./iterations/neb0_image07_iter30_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 14:55:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.661 0.520- 76 1.60 43 1.64 78 1.68 74 1.72 80 1.97
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.63 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.40
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.464 0.562- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.744- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.359 0.596 0.516- 26 1.64 11 1.64
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.603 0.776- 63 0.97 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.596 0.596 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.075 0.624 0.711- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.751 0.652- 79 0.97
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.795 0.679 0.720- 42 1.59
76 0.292 0.678 0.382- 11 1.60
77 0.547 0.680 0.878- 42 1.59
78 0.134 0.667 0.574- 11 1.68
79 0.435 0.789 0.661- 73 0.97
80 0.570 0.692 0.488- 11 1.97
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)
0.849085370 0.307652380 0.062732460
0.849644990 0.385228890 0.444494360
0.099007040 0.307381330 0.192644120
0.098988370 0.383477210 0.317552690
0.857819800 0.541842560 0.437566120
0.103613120 0.537730130 0.306706450
0.847882700 0.458890860 0.066145550
0.845451390 0.229734130 0.442144190
0.099460760 0.458619240 0.192376740
0.095252750 0.228989260 0.313820080
0.338516220 0.660576510 0.520043210
0.849566710 0.307982670 0.564879510
0.849403250 0.384338010 0.939217770
0.099295140 0.308973470 0.694319160
0.100064580 0.387356920 0.812958840
0.850777960 0.537130170 0.949727910
0.100858450 0.542072570 0.823553730
0.850900410 0.464221160 0.560841290
0.845474870 0.228991220 0.942593270
0.100188740 0.465845350 0.691466250
0.095602430 0.230070420 0.814922050
0.349111450 0.307642640 0.062824320
0.349669790 0.385024990 0.443605420
0.599161370 0.307811500 0.192634260
0.600228040 0.383772590 0.318048970
0.354124400 0.541707950 0.434512500
0.606609670 0.540017410 0.310546860
0.352651980 0.458855290 0.067909860
0.345241640 0.229475740 0.441969080
0.601722740 0.460094300 0.197052440
0.595402710 0.229368060 0.313927960
0.348816250 0.307771370 0.564700250
0.350477830 0.384479270 0.939818720
0.599133900 0.308387850 0.693538410
0.599892750 0.386456370 0.812159900
0.350639000 0.536861050 0.951691850
0.599357820 0.539932680 0.823233960
0.350769580 0.464123680 0.561715160
0.345574230 0.228984300 0.942719690
0.601130400 0.464677460 0.691671520
0.595462780 0.229710720 0.814738460
0.599448000 0.660154310 0.744241630
0.358902980 0.596199900 0.515590740
0.112283340 0.589599240 0.210006930
0.334469070 0.178019420 0.540629570
0.084147510 0.177244430 0.215975100
0.363826390 0.589137710 0.046476660
0.123747910 0.602954410 0.776069070
0.334336940 0.177419500 0.041049540
0.084512340 0.179391890 0.714126760
0.862725480 0.592543170 0.534186780
0.614535210 0.591076820 0.211784010
0.834235410 0.178363080 0.541015200
0.584561270 0.177678870 0.215915700
0.861812980 0.589793590 0.043757140
0.596298290 0.595721260 0.744265970
0.834436380 0.177431070 0.040919400
0.584341410 0.178838870 0.714493970
0.012632340 0.593783540 0.149925440
0.933421350 0.175155700 0.601240920
0.183154160 0.173759930 0.155832210
0.263286260 0.593766150 0.105941000
0.075164860 0.624495230 0.710519920
0.933400880 0.173905900 0.101106870
0.184019110 0.175719550 0.654304680
0.947261970 0.621367000 0.526519610
0.514391970 0.594507110 0.151469130
0.433521720 0.174682540 0.600887220
0.683511380 0.174129940 0.155735930
0.763162030 0.594051720 0.104696220
0.433357910 0.173995020 0.101208030
0.683677710 0.175431700 0.654433540
0.439172360 0.750842840 0.652304910
0.450272680 0.686138120 0.643818870
0.794564060 0.678955020 0.720081420
0.291983650 0.677648170 0.381818440
0.547224090 0.680361210 0.878269520
0.133868310 0.667037870 0.574284170
0.434594300 0.788830620 0.661349620
0.569745300 0.692042210 0.488274080
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)
0.84908537 0.30765238 0.06273246
0.84964499 0.38522889 0.44449436
0.09900704 0.30738133 0.19264412
0.09898837 0.38347721 0.31755269
0.85781980 0.54184256 0.43756612
0.10361312 0.53773013 0.30670645
0.84788270 0.45889086 0.06614555
0.84545139 0.22973413 0.44214419
0.09946076 0.45861924 0.19237674
0.09525275 0.22898926 0.31382008
0.33851622 0.66057651 0.52004321
0.84956671 0.30798267 0.56487951
0.84940325 0.38433801 0.93921777
0.09929514 0.30897347 0.69431916
0.10006458 0.38735692 0.81295884
0.85077796 0.53713017 0.94972791
0.10085845 0.54207257 0.82355373
0.85090041 0.46422116 0.56084129
0.84547487 0.22899122 0.94259327
0.10018874 0.46584535 0.69146625
0.09560243 0.23007042 0.81492205
0.34911145 0.30764264 0.06282432
0.34966979 0.38502499 0.44360542
0.59916137 0.30781150 0.19263426
0.60022804 0.38377259 0.31804897
0.35412440 0.54170795 0.43451250
0.60660967 0.54001741 0.31054686
0.35265198 0.45885529 0.06790986
0.34524164 0.22947574 0.44196908
0.60172274 0.46009430 0.19705244
0.59540271 0.22936806 0.31392796
0.34881625 0.30777137 0.56470025
0.35047783 0.38447927 0.93981872
0.59913390 0.30838785 0.69353841
0.59989275 0.38645637 0.81215990
0.35063900 0.53686105 0.95169185
0.59935782 0.53993268 0.82323396
0.35076958 0.46412368 0.56171516
0.34557423 0.22898430 0.94271969
0.60113040 0.46467746 0.69167152
0.59546278 0.22971072 0.81473846
0.59944800 0.66015431 0.74424163
0.35890298 0.59619990 0.51559074
0.11228334 0.58959924 0.21000693
0.33446907 0.17801942 0.54062957
0.08414751 0.17724443 0.21597510
0.36382639 0.58913771 0.04647666
0.12374791 0.60295441 0.77606907
0.33433694 0.17741950 0.04104954
0.08451234 0.17939189 0.71412676
0.86272548 0.59254317 0.53418678
0.61453521 0.59107682 0.21178401
0.83423541 0.17836308 0.54101520
0.58456127 0.17767887 0.21591570
0.86181298 0.58979359 0.04375714
0.59629829 0.59572126 0.74426597
0.83443638 0.17743107 0.04091940
0.58434141 0.17883887 0.71449397
0.01263234 0.59378354 0.14992544
0.93342135 0.17515570 0.60124092
0.18315416 0.17375993 0.15583221
0.26328626 0.59376615 0.10594100
0.07516486 0.62449523 0.71051992
0.93340088 0.17390590 0.10110687
0.18401911 0.17571955 0.65430468
0.94726197 0.62136700 0.52651961
0.51439197 0.59450711 0.15146913
0.43352172 0.17468254 0.60088722
0.68351138 0.17412994 0.15573593
0.76316203 0.59405172 0.10469622
0.43335791 0.17399502 0.10120803
0.68367771 0.17543170 0.65443354
0.43917236 0.75084284 0.65230491
0.45027268 0.68613812 0.64381887
0.79456406 0.67895502 0.72008142
0.29198365 0.67764817 0.38181844
0.54722409 0.68036121 0.87826952
0.13386831 0.66703787 0.57428417
0.43459430 0.78883062 0.66134962
0.56974530 0.69204221 0.48827408
position of ions in cartesian coordinates (Angst):
6.50662610 7.79166571 0.67984798
6.51091452 9.75638391 4.81710095
0.75870085 7.78480104 2.08773442
0.75855778 9.71202052 3.44140107
6.57355891 13.72281304 4.74201781
0.79399770 13.61866082 3.32385754
6.49740992 11.62196170 0.71683652
6.47877855 5.81829252 4.79163154
0.76217775 11.61508260 2.08483675
0.72993135 5.79942780 3.40094980
2.59408365 16.72989281 5.63584348
6.51031466 7.80003070 6.12174612
6.50906205 9.73382131 10.17854717
0.76090859 7.82512390 7.52451726
0.76680488 9.81027883 8.81024632
6.51959659 13.60346611 10.29244829
0.77288839 13.72863832 8.92506590
6.52053493 11.75695794 6.07798288
6.47895848 5.79947744 10.21512834
0.76775633 11.79809250 7.49359953
0.73261098 5.82680947 8.83152214
2.67527595 7.79141903 0.68084349
2.67955457 9.75121990 4.80746727
4.59143349 7.79569561 2.08762756
4.59960749 9.71950137 3.44677938
2.71369069 13.71940388 4.70892494
4.64851056 13.67658893 3.36547706
2.70240739 11.62106085 0.73595681
2.64562121 5.81174849 4.78973383
4.61106153 11.65244026 2.13550853
4.56263051 5.80902136 3.40211892
2.67301381 7.79467927 6.11980343
2.68574666 9.73739889 10.18505982
4.59122299 7.81029237 7.51605607
4.59703813 9.78747132 8.80158800
2.68698172 13.59665032 10.31373202
4.59293891 13.67444304 8.92160047
2.68798237 11.75448914 6.08745323
2.64816988 5.79930218 10.21649839
4.60652237 11.76851429 7.49582410
4.56309083 5.81769964 8.82953252
4.59362997 16.71920009 8.06554005
2.75030943 15.09947791 5.58759090
0.86043846 14.93230827 2.27589970
2.56306993 4.50855543 5.85894321
0.64483078 4.48892788 2.34057831
2.78803801 14.92061947 0.50367965
0.94829261 15.27054398 8.41046229
2.56205740 4.49336174 0.44486454
0.64762651 4.54331488 7.73917737
6.61115163 15.00686683 5.78912102
4.70924477 14.96972976 2.29515838
6.39282937 4.51725904 5.86312239
4.47955147 4.49993060 2.33993458
6.60415905 14.93723042 0.47420750
4.56949343 15.08735578 8.06580383
6.39436942 4.49365477 0.44345418
4.47786666 4.52930899 7.74315692
0.09680288 15.03828069 1.62478097
7.15290115 4.43602829 6.51580417
1.40352864 4.40067874 1.68879418
2.01758894 15.03784027 1.14811016
0.57599584 15.81609109 7.70008911
7.15274428 4.40437560 1.09572144
1.41015684 4.45030847 7.09086994
7.25896320 15.73686492 5.70602991
3.94183711 15.05660597 1.64151034
3.32212029 4.42404494 6.51197103
5.23781606 4.41004969 1.68775076
5.84818695 15.04507267 1.13462016
3.32086500 4.40663268 1.09681774
5.23909066 4.44301832 7.09226643
3.36542171 19.01599593 7.06919791
3.45048457 17.37727125 6.97723249
6.08882385 17.19535063 7.80370957
2.23749991 17.16225308 4.13786571
4.19343292 17.23096408 9.51803514
1.02584625 16.89353450 6.22366686
3.33033958 19.97808205 7.16721778
4.36601521 17.52679942 5.29155316
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2357
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102627E+04 (-0.1160384E+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 = 23620.70141580
-Hartree energ DENC = -37796.08749763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16006787
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01515406
eigenvalues EBANDS = -532.24945048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.62704250 eV
energy without entropy = 2102.61188844 energy(sigma->0) = 2102.62199115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241083E+04 (-0.2152439E+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 = 23620.70141580
-Hartree energ DENC = -37796.08749763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16006787
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01013713
eigenvalues EBANDS = -2773.32711244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.45563639 eV
energy without entropy = -138.46577352 energy(sigma->0) = -138.45901544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3262141E+03 (-0.3214514E+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 = 23620.70141580
-Hartree energ DENC = -37796.08749763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16006787
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03040079
eigenvalues EBANDS = -3099.50067657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.66973844 eV
energy without entropy = -464.63933765 energy(sigma->0) = -464.65960484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1269600E+02 (-0.1264884E+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 = 23620.70141580
-Hartree energ DENC = -37796.08749763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16006787
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03084348
eigenvalues EBANDS = -3112.19622917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.36573372 eV
energy without entropy = -477.33489024 energy(sigma->0) = -477.35545256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4779642E+00 (-0.4776692E+00)
number of electron 325.9999928 magnetization
augmentation part 12.2477288 magnetization
Broyden mixing:
rms(total) = 0.42948E+01 rms(broyden)= 0.42915E+01
rms(prec ) = 0.44889E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -37796.08749763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16006787
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03088562
eigenvalues EBANDS = -3112.67415124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.84369793 eV
energy without entropy = -477.81281232 energy(sigma->0) = -477.83340273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2950651E+02 (-0.1475180E+02)
number of electron 325.9999942 magnetization
augmentation part 9.3833651 magnetization
Broyden mixing:
rms(total) = 0.27236E+01 rms(broyden)= 0.27210E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38204.43102421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66606307
PAW double counting = 19908.84449168 -19239.98714829
entropy T*S EENTRO = 0.04666459
eigenvalues EBANDS = -2695.05952134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.33718450 eV
energy without entropy = -448.38384909 energy(sigma->0) = -448.35273936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2623415E+01 (-0.2437996E+01)
number of electron 325.9999944 magnetization
augmentation part 8.8934884 magnetization
Broyden mixing:
rms(total) = 0.12466E+01 rms(broyden)= 0.12463E+01
rms(prec ) = 0.12752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38246.60270925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41575322
PAW double counting = 26868.32485300 -26199.28537861
entropy T*S EENTRO = -0.02672789
eigenvalues EBANDS = -2654.12284950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71376903 eV
energy without entropy = -445.68704114 energy(sigma->0) = -445.70485973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4742208E-01 (-0.7231481E+00)
number of electron 325.9999940 magnetization
augmentation part 9.4717959 magnetization
Broyden mixing:
rms(total) = 0.94336E+00 rms(broyden)= 0.93930E+00
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
1.6249 0.7989 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38253.76871134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.14040930
PAW double counting = 30799.30746688 -30129.66626292
entropy T*S EENTRO = 0.00099846
eigenvalues EBANDS = -2649.26353734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66634695 eV
energy without entropy = -445.66734541 energy(sigma->0) = -445.66667977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1202180E+01 (-0.2188560E+01)
number of electron 325.9999945 magnetization
augmentation part 9.0657858 magnetization
Broyden mixing:
rms(total) = 0.72271E+00 rms(broyden)= 0.71638E+00
rms(prec ) = 0.77983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.1726 0.9002 0.9002 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38283.25914537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21826772
PAW double counting = 32802.57497729 -32133.37292826
entropy T*S EENTRO = 0.01933820
eigenvalues EBANDS = -2623.63232660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.86852702 eV
energy without entropy = -446.88786522 energy(sigma->0) = -446.87497309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4053418E+00 (-0.1181026E+00)
number of electron 325.9999945 magnetization
augmentation part 9.0147029 magnetization
Broyden mixing:
rms(total) = 0.62293E+00 rms(broyden)= 0.62272E+00
rms(prec ) = 0.69471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.2697 1.0556 1.0556 0.6004 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38306.00220366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37123469
PAW double counting = 34625.15879817 -33956.00956624
entropy T*S EENTRO = 0.00386692
eigenvalues EBANDS = -2602.56860507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46318519 eV
energy without entropy = -446.46705211 energy(sigma->0) = -446.46447416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1019458E+01 (-0.1101264E+00)
number of electron 325.9999945 magnetization
augmentation part 9.0447543 magnetization
Broyden mixing:
rms(total) = 0.43246E+00 rms(broyden)= 0.43235E+00
rms(prec ) = 0.49447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.4048 1.1199 1.1199 0.7086 0.7086 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38306.64693627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36804521
PAW double counting = 34597.94710241 -33928.48593831
entropy T*S EENTRO = 0.02079555
eigenvalues EBANDS = -2601.23008545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44372685 eV
energy without entropy = -445.46452241 energy(sigma->0) = -445.45065870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2630166E+00 (-0.7319170E-01)
number of electron 325.9999944 magnetization
augmentation part 9.1664360 magnetization
Broyden mixing:
rms(total) = 0.13002E+00 rms(broyden)= 0.12794E+00
rms(prec ) = 0.14604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
2.4341 0.7718 0.7718 1.0709 1.0709 0.8657 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38309.30521341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45756713
PAW double counting = 34643.76175354 -33974.19063767
entropy T*S EENTRO = -0.01995305
eigenvalues EBANDS = -2598.46751684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18071029 eV
energy without entropy = -445.16075723 energy(sigma->0) = -445.17405927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1583560E-01 (-0.8609129E-02)
number of electron 325.9999944 magnetization
augmentation part 9.1897231 magnetization
Broyden mixing:
rms(total) = 0.10040E+00 rms(broyden)= 0.10018E+00
rms(prec ) = 0.11436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.4567 1.4491 0.9313 0.9313 0.8278 0.8278 0.6884 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38310.98662459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61404419
PAW double counting = 34677.22650854 -34007.66167516
entropy T*S EENTRO = -0.02362256
eigenvalues EBANDS = -2596.94846631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19654588 eV
energy without entropy = -445.17292333 energy(sigma->0) = -445.18867170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2020935E-02 (-0.1375081E-02)
number of electron 325.9999943 magnetization
augmentation part 9.2001628 magnetization
Broyden mixing:
rms(total) = 0.40449E-01 rms(broyden)= 0.39622E-01
rms(prec ) = 0.44131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.5429 2.0255 1.0974 1.0974 0.8270 0.8270 0.7665 0.7665 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38313.14521293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75054737
PAW double counting = 34731.65726463 -34062.11802092
entropy T*S EENTRO = -0.03778200
eigenvalues EBANDS = -2594.88461110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19452495 eV
energy without entropy = -445.15674295 energy(sigma->0) = -445.18193095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1521491E-01 (-0.2087240E-02)
number of electron 325.9999944 magnetization
augmentation part 9.1633782 magnetization
Broyden mixing:
rms(total) = 0.10158E+00 rms(broyden)= 0.10143E+00
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.5601 2.5601 1.1039 1.1039 0.8410 0.8410 0.7765 0.6775 0.6775 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38315.79718491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93845993
PAW double counting = 34776.70226472 -34107.18105066
entropy T*S EENTRO = -0.02267519
eigenvalues EBANDS = -2592.43284375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20973986 eV
energy without entropy = -445.18706467 energy(sigma->0) = -445.20218146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8773736E-02 (-0.5347356E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1941702 magnetization
Broyden mixing:
rms(total) = 0.24539E-01 rms(broyden)= 0.23398E-01
rms(prec ) = 0.26405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.5146 2.4548 1.0222 1.0222 1.0497 1.0497 0.8512 0.8512 0.6322 0.6322
0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.52873032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94131065
PAW double counting = 34744.42695607 -34074.88683208
entropy T*S EENTRO = -0.03967508
eigenvalues EBANDS = -2591.69728537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20096612 eV
energy without entropy = -445.16129104 energy(sigma->0) = -445.18774109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4427911E-02 (-0.7304179E-03)
number of electron 325.9999943 magnetization
augmentation part 9.2243622 magnetization
Broyden mixing:
rms(total) = 0.53899E-01 rms(broyden)= 0.53373E-01
rms(prec ) = 0.61358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.5197 2.4506 1.0212 1.0212 1.0499 1.0499 0.8516 0.8516 0.6329 0.6329
0.4656 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.64861793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91462668
PAW double counting = 34711.12037414 -34041.55619545
entropy T*S EENTRO = -0.05141691
eigenvalues EBANDS = -2591.56745455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20539403 eV
energy without entropy = -445.15397712 energy(sigma->0) = -445.18825506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5029295E-03 (-0.1448341E-03)
number of electron 325.9999943 magnetization
augmentation part 9.2262991 magnetization
Broyden mixing:
rms(total) = 0.49285E-01 rms(broyden)= 0.49275E-01
rms(prec ) = 0.56531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
2.6782 2.2750 0.9877 0.9877 1.0709 1.0709 0.9025 0.9025 0.6241 0.6241
0.4751 0.6296 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.65630989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91451379
PAW double counting = 34708.29172471 -34038.72837966
entropy T*S EENTRO = -0.05058457
eigenvalues EBANDS = -2591.55914549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20489110 eV
energy without entropy = -445.15430654 energy(sigma->0) = -445.18802958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8387480E-03 (-0.6102617E-04)
number of electron 325.9999943 magnetization
augmentation part 9.2173914 magnetization
Broyden mixing:
rms(total) = 0.27596E-01 rms(broyden)= 0.27534E-01
rms(prec ) = 0.31840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.9558 2.3292 1.0034 1.0034 1.0370 1.0370 1.2808 1.1988 0.8062 0.8062
0.7065 0.4785 0.5984 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.00307044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93867827
PAW double counting = 34728.97648297 -34059.42426579
entropy T*S EENTRO = -0.04686577
eigenvalues EBANDS = -2591.22830160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20405235 eV
energy without entropy = -445.15718659 energy(sigma->0) = -445.18843043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3089665E-02 (-0.4049043E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1955745 magnetization
Broyden mixing:
rms(total) = 0.28527E-01 rms(broyden)= 0.28106E-01
rms(prec ) = 0.30970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
3.5364 2.5123 1.7911 1.2032 1.2032 0.8107 0.8107 0.8400 0.8400 0.9677
0.8810 0.8810 0.4785 0.5870 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.88034545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99911298
PAW double counting = 34766.13692810 -34096.61486783
entropy T*S EENTRO = -0.03717005
eigenvalues EBANDS = -2590.39408977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20714202 eV
energy without entropy = -445.16997197 energy(sigma->0) = -445.19475200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1322734E-02 (-0.1143408E-03)
number of electron 325.9999943 magnetization
augmentation part 9.2028969 magnetization
Broyden mixing:
rms(total) = 0.12394E-01 rms(broyden)= 0.12381E-01
rms(prec ) = 0.13200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
3.3847 2.4696 1.6058 1.6058 0.8534 0.8534 1.0909 1.0909 0.8995 0.8995
0.7951 0.7951 0.7950 0.4784 0.5866 0.5866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.78434024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98402560
PAW double counting = 34736.30296731 -34066.77017174
entropy T*S EENTRO = -0.04054528
eigenvalues EBANDS = -2590.48369041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20846475 eV
energy without entropy = -445.16791948 energy(sigma->0) = -445.19494966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2763245E-03 (-0.6553661E-04)
number of electron 325.9999943 magnetization
augmentation part 9.2044812 magnetization
Broyden mixing:
rms(total) = 0.10855E-01 rms(broyden)= 0.10851E-01
rms(prec ) = 0.12090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
3.3416 2.4805 1.6267 1.6267 0.8513 0.8513 1.0929 1.0929 0.8892 0.8892
0.7964 0.7964 0.4790 0.6087 0.6087 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.58441404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97693670
PAW double counting = 34724.65548233 -34055.11824955
entropy T*S EENTRO = -0.03978466
eigenvalues EBANDS = -2590.68200186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20874108 eV
energy without entropy = -445.16895642 energy(sigma->0) = -445.19547953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1195800E-03 (-0.3921892E-05)
number of electron 325.9999943 magnetization
augmentation part 9.2046939 magnetization
Broyden mixing:
rms(total) = 0.90510E-02 rms(broyden)= 0.90503E-02
rms(prec ) = 0.10045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
3.5196 2.4626 1.6484 1.3131 1.3131 0.9316 0.9316 1.1309 1.1309 1.1514
0.8434 0.8434 0.8787 0.8555 0.8555 0.4785 0.5853 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.53026461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97535189
PAW double counting = 34724.70124188 -34055.16495429
entropy T*S EENTRO = -0.04016432
eigenvalues EBANDS = -2590.73336123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20886066 eV
energy without entropy = -445.16869634 energy(sigma->0) = -445.19547255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7793470E-03 (-0.1443122E-04)
number of electron 325.9999943 magnetization
augmentation part 9.2045489 magnetization
Broyden mixing:
rms(total) = 0.91341E-02 rms(broyden)= 0.91337E-02
rms(prec ) = 0.10140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.0775 2.5908 2.5908 1.6666 1.6666 0.8865 0.8865 0.9699 0.9699 1.0410
1.0410 0.8347 0.8347 0.7904 0.7904 0.7692 0.4786 0.5889 0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.37178948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97292218
PAW double counting = 34723.13352280 -34053.59820324
entropy T*S EENTRO = -0.04001237
eigenvalues EBANDS = -2590.88936988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20964001 eV
energy without entropy = -445.16962763 energy(sigma->0) = -445.19630255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4626429E-03 (-0.2432073E-04)
number of electron 325.9999943 magnetization
augmentation part 9.2074899 magnetization
Broyden mixing:
rms(total) = 0.38187E-02 rms(broyden)= 0.37979E-02
rms(prec ) = 0.42077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
3.6516 2.6000 1.8940 1.8940 1.8582 0.8865 0.8865 1.0299 1.0299 1.0259
1.0259 0.8574 0.8574 0.8378 0.8378 0.8551 0.4786 0.5879 0.5879 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38317.08469218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95827763
PAW double counting = 34708.24935045 -34038.70797097
entropy T*S EENTRO = -0.04093086
eigenvalues EBANDS = -2591.16742671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21010265 eV
energy without entropy = -445.16917179 energy(sigma->0) = -445.19645903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2510057E-03 (-0.1490700E-04)
number of electron 325.9999943 magnetization
augmentation part 9.2102774 magnetization
Broyden mixing:
rms(total) = 0.61331E-02 rms(broyden)= 0.60817E-02
rms(prec ) = 0.67422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
3.5366 3.5366 2.4133 1.7433 1.7433 0.8983 0.8983 1.0921 1.0921 1.0548
1.0548 0.8639 0.8639 0.8385 0.8385 0.8136 0.4786 0.5878 0.5878 0.6574
0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.99842921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95505554
PAW double counting = 34703.37769821 -34033.83341026
entropy T*S EENTRO = -0.04248097
eigenvalues EBANDS = -2591.25207698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21035365 eV
energy without entropy = -445.16787269 energy(sigma->0) = -445.19619333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1852926E-03 (-0.9362539E-05)
number of electron 325.9999943 magnetization
augmentation part 9.2107677 magnetization
Broyden mixing:
rms(total) = 0.66188E-02 rms(broyden)= 0.66182E-02
rms(prec ) = 0.70850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
5.0151 2.9117 2.3008 1.9172 1.9172 1.1482 1.1482 0.8867 0.8867 0.9449
0.9449 1.0330 1.0330 0.7857 0.7857 0.8547 0.8547 0.4786 0.5850 0.5850
0.6410 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.85074797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94980795
PAW double counting = 34700.52358850 -34030.97574926
entropy T*S EENTRO = -0.04225298
eigenvalues EBANDS = -2591.39847518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21053895 eV
energy without entropy = -445.16828596 energy(sigma->0) = -445.19645462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.3589191E-04 (-0.2781479E-05)
number of electron 325.9999943 magnetization
augmentation part 9.2104812 magnetization
Broyden mixing:
rms(total) = 0.55507E-02 rms(broyden)= 0.55504E-02
rms(prec ) = 0.61198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
5.9286 2.8484 2.1898 2.1898 2.2756 1.2930 1.2930 0.8883 0.8883 1.1140
1.1140 0.9124 0.9124 0.8390 0.8390 0.8705 0.8705 0.5875 0.5875 0.4786
0.7363 0.6294 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.88733553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95320467
PAW double counting = 34706.33275546 -34036.78598188
entropy T*S EENTRO = -0.04234030
eigenvalues EBANDS = -2591.36416727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21057484 eV
energy without entropy = -445.16823454 energy(sigma->0) = -445.19646141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3416875E-04 (-0.6622793E-05)
number of electron 325.9999943 magnetization
augmentation part 9.2097438 magnetization
Broyden mixing:
rms(total) = 0.38487E-02 rms(broyden)= 0.38483E-02
rms(prec ) = 0.44187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
6.3633 2.8069 2.4453 2.1076 2.1076 1.3104 1.3104 0.8883 0.8883 1.0274
1.0274 0.9641 0.9641 0.8785 0.8785 0.8134 0.8134 0.8143 0.8143 0.4786
0.5856 0.5856 0.6275 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.90997701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95787523
PAW double counting = 34714.67538855 -34045.13026158
entropy T*S EENTRO = -0.04224386
eigenvalues EBANDS = -2591.34468034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21060901 eV
energy without entropy = -445.16836515 energy(sigma->0) = -445.19652772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2215424E-05 (-0.5613492E-06)
number of electron 325.9999943 magnetization
augmentation part 9.2097438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.70141580
-Hartree energ DENC = -38316.90975174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95916438
PAW double counting = 34714.78777615 -34045.24331576
entropy T*S EENTRO = -0.04173016
eigenvalues EBANDS = -2591.34604408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21061122 eV
energy without entropy = -445.16888106 energy(sigma->0) = -445.19670117
--------------------------------------------------------------------------------------------------------
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 -89.7195 2 -89.7484 3 -89.7163 4 -89.7226 5 -89.8728
6 -89.8582 7 -89.5844 8 -90.0685 9 -89.5990 10 -90.0608
11 -90.6477 12 -89.6942 13 -89.7328 14 -89.7158 15 -89.8075
16 -89.8440 17 -89.8922 18 -89.7079 19 -90.0549 20 -89.7488
21 -90.0691 22 -89.7186 23 -89.7782 24 -89.7203 25 -89.7171
26 -89.9580 27 -89.8599 28 -89.5672 29 -90.0749 30 -89.5989
31 -90.0628 32 -89.7049 33 -89.7367 34 -89.7026 35 -89.7778
36 -89.8255 37 -90.0187 38 -89.7502 39 -90.0554 40 -89.7513
41 -90.0659 42 -90.5805 43 -76.5134 44 -76.6349 45 -76.8588
46 -76.8555 47 -76.5815 48 -76.3469 49 -76.8564 50 -76.8623
51 -76.4162 52 -76.6272 53 -76.8494 54 -76.8547 55 -76.6440
56 -76.6174 57 -76.8568 58 -76.8523 59 -39.8514 60 -40.1640
61 -40.1926 62 -39.7648 63 -40.2411 64 -40.1896 65 -40.1697
66 -40.2531 67 -39.7848 68 -40.1751 69 -40.1896 70 -39.8420
71 -40.1919 72 -40.1615 73 -38.1492 74 -69.2387 75 -80.8266
76 -80.2656 77 -80.6627 78 -80.6016 79 -78.1325 80 -79.9450
E-fermi : -0.7347 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2086 2.00000
2 -24.9038 2.00000
3 -24.6727 2.00000
4 -24.2598 2.00000
5 -23.2915 2.00000
6 -22.4659 2.00000
7 -21.5950 2.00000
8 -21.5511 2.00000
9 -21.4418 2.00000
10 -21.0649 2.00000
11 -21.0625 2.00000
12 -21.0613 2.00000
13 -21.0587 2.00000
14 -20.8602 2.00000
15 -20.8441 2.00000
16 -20.7219 2.00000
17 -20.6533 2.00000
18 -20.6248 2.00000
19 -20.5784 2.00000
20 -20.5683 2.00000
21 -20.5650 2.00000
22 -20.2852 2.00000
23 -15.7824 2.00000
24 -12.2391 2.00000
25 -11.5638 2.00000
26 -11.2500 2.00000
27 -11.1626 2.00000
28 -10.8672 2.00000
29 -10.8208 2.00000
30 -10.6104 2.00000
31 -10.5346 2.00000
32 -10.3519 2.00000
33 -10.3132 2.00000
34 -10.2136 2.00000
35 -10.1916 2.00000
36 -10.1179 2.00000
37 -10.0904 2.00000
38 -9.9784 2.00000
39 -9.9220 2.00000
40 -9.9138 2.00000
41 -9.6280 2.00000
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44 -9.4918 2.00000
45 -9.3882 2.00000
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48 -9.0409 2.00000
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50 -8.7616 2.00000
51 -8.7330 2.00000
52 -8.6065 2.00000
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55 -8.2622 2.00000
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60 -7.6706 2.00000
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63 -7.4944 2.00000
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66 -7.0142 2.00000
67 -6.9902 2.00000
68 -6.9156 2.00000
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70 -6.8397 2.00000
71 -6.8022 2.00000
72 -6.7506 2.00000
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74 -6.6052 2.00000
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77 -6.3803 2.00000
78 -6.2276 2.00000
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80 -6.1276 2.00000
81 -5.9657 2.00000
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84 -5.6866 2.00000
85 -5.6827 2.00000
86 -5.6138 2.00000
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91 -5.4405 2.00000
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93 -5.1855 2.00000
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95 -5.0590 2.00000
96 -4.9695 2.00000
97 -4.8898 2.00000
98 -4.8803 2.00000
99 -4.8769 2.00000
100 -4.8443 2.00000
101 -4.7312 2.00000
102 -4.6950 2.00000
103 -4.6539 2.00000
104 -4.6021 2.00000
105 -4.5971 2.00000
106 -4.5585 2.00000
107 -4.5211 2.00000
108 -4.5049 2.00000
109 -4.4820 2.00000
110 -4.4531 2.00000
111 -4.3888 2.00000
112 -4.3413 2.00000
113 -4.3258 2.00000
114 -4.3142 2.00000
115 -4.2443 2.00000
116 -4.2070 2.00000
117 -4.1843 2.00000
118 -4.1167 2.00000
119 -4.0566 2.00000
120 -3.9863 2.00000
121 -3.9819 2.00000
122 -3.9435 2.00000
123 -3.9157 2.00000
124 -3.8541 2.00000
125 -3.6914 2.00000
126 -3.6388 2.00000
127 -3.5993 2.00000
128 -3.5875 2.00000
129 -3.5700 2.00000
130 -3.4989 2.00000
131 -3.4192 2.00000
132 -3.3764 2.00000
133 -3.3607 2.00000
134 -3.3198 2.00000
135 -3.3074 2.00000
136 -3.0688 2.00000
137 -3.0369 2.00000
138 -2.5300 2.00000
139 -2.5150 2.00000
140 -2.5042 2.00000
141 -2.3736 2.00000
142 -2.3332 2.00000
143 -2.3216 2.00000
144 -2.2537 2.00000
145 -2.2319 2.00000
146 -2.2108 2.00000
147 -2.2061 2.00000
148 -2.1666 2.00000
149 -2.1293 2.00000
150 -2.1160 2.00000
151 -2.0930 2.00000
152 -2.0642 2.00000
153 -1.9576 2.00000
154 -1.9211 2.00000
155 -1.8401 2.00000
156 -1.8256 2.00000
157 -1.7093 2.00000
158 -1.6390 2.00000
159 -1.5122 2.00000
160 -1.3234 2.00026
161 -1.0318 2.05660
162 -0.8323 1.72683
163 -0.6889 0.62284
164 -0.5135 -0.06586
165 0.4304 -0.00000
166 0.7530 -0.00000
167 0.7590 -0.00000
168 0.8143 -0.00000
169 0.8251 -0.00000
170 0.8290 -0.00000
171 1.0065 -0.00000
172 1.0320 -0.00000
173 1.0819 -0.00000
174 1.1040 -0.00000
175 1.1586 -0.00000
176 1.3098 -0.00000
177 1.3329 -0.00000
178 1.4894 -0.00000
179 1.6786 -0.00000
180 1.7197 -0.00000
181 1.8164 -0.00000
182 1.8283 -0.00000
183 2.1844 -0.00000
184 2.1935 -0.00000
185 2.2570 -0.00000
186 2.3425 -0.00000
187 2.3718 -0.00000
188 2.4003 -0.00000
189 2.5162 -0.00000
190 2.5489 -0.00000
191 2.5848 -0.00000
192 2.6019 -0.00000
193 2.6442 -0.00000
194 2.6769 -0.00000
195 2.7144 -0.00000
196 2.9184 -0.00000
197 2.9283 -0.00000
198 2.9816 -0.00000
199 3.1056 -0.00000
200 3.2198 -0.00000
201 3.2794 -0.00000
202 3.2976 -0.00000
203 3.3131 -0.00000
204 3.3328 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2069 2.00000
2 -24.9044 2.00000
3 -24.6725 2.00000
4 -24.2589 2.00000
5 -23.2908 2.00000
6 -22.4649 2.00000
7 -21.4389 2.00000
8 -21.4355 2.00000
9 -21.4048 2.00000
10 -21.4021 2.00000
11 -21.2824 2.00000
12 -21.2526 2.00000
13 -20.7458 2.00000
14 -20.7425 2.00000
15 -20.7131 2.00000
16 -20.7074 2.00000
17 -20.7031 2.00000
18 -20.6659 2.00000
19 -20.5789 2.00000
20 -20.5693 2.00000
21 -20.4623 2.00000
22 -20.4260 2.00000
23 -15.7814 2.00000
24 -11.7139 2.00000
25 -11.7028 2.00000
26 -11.0884 2.00000
27 -11.0835 2.00000
28 -10.8859 2.00000
29 -10.8293 2.00000
30 -10.7053 2.00000
31 -10.6947 2.00000
32 -10.6604 2.00000
33 -10.5480 2.00000
34 -10.4418 2.00000
35 -10.4196 2.00000
36 -10.2593 2.00000
37 -10.1819 2.00000
38 -10.1649 2.00000
39 -10.1564 2.00000
40 -9.6910 2.00000
41 -9.6185 2.00000
42 -9.5905 2.00000
43 -9.4700 2.00000
44 -9.4485 2.00000
45 -9.3459 2.00000
46 -9.2794 2.00000
47 -9.2728 2.00000
48 -9.2702 2.00000
49 -9.2030 2.00000
50 -8.6624 2.00000
51 -8.5583 2.00000
52 -8.5551 2.00000
53 -8.3364 2.00000
54 -8.3271 2.00000
55 -8.2602 2.00000
56 -8.1742 2.00000
57 -7.9746 2.00000
58 -7.8150 2.00000
59 -7.7000 2.00000
60 -7.4240 2.00000
61 -7.4140 2.00000
62 -7.3651 2.00000
63 -7.3318 2.00000
64 -7.2689 2.00000
65 -7.2106 2.00000
66 -7.1628 2.00000
67 -6.9561 2.00000
68 -6.8307 2.00000
69 -6.7633 2.00000
70 -6.7240 2.00000
71 -6.5423 2.00000
72 -6.5214 2.00000
73 -6.3825 2.00000
74 -6.3549 2.00000
75 -6.2495 2.00000
76 -6.0381 2.00000
77 -5.9224 2.00000
78 -5.8836 2.00000
79 -5.8521 2.00000
80 -5.8207 2.00000
81 -5.7902 2.00000
82 -5.7611 2.00000
83 -5.6965 2.00000
84 -5.6430 2.00000
85 -5.5688 2.00000
86 -5.5365 2.00000
87 -5.4222 2.00000
88 -5.3621 2.00000
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90 -5.3098 2.00000
91 -5.2666 2.00000
92 -5.2516 2.00000
93 -5.2443 2.00000
94 -5.1547 2.00000
95 -5.1158 2.00000
96 -5.0575 2.00000
97 -5.0417 2.00000
98 -4.9855 2.00000
99 -4.8998 2.00000
100 -4.8832 2.00000
101 -4.8605 2.00000
102 -4.8122 2.00000
103 -4.7899 2.00000
104 -4.7857 2.00000
105 -4.7533 2.00000
106 -4.6498 2.00000
107 -4.5826 2.00000
108 -4.5228 2.00000
109 -4.4692 2.00000
110 -4.4638 2.00000
111 -4.4232 2.00000
112 -4.3989 2.00000
113 -4.3739 2.00000
114 -4.3036 2.00000
115 -4.2837 2.00000
116 -4.2569 2.00000
117 -4.1856 2.00000
118 -4.1623 2.00000
119 -4.1460 2.00000
120 -4.0910 2.00000
121 -4.0761 2.00000
122 -3.9454 2.00000
123 -3.9072 2.00000
124 -3.8308 2.00000
125 -3.7955 2.00000
126 -3.7757 2.00000
127 -3.7552 2.00000
128 -3.6977 2.00000
129 -3.6825 2.00000
130 -3.6232 2.00000
131 -3.5515 2.00000
132 -3.5076 2.00000
133 -3.3110 2.00000
134 -3.2486 2.00000
135 -3.2336 2.00000
136 -3.2163 2.00000
137 -3.1425 2.00000
138 -3.1177 2.00000
139 -2.9793 2.00000
140 -2.9593 2.00000
141 -2.9459 2.00000
142 -2.9016 2.00000
143 -2.7879 2.00000
144 -2.7812 2.00000
145 -2.5523 2.00000
146 -2.4905 2.00000
147 -2.3899 2.00000
148 -2.3311 2.00000
149 -2.2688 2.00000
150 -2.2147 2.00000
151 -2.2051 2.00000
152 -2.0977 2.00000
153 -2.0930 2.00000
154 -2.0430 2.00000
155 -2.0216 2.00000
156 -1.9165 2.00000
157 -1.9121 2.00000
158 -1.7977 2.00000
159 -1.7801 2.00000
160 -1.7345 2.00000
161 -1.7073 2.00000
162 -1.5826 2.00000
163 -1.5766 2.00000
164 -0.6921 0.64850
165 0.4968 -0.00000
166 0.5076 -0.00000
167 0.9667 -0.00000
168 0.9739 -0.00000
169 1.6145 -0.00000
170 1.6755 -0.00000
171 1.7390 -0.00000
172 1.7426 -0.00000
173 1.7576 -0.00000
174 1.7819 -0.00000
175 1.9065 -0.00000
176 1.9129 -0.00000
177 2.1008 -0.00000
178 2.1162 -0.00000
179 2.3042 -0.00000
180 2.3305 -0.00000
181 2.3656 -0.00000
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183 2.4841 -0.00000
184 2.4882 -0.00000
185 2.4992 -0.00000
186 2.5156 -0.00000
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188 2.5365 -0.00000
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190 2.7165 -0.00000
191 2.7540 -0.00000
192 2.7800 -0.00000
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200 3.6222 -0.00000
201 3.6393 -0.00000
202 3.6485 -0.00000
203 3.7332 -0.00000
204 3.8101 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2081 2.00000
2 -24.9034 2.00000
3 -24.6723 2.00000
4 -24.2595 2.00000
5 -23.2910 2.00000
6 -22.4654 2.00000
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128 -3.4473 2.00000
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138 -2.8205 2.00000
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140 -2.6710 2.00000
141 -2.5810 2.00000
142 -2.5744 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
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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 29751.13546-35426.05246 29295.55255 126.65339 27.20958 64.85794
Hartree 34172.35521-29088.43302 33232.69813 53.38621 28.98334 47.35387
E(xc) -1328.29714 -1329.72696 -1327.53608 0.33633 -0.10170 -0.07896
Local -68186.03844 60247.77578-66746.66803 -177.19795 -61.92498 -117.52608
n-local 892.86926 905.71356 909.50256 -0.46759 0.33011 2.50183
augment -22.70659 -20.02690 -24.68137 -0.47163 0.16609 1.14376
Kinetic 4571.04005 4547.85612 4499.51260 -4.08876 4.93361 0.99865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0855452 -18.3372305 -17.0629767 -1.8499991 -0.4039539 -0.7489806
in kB -3.8739507 -13.9685173 -12.9978453 -1.4092502 -0.3077148 -0.5705414
external PRESSURE = -10.2801044 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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0.409E+02 -.858E+02 0.316E+02 -.460E+02 0.868E+02 -.361E+02 0.512E+01 -.971E+00 0.451E+01 0.729E-04 -.268E-02 -.639E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.800E+00 -.468E+01 -.106E-03 0.123E-02 -.207E-03
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.855E+00 0.470E+01 -.384E-04 0.954E-03 0.862E-04
0.413E+02 -.845E+02 -.282E+02 -.464E+02 0.856E+02 0.326E+02 0.510E+01 -.104E+01 -.439E+01 -.154E-03 -.280E-02 -.621E-03
0.322E+02 -.107E+03 0.254E+02 -.354E+02 0.112E+03 -.316E+02 0.306E+01 -.494E+01 0.603E+01 -.953E-03 -.403E-02 0.147E-02
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.861E+00 -.470E+01 -.919E-04 0.961E-03 -.244E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.880E+00 0.464E+01 -.106E-03 0.123E-02 0.906E-04
-.330E+02 -.119E+03 0.254E+02 0.382E+02 0.125E+03 -.260E+02 -.521E+01 -.617E+01 0.488E+00 0.506E-03 -.334E-02 -.506E-03
0.364E+02 -.816E+02 0.308E+02 -.415E+02 0.824E+02 -.352E+02 0.508E+01 -.834E+00 0.446E+01 -.541E-04 -.278E-02 -.746E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 -.107E-03 0.123E-02 -.218E-03
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.866E+00 0.470E+01 -.749E-04 0.961E-03 0.117E-03
0.350E+02 -.845E+02 -.337E+02 -.401E+02 0.855E+02 0.383E+02 0.506E+01 -.980E+00 -.454E+01 0.817E-04 -.286E-02 -.671E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 -.809E-04 0.967E-03 -.161E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.833E+00 0.466E+01 -.749E-04 0.123E-02 0.693E-04
0.403E+01 -.551E+02 -.880E+00 -.382E+01 0.479E+02 0.239E+00 -.256E+00 0.727E+01 0.750E+00 -.914E-03 0.638E-02 0.126E-02
0.530E+02 -.545E+03 -.974E+02 -.597E+02 0.558E+03 0.101E+03 0.659E+01 -.128E+02 -.376E+01 -.954E-02 -.515E-02 0.103E-01
-.216E+03 -.797E+03 -.752E+02 0.261E+03 0.813E+03 0.673E+02 -.446E+02 -.160E+02 0.784E+01 0.148E-01 -.163E-01 0.137E-01
0.896E+02 -.801E+03 0.358E+03 -.997E+02 0.815E+03 -.402E+03 0.998E+01 -.134E+02 0.441E+02 -.115E-01 -.153E-01 -.164E-01
0.481E+02 -.799E+03 -.333E+03 -.607E+02 0.816E+03 0.377E+03 0.126E+02 -.167E+02 -.437E+02 0.640E-02 -.151E-01 0.220E-01
0.194E+03 -.750E+03 -.146E+02 -.226E+03 0.760E+03 0.262E+02 0.321E+02 -.984E+01 -.118E+02 -.152E-01 -.190E-01 -.573E-02
0.259E+02 -.843E+03 -.452E+02 -.276E+02 0.892E+03 0.501E+02 0.171E+01 -.481E+02 -.493E+01 -.235E-02 0.230E-01 0.437E-02
-.224E+03 -.803E+03 0.264E+03 0.243E+03 0.813E+03 -.273E+03 -.192E+02 -.110E+02 0.886E+01 0.189E-01 -.483E-02 -.437E-01
-----------------------------------------------------------------------------------------------
-.811E+02 0.534E+02 0.396E+02 0.114E-12 -.159E-11 -.114E-12 0.812E+02 -.531E+02 -.395E+02 -.334E-02 -.306E+00 -.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50663 7.79167 0.67985 0.000579 -0.002726 0.016045
6.51091 9.75638 4.81710 0.008811 -0.001218 0.002599
0.75870 7.78480 2.08773 0.001972 0.003298 -0.007321
0.75856 9.71202 3.44140 0.009882 0.002227 0.001680
6.57356 13.72281 4.74202 0.001625 0.036509 0.009351
0.79400 13.61866 3.32386 0.051671 0.070461 0.067295
6.49741 11.62196 0.71684 0.055452 -0.011761 0.001953
6.47878 5.81829 4.79163 -0.001327 -0.003540 -0.010464
0.76218 11.61508 2.08484 0.026810 0.013879 0.043818
0.72993 5.79943 3.40095 -0.000037 -0.003185 0.009268
2.59408 16.72989 5.63584 0.075090 0.356526 -0.127645
6.51031 7.80003 6.12175 -0.001292 0.002847 0.012805
6.50906 9.73382 10.17855 0.001259 -0.018731 -0.011397
0.76091 7.82512 7.52452 0.004925 0.007525 -0.018496
0.76680 9.81028 8.81025 0.007331 0.030373 -0.004550
6.51960 13.60347 10.29245 -0.009438 0.023272 -0.026061
0.77289 13.72864 8.92507 0.038947 0.065627 0.044344
6.52053 11.75696 6.07798 0.005845 -0.024112 0.053324
6.47896 5.79948 10.21513 -0.001611 -0.001900 -0.008605
0.76776 11.79809 7.49360 0.005832 0.068055 0.015386
0.73261 5.82681 8.83152 -0.000059 -0.007149 0.014560
2.67528 7.79142 0.68084 0.000259 0.005313 0.012947
2.67955 9.75122 4.80747 -0.013821 0.085365 0.029697
4.59143 7.79570 2.08763 -0.001721 -0.010529 -0.012757
4.59961 9.71950 3.44678 -0.009083 0.004890 -0.003246
2.71369 13.71940 4.70892 0.036148 -0.216067 -0.196736
4.64851 13.67659 3.36548 0.001376 -0.017759 -0.011573
2.70241 11.62106 0.73596 -0.021916 -0.032670 0.010770
2.64562 5.81175 4.78973 0.002330 0.004481 -0.013570
4.61106 11.65244 2.13551 0.004707 -0.017423 -0.027118
4.56263 5.80902 3.40212 0.001327 -0.006700 0.010063
2.67301 7.79468 6.11980 0.003378 0.035915 0.008157
2.68575 9.73740 10.18506 0.000951 -0.008424 -0.010888
4.59122 7.81029 7.51606 -0.000534 -0.003690 -0.009137
4.59704 9.78747 8.80159 -0.006426 -0.011089 0.024594
2.68698 13.59665 10.31373 -0.011962 0.003828 -0.010080
4.59294 13.67444 8.92160 -0.008282 0.119494 -0.032528
2.68798 11.75449 6.08745 -0.005562 0.130881 0.000965
2.64817 5.79930 10.21650 0.003243 -0.003652 -0.009818
4.60652 11.76851 7.49582 -0.025286 -0.013586 -0.036533
4.56309 5.81770 8.82953 -0.000538 -0.004511 0.010777
4.59363 16.71920 8.06554 -0.066588 -0.118455 0.078270
2.75031 15.09948 5.58759 0.143893 -0.235487 0.168298
0.86044 14.93231 2.27590 -0.002966 -0.025415 0.009012
2.56307 4.50856 5.85894 0.001317 0.009288 0.001190
0.64483 4.48893 2.34058 0.002065 -0.001023 0.000161
2.78804 14.92062 0.50368 0.013707 -0.027835 -0.000440
0.94829 15.27054 8.41046 0.326658 -0.246117 0.235738
2.56206 4.49336 0.44486 0.001128 0.001699 -0.001297
0.64763 4.54331 7.73918 0.000489 0.001374 0.000060
6.61115 15.00687 5.78912 -0.017616 -0.171809 -0.010361
4.70924 14.96973 2.29516 0.042022 -0.015781 0.001020
6.39283 4.51726 5.86312 0.000289 -0.001972 -0.000907
4.47955 4.49993 2.33993 -0.000099 -0.001290 -0.001831
6.60416 14.93723 0.47421 0.007141 -0.006523 -0.000317
4.56949 15.08736 8.06580 0.041207 -0.153109 0.079542
6.39437 4.49365 0.44345 0.001661 0.001569 -0.001916
4.47787 4.52931 7.74316 0.001430 -0.003109 -0.001146
0.09680 15.03828 1.62478 -0.025178 -0.011832 -0.009519
7.15290 4.43603 6.51580 0.001869 -0.001504 0.000737
1.40353 4.40068 1.68879 0.001052 -0.001472 -0.002482
2.01759 15.03784 1.14811 0.004001 0.021150 0.006431
0.57600 15.81609 7.70009 -0.201126 0.073463 -0.237041
7.15274 4.40438 1.09572 0.000718 -0.002079 -0.000467
1.41016 4.45031 7.09087 0.001592 -0.001649 -0.002832
7.25896 15.73686 5.70603 -0.017340 0.136701 -0.126686
3.94184 15.05661 1.64151 -0.024702 0.003389 0.027140
3.32212 4.42404 6.51197 0.004316 0.001872 0.000411
5.23782 4.41005 1.68775 0.000936 0.000173 -0.001472
5.84819 15.04507 1.13462 -0.049732 0.030051 0.027282
3.32087 4.40663 1.09682 0.000317 -0.001676 0.000954
5.23909 4.44302 7.09227 0.003044 -0.004852 -0.003353
3.36542 19.01600 7.06920 -0.044106 0.002589 0.109103
3.45048 17.37727 6.97723 -0.157260 0.266514 0.358488
6.08882 17.19535 7.80371 -0.026644 0.051790 -0.095882
2.23750 17.16225 4.13787 -0.097246 0.260390 -0.159086
4.19343 17.23096 9.51804 -0.012932 0.008507 0.150239
1.02585 16.89353 6.22367 0.283609 -0.085040 -0.132030
3.33034 19.97808 7.16722 -0.021503 0.299428 0.005342
4.36602 17.52680 5.29155 -0.350279 -0.702261 -0.282228
-----------------------------------------------------------------------------------
total drift: 0.072797 0.015230 0.106482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2106112225 eV
energy without entropy= -445.1688810598 energy(sigma->0) = -445.19670117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.922 0.163 1.789
6 0.710 0.924 0.152 1.785
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.604 0.905 0.465 1.975
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.713 0.924 0.152 1.789
17 0.704 0.914 0.174 1.793
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.918 0.173 1.794
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.705 0.912 0.165 1.782
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.960 0.494 2.080
43 1.236 2.979 0.005 4.220
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.239 2.962 0.009 4.210
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.143
74 1.025 2.040 0.008 3.073
75 1.474 3.751 0.006 5.231
76 1.474 3.753 0.006 5.234
77 1.475 3.749 0.006 5.230
78 1.471 3.749 0.004 5.223
79 1.471 3.749 0.007 5.227
80 1.493 3.631 0.003 5.127
--------------------------------------------------
tot 61.82 110.36 5.02 177.19
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 824.235
User time (sec): 822.207
System time (sec): 2.028
Elapsed time (sec): 824.289
Maximum memory used (kb): 1587332.
Average memory used (kb): N/A
Minor page faults: 173550
Major page faults: 0
Voluntary context switches: 8767