entropy = -445.74574269 energy(sigma->0) = -445.79480012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1123887E-03 (-0.5530222E-05)
number of electron 325.9999971 magnetization
augmentation part 9.2315941 magnetization
Broyden mixing:
rms(total) = 0.15920E-02 rms(broyden)= 0.15738E-02
rms(prec ) = 0.18021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
6.4906 3.1404 2.2638 2.2638 1.3508 1.3508 1.0497 1.0497 0.9687 0.9687
0.8248 0.8248 0.9591 0.8019 0.8019 0.3035 0.4441 0.6283 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.21293742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17687111
PAW double counting = 34652.11907217 -33982.64408354
entropy T*S EENTRO = -0.07355098
eigenvalues EBANDS = -2598.80706393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81944123 eV
energy without entropy = -445.74589024 energy(sigma->0) = -445.79492423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1211779E-03 (-0.1533459E-05)
number of electron 325.9999971 magnetization
augmentation part 9.2313034 magnetization
Broyden mixing:
rms(total) = 0.43576E-03 rms(broyden)= 0.40239E-03
rms(prec ) = 0.47204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
6.7786 3.2637 2.3260 2.0955 2.0955 1.0787 1.0787 1.1377 1.1377 1.0062
1.0062 0.3035 0.8237 0.8237 0.4441 0.7905 0.7905 0.7907 0.5373 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.17212561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17608280
PAW double counting = 34652.80237976 -33983.32659038
entropy T*S EENTRO = -0.07349118
eigenvalues EBANDS = -2598.84806915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81956241 eV
energy without entropy = -445.74607123 energy(sigma->0) = -445.79506535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6364735E-04 (-0.7092819E-06)
number of electron 325.9999971 magnetization
augmentation part 9.2311328 magnetization
Broyden mixing:
rms(total) = 0.84268E-03 rms(broyden)= 0.83865E-03
rms(prec ) = 0.96829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
7.3742 3.1396 2.6491 2.1464 2.1464 1.2430 1.2430 1.0386 1.0386 0.9749
0.9749 0.8282 0.8282 0.3035 0.8274 0.8274 0.8195 0.8195 0.4441 0.5374
0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.16067220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17660352
PAW double counting = 34652.97049565 -33983.49453886
entropy T*S EENTRO = -0.07347183
eigenvalues EBANDS = -2598.86029369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81962605 eV
energy without entropy = -445.74615422 energy(sigma->0) = -445.79513544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3103221E-04 (-0.1644790E-06)
number of electron 325.9999971 magnetization
augmentation part 9.2312051 magnetization
Broyden mixing:
rms(total) = 0.45074E-03 rms(broyden)= 0.45043E-03
rms(prec ) = 0.51741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
7.5483 3.3969 2.7244 2.3146 1.7479 1.3726 1.3726 1.0780 1.0780 1.0324
1.0324 0.9811 0.9811 0.8236 0.8236 0.3035 0.8725 0.7882 0.7882 0.6281
0.4441 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.15420120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17705796
PAW double counting = 34652.44723074 -33982.97133287
entropy T*S EENTRO = -0.07348012
eigenvalues EBANDS = -2598.86718296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81965709 eV
energy without entropy = -445.74617697 energy(sigma->0) = -445.79516371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2178326E-04 (-0.1513835E-06)
number of electron 325.9999971 magnetization
augmentation part 9.2312403 magnetization
Broyden mixing:
rms(total) = 0.22705E-03 rms(broyden)= 0.22582E-03
rms(prec ) = 0.25576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
7.7466 3.3959 3.0225 2.3935 2.0157 1.0640 1.0640 1.2359 1.2359 1.3361
0.9857 0.9857 1.0180 1.0180 0.8253 0.8253 0.3035 0.8910 0.7920 0.7920
0.4441 0.6280 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.14308378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17704263
PAW double counting = 34652.17727936 -33982.70163985
entropy T*S EENTRO = -0.07348342
eigenvalues EBANDS = -2598.87804517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81967887 eV
energy without entropy = -445.74619545 energy(sigma->0) = -445.79518440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1261407E-04 (-0.7720623E-07)
number of electron 325.9999971 magnetization
augmentation part 9.2313010 magnetization
Broyden mixing:
rms(total) = 0.13439E-03 rms(broyden)= 0.13296E-03
rms(prec ) = 0.14513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
7.8345 4.0890 3.0307 2.6001 2.1525 1.4927 1.3596 1.3596 1.0628 1.0628
1.0338 1.0338 0.3035 1.0065 1.0065 0.8260 0.8260 0.4441 0.5374 0.6278
0.8032 0.8032 0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.12891565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17677593
PAW double counting = 34652.05245818 -33982.57663427
entropy T*S EENTRO = -0.07349326
eigenvalues EBANDS = -2598.89213377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81969148 eV
energy without entropy = -445.74619822 energy(sigma->0) = -445.79519373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6887494E-05 (-0.7344868E-07)
number of electron 325.9999971 magnetization
augmentation part 9.2313010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24253.74037715
-Hartree energ DENC = -38943.12276405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17689489
PAW double counting = 34652.31390004 -33982.83798346
entropy T*S EENTRO = -0.07349754
eigenvalues EBANDS = -2598.89849961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81969837 eV
energy without entropy = -445.74620084 energy(sigma->0) = -445.79519919
--------------------------------------------------------------------------------------------------------
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 -89.8984 2 -89.9009 3 -89.8931 4 -89.8860 5 -90.0054
6 -90.0025 7 -89.7693 8 -90.2469 9 -89.7589 10 -90.2391
11 -89.8575 12 -89.8668 13 -89.9069 14 -89.8999 15 -89.9924
16 -90.2028 17 -90.1715 18 -89.8800 19 -90.2297 20 -89.9384
21 -90.2454 22 -89.8990 23 -89.9017 24 -89.8991 25 -89.8700
26 -89.9728 27 -90.1168 28 -89.7723 29 -90.2466 30 -89.8001
31 -90.2440 32 -89.8645 33 -89.9163 34 -89.8794 35 -89.9498
36 -90.1871 37 -90.3155 38 -89.8823 39 -90.2306 40 -89.9455
41 -90.2422 42 -90.0679 43 -76.1824 44 -76.7990 45 -77.0182
46 -77.0202 47 -76.7732 48 -76.2694 49 -77.0229 50 -77.0283
51 -76.3238 52 -76.7992 53 -77.0150 54 -77.0221 55 -76.7911
56 -76.5856 57 -77.0236 58 -77.0169 59 -39.9891 60 -40.3332
61 -40.3595 62 -39.8716 63 -39.3555 64 -40.3561 65 -40.3324
66 -39.9436 67 -39.9528 68 -40.3408 69 -40.3574 70 -39.8611
71 -40.3585 72 -40.3260 73 -38.1038 74 -68.0444 75 -80.3429
76 -79.3938 77 -80.3127 78 -80.0693 79 -77.9725 80 -79.2081
E-fermi : -0.9280 XC(G=0): -5.5262 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7765 2.00000
2 -24.2838 2.00000
3 -24.2585 2.00000
4 -23.5578 2.00000
5 -22.8275 2.00000
6 -22.4165 2.00000
7 -21.7600 2.00000
8 -21.7167 2.00000
9 -21.6350 2.00000
10 -21.2318 2.00000
11 -21.2306 2.00000
12 -21.2286 2.00000
13 -21.2227 2.00000
14 -21.0471 2.00000
15 -20.9982 2.00000
16 -20.7930 2.00000
17 -20.7327 2.00000
18 -20.6147 2.00000
19 -20.5484 2.00000
20 -20.4416 2.00000
21 -20.3321 2.00000
22 -20.1521 2.00000
23 -14.9815 2.00000
24 -12.4066 2.00000
25 -11.7150 2.00000
26 -11.4045 2.00000
27 -11.3345 2.00000
28 -10.9818 2.00000
29 -10.9173 2.00000
30 -10.7813 2.00000
31 -10.6079 2.00000
32 -10.4560 2.00000
33 -10.4477 2.00000
34 -10.3403 2.00000
35 -10.3266 2.00000
36 -10.2292 2.00000
37 -10.1510 2.00000
38 -10.0961 2.00000
39 -10.0879 2.00000
40 -10.0347 2.00000
41 -9.7187 2.00000
42 -9.6870 2.00000
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44 -9.6100 2.00000
45 -9.5292 2.00000
46 -9.3666 2.00000
47 -9.2458 2.00000
48 -9.2096 2.00000
49 -9.0779 2.00000
50 -8.8768 2.00000
51 -8.8609 2.00000
52 -8.7172 2.00000
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55 -8.3400 2.00000
56 -8.1280 2.00000
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60 -7.7604 2.00000
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62 -7.6275 2.00000
63 -7.5170 2.00000
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65 -7.1648 2.00000
66 -7.0576 2.00000
67 -7.0080 2.00000
68 -6.9563 2.00000
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70 -6.8928 2.00000
71 -6.8077 2.00000
72 -6.6903 2.00000
73 -6.6368 2.00000
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76 -6.3171 2.00000
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78 -6.2859 2.00000
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80 -6.0704 2.00000
81 -5.8826 2.00000
82 -5.8570 2.00000
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84 -5.7449 2.00000
85 -5.6344 2.00000
86 -5.6181 2.00000
87 -5.5730 2.00000
88 -5.5398 2.00000
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90 -5.2320 2.00000
91 -5.1965 2.00000
92 -5.0985 2.00000
93 -5.0883 2.00000
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95 -5.0421 2.00000
96 -5.0377 2.00000
97 -4.9558 2.00000
98 -4.8595 2.00000
99 -4.8126 2.00000
100 -4.7806 2.00000
101 -4.7708 2.00000
102 -4.7347 2.00000
103 -4.7020 2.00000
104 -4.6770 2.00000
105 -4.6566 2.00000
106 -4.6168 2.00000
107 -4.5981 2.00000
108 -4.5162 2.00000
109 -4.4831 2.00000
110 -4.4746 2.00000
111 -4.4143 2.00000
112 -4.3225 2.00000
113 -4.2929 2.00000
114 -4.2289 2.00000
115 -4.1894 2.00000
116 -4.1771 2.00000
117 -4.1476 2.00000
118 -4.1357 2.00000
119 -4.0595 2.00000
120 -3.9912 2.00000
121 -3.9519 2.00000
122 -3.8707 2.00000
123 -3.8105 2.00000
124 -3.7791 2.00000
125 -3.7071 2.00000
126 -3.7009 2.00000
127 -3.6304 2.00000
128 -3.6017 2.00000
129 -3.5365 2.00000
130 -3.5238 2.00000
131 -3.5152 2.00000
132 -3.4684 2.00000
133 -3.4506 2.00000
134 -3.3565 2.00000
135 -3.2271 2.00000
136 -3.1934 2.00000
137 -2.8710 2.00000
138 -2.6701 2.00000
139 -2.6511 2.00000
140 -2.5888 2.00000
141 -2.4727 2.00000
142 -2.4014 2.00000
143 -2.3792 2.00000
144 -2.3415 2.00000
145 -2.3394 2.00000
146 -2.2885 2.00000
147 -2.2741 2.00000
148 -2.2609 2.00000
149 -2.2291 2.00000
150 -2.1771 2.00000
151 -2.1729 2.00000
152 -2.1225 2.00000
153 -2.0762 2.00000
154 -2.0091 2.00000
155 -1.9956 2.00000
156 -1.9018 2.00000
157 -1.8478 2.00000
158 -1.7724 2.00000
159 -1.6397 2.00001
160 -1.4905 2.00051
161 -1.0920 1.99007
162 -0.9680 1.33103
163 -0.9410 1.10979
164 -0.6352 -0.05846
165 0.2630 -0.00000
166 0.5842 -0.00000
167 0.5932 -0.00000
168 0.6549 -0.00000
169 0.6589 -0.00000
170 0.6667 -0.00000
171 0.8345 -0.00000
172 0.8774 -0.00000
173 0.9221 -0.00000
174 0.9371 -0.00000
175 1.0499 -0.00000
176 1.1324 -0.00000
177 1.1916 -0.00000
178 1.3193 -0.00000
179 1.5564 -0.00000
180 1.5732 -0.00000
181 1.6655 -0.00000
182 1.6796 -0.00000
183 2.0105 -0.00000
184 2.0290 -0.00000
185 2.0902 -0.00000
186 2.1696 -0.00000
187 2.2051 -0.00000
188 2.2610 -0.00000
189 2.3480 -0.00000
190 2.3847 -0.00000
191 2.4242 -0.00000
192 2.4378 -0.00000
193 2.4798 -0.00000
194 2.5132 -0.00000
195 2.5769 -0.00000
196 2.7376 -0.00000
197 2.7589 -0.00000
198 2.8170 -0.00000
199 2.9534 -0.00000
200 3.0278 -0.00000
201 3.1195 -0.00000
202 3.1278 -0.00000
203 3.1496 -0.00000
204 3.1866 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7751 2.00000
2 -24.2833 2.00000
3 -24.2585 2.00000
4 -23.5580 2.00000
5 -22.8262 2.00000
6 -22.4155 2.00000
7 -21.6040 2.00000
8 -21.6011 2.00000
9 -21.5706 2.00000
10 -21.5682 2.00000
11 -21.4646 2.00000
12 -21.4456 2.00000
13 -20.9131 2.00000
14 -20.9109 2.00000
15 -20.8738 2.00000
16 -20.8711 2.00000
17 -20.6202 2.00000
18 -20.6096 2.00000
19 -20.5925 2.00000
20 -20.5427 2.00000
21 -20.3384 2.00000
22 -20.1522 2.00000
23 -14.9804 2.00000
24 -11.8757 2.00000
25 -11.8739 2.00000
26 -11.2370 2.00000
27 -11.2252 2.00000
28 -10.9960 2.00000
29 -10.9866 2.00000
30 -10.8712 2.00000
31 -10.8657 2.00000
32 -10.7044 2.00000
33 -10.6753 2.00000
34 -10.5615 2.00000
35 -10.5276 2.00000
36 -10.3446 2.00000
37 -10.3390 2.00000
38 -10.3134 2.00000
39 -10.2982 2.00000
40 -9.7524 2.00000
41 -9.7278 2.00000
42 -9.6316 2.00000
43 -9.6135 2.00000
44 -9.5744 2.00000
45 -9.4468 2.00000
46 -9.4410 2.00000
47 -9.4273 2.00000
48 -9.3247 2.00000
49 -9.2427 2.00000
50 -8.7204 2.00000
51 -8.6772 2.00000
52 -8.5895 2.00000
53 -8.5097 2.00000
54 -8.4928 2.00000
55 -8.4104 2.00000
56 -8.2644 2.00000
57 -8.0766 2.00000
58 -7.7243 2.00000
59 -7.6588 2.00000
60 -7.5877 2.00000
61 -7.5773 2.00000
62 -7.4856 2.00000
63 -7.4008 2.00000
64 -7.2881 2.00000
65 -7.0421 2.00000
66 -6.9152 2.00000
67 -6.8353 2.00000
68 -6.7562 2.00000
69 -6.7152 2.00000
70 -6.6596 2.00000
71 -6.5108 2.00000
72 -6.4602 2.00000
73 -6.3682 2.00000
74 -6.2293 2.00000
75 -6.1469 2.00000
76 -6.0744 2.00000
77 -6.0278 2.00000
78 -5.9817 2.00000
79 -5.9508 2.00000
80 -5.8370 2.00000
81 -5.8110 2.00000
82 -5.6881 2.00000
83 -5.6119 2.00000
84 -5.5156 2.00000
85 -5.5084 2.00000
86 -5.4653 2.00000
87 -5.4299 2.00000
88 -5.4164 2.00000
89 -5.3890 2.00000
90 -5.3481 2.00000
91 -5.2860 2.00000
92 -5.2756 2.00000
93 -5.2158 2.00000
94 -5.2036 2.00000
95 -5.0987 2.00000
96 -5.0547 2.00000
97 -5.0259 2.00000
98 -4.9938 2.00000
99 -4.9628 2.00000
100 -4.9355 2.00000
101 -4.8967 2.00000
102 -4.8318 2.00000
103 -4.7563 2.00000
104 -4.7378 2.00000
105 -4.6475 2.00000
106 -4.6340 2.00000
107 -4.5778 2.00000
108 -4.5448 2.00000
109 -4.5291 2.00000
110 -4.4833 2.00000
111 -4.4536 2.00000
112 -4.3741 2.00000
113 -4.3626 2.00000
114 -4.3314 2.00000
115 -4.2740 2.00000
116 -4.2155 2.00000
117 -4.2125 2.00000
118 -4.1525 2.00000
119 -4.1213 2.00000
120 -4.0489 2.00000
121 -4.0086 2.00000
122 -3.9630 2.00000
123 -3.9233 2.00000
124 -3.8997 2.00000
125 -3.8700 2.00000
126 -3.8243 2.00000
127 -3.8017 2.00000
128 -3.7446 2.00000
129 -3.6604 2.00000
130 -3.6406 2.00000
131 -3.4898 2.00000
132 -3.3888 2.00000
133 -3.3676 2.00000
134 -3.3560 2.00000
135 -3.2982 2.00000
136 -3.2757 2.00000
137 -3.2524 2.00000
138 -3.1419 2.00000
139 -3.1088 2.00000
140 -3.0677 2.00000
141 -3.0271 2.00000
142 -2.9555 2.00000
143 -2.9417 2.00000
144 -2.8367 2.00000
145 -2.6400 2.00000
146 -2.5594 2.00000
147 -2.3833 2.00000
148 -2.3762 2.00000
149 -2.2691 2.00000
150 -2.2478 2.00000
151 -2.2067 2.00000
152 -2.1811 2.00000
153 -2.1750 2.00000
154 -2.1498 2.00000
155 -2.0919 2.00000
156 -2.0804 2.00000
157 -1.9878 2.00000
158 -1.9239 2.00000
159 -1.8903 2.00000
160 -1.8430 2.00000
161 -1.8163 2.00000
162 -1.7067 2.00000
163 -1.6714 2.00000
164 -0.9442 1.13648
165 0.3419 -0.00000
166 0.3587 -0.00000
167 0.7957 -0.00000
168 0.8059 -0.00000
169 1.4788 -0.00000
170 1.5255 -0.00000
171 1.5728 -0.00000
172 1.5826 -0.00000
173 1.6065 -0.00000
174 1.6215 -0.00000
175 1.7310 -0.00000
176 1.7496 -0.00000
177 1.9079 -0.00000
178 1.9408 -0.00000
179 2.1582 -0.00000
180 2.1751 -0.00000
181 2.1918 -0.00000
182 2.2237 -0.00000
183 2.3102 -0.00000
184 2.3213 -0.00000
185 2.3286 -0.00000
186 2.3585 -0.00000
187 2.3700 -0.00000
188 2.4157 -0.00000
189 2.5343 -0.00000
190 2.5665 -0.00000
191 2.5958 -0.00000
192 2.6354 -0.00000
193 2.7474 -0.00000
194 2.8100 -0.00000
195 3.2584 -0.00000
196 3.2747 -0.00000
197 3.3546 -0.00000
198 3.3988 -0.00000
199 3.4363 -0.00000
200 3.4464 -0.00000
201 3.4844 -0.00000
202 3.5035 -0.00000
203 3.5768 -0.00000
204 3.6155 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7759 2.00000
2 -24.2835 2.00000
3 -24.2581 2.00000
4 -23.5575 2.00000
5 -22.8268 2.00000
6 -22.4160 2.00000
7 -21.7429 2.00000
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11 -21.2307 2.00000
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107 -4.5704 2.00000
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118 -3.9810 2.00000
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128 -3.4859 2.00000
129 -3.4802 2.00000
130 -3.4587 2.00000
131 -3.4200 2.00000
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134 -3.1914 2.00000
135 -3.1631 2.00000
136 -3.0109 2.00000
137 -2.9878 2.00000
138 -2.8938 2.00000
139 -2.8692 2.00000
140 -2.7938 2.00000
141 -2.7352 2.00000
142 -2.7303 2.00000
143 -2.6618 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30466.55282-36187.25915 29974.38101 38.66835 86.76301 -27.43269
Hartree 34861.37523-29807.71971 33889.40225 -1.22784 83.63343 3.20377
E(xc) -1328.28430 -1329.86084 -1327.61252 0.24259 -0.08716 -0.29814
Local -69586.57784 61729.12257-68085.18782 -36.11270 -173.10666 13.94101
n-local 889.61710 907.25057 908.66123 -0.79811 0.16277 3.77314
augment -22.20561 -20.83806 -24.24555 -0.21252 -0.06160 1.11030
Kinetic 4568.91076 4546.82228 4502.06869 -2.52712 3.90533 5.55582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0551828 -17.9256869 -17.9760570 -1.9673412 1.2091159 -0.1467840
in kB -4.6125790 -13.6550210 -13.6933907 -1.4986363 0.9210527 -0.1118137
external PRESSURE = -10.6536636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.884E+02 0.311E+02 -.454E+02 0.895E+02 -.355E+02 0.510E+01 -.108E+01 0.444E+01 0.110E-03 -.399E-03 0.825E-04
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.814E+00 -.468E+01 -.260E-05 0.218E-03 -.168E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.740E-05 0.130E-03 -.754E-05
0.393E+02 -.856E+02 -.279E+02 -.442E+02 0.867E+02 0.322E+02 0.492E+01 -.102E+01 -.430E+01 -.757E-04 -.397E-03 0.419E-04
0.997E+01 -.104E+03 0.120E+02 -.993E+01 0.108E+03 -.168E+02 0.841E-01 -.415E+01 0.523E+01 -.216E-03 -.624E-03 0.245E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.904E-05 0.133E-03 0.141E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 -.119E-04 0.216E-03 0.191E-04
-.242E+02 -.124E+03 0.229E+02 0.289E+02 0.130E+03 -.231E+02 -.475E+01 -.626E+01 0.152E+00 -.915E-04 -.624E-03 -.643E-04
0.382E+02 -.854E+02 0.298E+02 -.434E+02 0.865E+02 -.341E+02 0.522E+01 -.103E+01 0.428E+01 0.844E-04 -.422E-03 0.368E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.829E+00 -.470E+01 -.165E-04 0.214E-03 -.278E-04
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 -.175E-04 0.130E-03 0.859E-05
0.318E+02 -.848E+02 -.314E+02 -.366E+02 0.858E+02 0.357E+02 0.476E+01 -.920E+00 -.435E+01 -.201E-05 -.397E-03 0.188E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.862E+00 -.470E+01 -.102E-04 0.129E-03 0.132E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 -.177E-04 0.216E-03 0.215E-04
-.241E+00 -.497E+02 0.133E+02 0.596E+00 0.404E+02 -.150E+02 -.304E+00 0.804E+01 0.146E+01 -.522E-04 0.888E-03 0.401E-04
0.139E+02 -.597E+03 -.453E+02 -.177E+02 0.612E+03 0.435E+02 0.353E+01 -.150E+02 0.205E+01 -.486E-03 -.669E-03 0.140E-04
-.207E+03 -.825E+03 -.603E+02 0.252E+03 0.841E+03 0.536E+02 -.449E+02 -.153E+02 0.666E+01 0.267E-02 -.181E-02 0.145E-02
0.123E+03 -.868E+03 0.340E+03 -.137E+03 0.888E+03 -.377E+03 0.137E+02 -.203E+02 0.373E+02 -.166E-02 -.184E-02 -.196E-02
0.512E+02 -.807E+03 -.327E+03 -.639E+02 0.821E+03 0.370E+03 0.127E+02 -.148E+02 -.434E+02 0.907E-03 -.211E-02 0.317E-02
0.189E+03 -.773E+03 -.342E+02 -.214E+03 0.785E+03 0.425E+02 0.249E+02 -.123E+02 -.802E+01 -.279E-02 -.309E-02 -.899E-03
0.157E+02 -.832E+03 -.325E+02 -.178E+02 0.883E+03 0.412E+02 0.206E+01 -.489E+02 -.853E+01 -.190E-03 0.334E-02 0.371E-03
-.236E+03 -.684E+03 0.236E+03 0.265E+03 0.689E+03 -.251E+03 -.292E+02 -.591E+01 0.143E+02 0.710E-03 -.401E-02 -.427E-02
-----------------------------------------------------------------------------------------------
-.884E+02 0.754E+02 0.418E+02 -.114E-12 -.296E-11 0.000E+00 0.884E+02 -.753E+02 -.417E+02 -.178E-02 -.408E-01 -.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51049 7.80292 0.67496 0.001718 0.002292 0.003100
6.51590 9.76071 4.81403 0.001816 -0.003277 0.006270
0.76267 7.79423 2.08403 0.003325 -0.001340 0.003090
0.76475 9.71691 3.44188 -0.002849 0.005517 -0.004548
6.59567 13.75637 4.76485 0.018616 0.085130 0.054073
0.78913 13.61854 3.29995 -0.011603 0.024435 -0.018129
6.48871 11.63212 0.72379 -0.001238 0.003309 -0.000194
6.48289 5.82901 4.79281 0.001739 -0.000250 0.000483
0.76078 11.61710 2.07918 0.001872 0.005873 0.009760
0.73337 5.80868 3.39853 0.000666 -0.001226 -0.001729
2.64171 16.61552 5.63922 0.544716 0.651846 -0.568218
6.51636 7.81047 6.12459 -0.000342 -0.002143 -0.002183
6.50906 9.74749 10.17543 -0.004291 0.004138 0.006857
0.76554 7.84619 7.53085 0.000863 0.002413 -0.003204
0.77275 9.83976 8.81329 -0.003691 -0.006117 -0.001881
6.53594 13.61908 10.30391 -0.032025 -0.009252 0.035140
0.80049 13.74341 8.89456 -0.002954 0.045992 0.015780
6.52571 11.76436 6.06895 -0.010063 0.005045 -0.009051
6.48281 5.80971 10.21382 0.002877 0.002863 0.002473
0.77774 11.82010 7.47996 -0.001261 -0.047377 -0.033988
0.73689 5.84138 8.83159 0.002225 0.003702 -0.000994
2.67988 7.80395 0.67680 0.000021 -0.000410 0.002591
2.68531 9.74166 4.80470 -0.003485 0.001603 -0.005699
4.59589 7.80998 2.08439 0.000974 0.001122 0.001927
4.60417 9.73560 3.44451 0.003727 0.000216 0.005281
2.67330 13.67180 4.72130 0.013616 0.218493 0.062327
4.64727 13.76142 3.40574 0.028616 -0.034776 -0.091891
2.71793 11.62520 0.75059 0.003742 0.008729 0.006308
2.64758 5.81860 4.79160 0.001321 -0.000075 0.000816
4.61558 11.70274 2.17839 0.006723 -0.036060 -0.015305
4.56569 5.82328 3.40173 0.002704 0.001796 -0.000975
2.67497 7.79749 6.12174 0.002202 0.003248 -0.001053
2.69519 9.75138 10.18261 -0.002471 0.004326 0.009017
4.59451 7.82191 7.51566 0.000222 0.000930 0.002995
4.60140 9.80185 8.79828 -0.003517 0.003737 0.003509
2.71692 13.60593 10.33536 0.021224 0.004448 0.029929
4.60661 13.72024 8.86942 0.011713 0.028147 -0.012355
2.69427 11.72792 6.07317 0.014835 0.015898 0.007937
2.65301 5.81057 10.21585 0.004092 -0.000874 0.000475
4.61012 11.77985 7.48156 0.005946 0.004631 0.010221
4.56716 5.82865 8.82818 0.004263 -0.001331 -0.001968
4.54542 16.78303 8.03861 -0.086740 -0.011039 0.043099
2.45048 14.92849 5.75013 0.400433 0.164387 -0.360984
0.86763 14.93399 2.25668 0.008113 -0.046250 0.020935
2.56604 4.51084 5.85427 0.001429 -0.004070 0.000330
0.64817 4.49768 2.34021 0.000312 -0.005793 -0.002369
2.78706 14.93467 0.50659 -0.008803 -0.028561 -0.022648
0.83846 15.28952 8.46777 -0.019233 0.589027 -0.501027
2.56656 4.50653 0.44482 -0.000423 -0.004912 0.000997
0.65225 4.56227 7.73572 -0.002642 -0.000814 -0.003382
6.70245 14.96959 5.86413 0.028183 -0.067427 -0.024203
4.73669 14.97689 2.25352 -0.047952 -0.005598 0.107261
6.39551 4.52510 5.85972 0.001518 -0.004882 -0.000950
4.48340 4.51498 2.33984 0.001550 -0.004542 -0.001524
6.60548 14.95096 0.47220 0.008837 -0.025132 -0.038776
4.56381 15.12564 8.04906 0.026548 -0.135775 0.042750
6.39796 4.50576 0.44286 0.000658 -0.002507 0.001489
4.48122 4.54260 7.74061 -0.000451 -0.004578 -0.002605
0.10099 15.05564 1.60988 0.001397 -0.001214 0.015475
7.15526 4.44220 6.51214 0.002012 0.001537 0.000198
1.40659 4.40786 1.68857 0.002897 -0.001071 -0.000474
2.01872 15.04993 1.16125 0.003843 -0.000295 -0.002092
0.83084 15.89204 7.64766 0.119127 -0.503161 0.453482
7.15637 4.41328 1.09445 0.002644 -0.002006 -0.000784
1.41464 4.46386 7.08800 0.003247 -0.000720 0.000206
7.31373 15.74308 5.81808 -0.071980 -0.036030 -0.096714
3.95004 15.09146 1.62864 0.008359 -0.007525 0.030672
3.32426 4.42634 6.50785 0.002939 0.000482 -0.001666
5.24195 4.42250 1.68858 0.001798 -0.000415 -0.001650
5.84944 15.05311 1.14590 -0.011613 0.009475 0.008849
3.32528 4.41745 1.09635 0.000942 0.000369 0.001235
5.24225 4.45300 7.09004 0.002935 -0.003083 -0.000671
3.38388 19.07027 7.00981 0.049971 -1.284010 -0.222063
3.47506 17.42656 6.91324 -0.342088 -0.129308 0.220990
6.05183 17.24442 7.82273 0.117540 0.049479 -0.050458
2.07770 17.29259 4.27401 -0.408860 -0.204215 0.176054
4.13565 17.22748 9.51495 -0.007214 0.013649 0.158558
1.07814 16.78685 6.36594 -0.277420 0.016593 0.242601
3.34758 19.99873 7.17323 -0.073130 1.537531 0.249670
4.21520 16.67526 4.90491 -0.065269 -0.852961 0.053192
-----------------------------------------------------------------------------------
total drift: 0.046076 0.015634 0.079334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8196983703 eV
energy without entropy= -445.7462008352 energy(sigma->0) = -445.79519919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.918 0.170 1.792
6 0.712 0.924 0.152 1.788
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.916 0.149 1.771
11 0.598 0.894 0.456 1.948
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.774
17 0.709 0.907 0.188 1.805
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.932 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.922 0.173 1.802
27 0.712 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.769
30 0.729 0.923 0.057 1.709
31 0.707 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.153 1.776
37 0.707 0.900 0.174 1.781
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.960 0.490 2.081
43 1.246 2.942 0.006 4.194
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 1.248 2.936 0.009 4.193
48 1.238 2.954 0.007 4.199
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.947 0.009 4.198
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.141
63 0.129 0.005 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.008 0.001 0.150
74 1.014 2.071 0.007 3.092
75 1.474 3.751 0.006 5.231
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.230
78 1.471 3.749 0.004 5.223
79 1.471 3.760 0.008 5.238
80 1.479 3.710 0.004 5.193
--------------------------------------------------
tot 61.81 110.34 5.03 177.19
total amount of memory used by VASP MPI-rank0 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. 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): 826.826
User time (sec): 824.878
System time (sec): 1.948
Elapsed time (sec): 826.863
Maximum memory used (kb): 1601296.
Average memory used (kb): N/A
Minor page faults: 178591
Major page faults: 0
Voluntary context switches: 9128