iterations/neb0_image09_iter24_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 13:30:41
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 3 2.35 2 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 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 0.352 0.660 0.517- 76 1.62 80 1.70 43 1.70 74 1.73 78 1.81
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 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 36 2.40 20 2.41
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.41
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 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 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 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 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39
27 0.607 0.542 0.312- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
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 2.39
33 0.351 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 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.744- 77 1.60 75 1.60 56 1.67 74 1.69
43 0.335 0.593 0.523- 26 1.62 11 1.70
44 0.113 0.589 0.209- 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 1.01 36 1.67
48 0.109 0.604 0.781- 63 0.99 17 1.61
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 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
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 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
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 1.01
63 0.107 0.626 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 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 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.648- 79 0.99
74 0.445 0.689 0.646- 42 1.69 11 1.73
75 0.790 0.681 0.721- 42 1.60
76 0.262 0.682 0.392- 11 1.62
77 0.541 0.680 0.881- 42 1.60
78 0.138 0.663 0.588- 11 1.81
79 0.436 0.791 0.662- 73 0.99
80 0.556 0.658 0.456- 11 1.70
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)
0.849539470 0.308033200 0.062447730
0.850202160 0.385358080 0.444340020
0.099502700 0.307688860 0.192436750
0.099612810 0.383666560 0.317577480
0.860468460 0.543128710 0.439624330
0.102922020 0.537747480 0.304703530
0.847003160 0.459203680 0.066685180
0.845932910 0.230062760 0.442248940
0.099299060 0.458723670 0.192168450
0.095648850 0.229260390 0.313595190
0.351718910 0.659751160 0.516727940
0.850194240 0.308305200 0.565079210
0.849285710 0.384793090 0.939035970
0.099818240 0.309682940 0.694734500
0.100615540 0.388283900 0.813184940
0.852190720 0.537549340 0.950935750
0.103971230 0.543076380 0.820922260
0.851187970 0.464514950 0.559903480
0.845964090 0.229334570 0.942552310
0.101289290 0.466394880 0.689950090
0.096129930 0.230549000 0.814898150
0.349623040 0.308045310 0.062573560
0.350218090 0.384740990 0.443300550
0.599645320 0.308291620 0.192405550
0.600778870 0.384256630 0.318016420
0.350356280 0.541104160 0.435766580
0.607173710 0.542228490 0.312430370
0.354308770 0.459016210 0.069139340
0.345482530 0.229681420 0.442142030
0.602392620 0.461486740 0.200097670
0.595794250 0.229819440 0.313865770
0.349079170 0.307881730 0.564821970
0.351407500 0.384944360 0.939753020
0.599502150 0.308774200 0.693522010
0.600270030 0.386952290 0.812018920
0.354374150 0.537156910 0.953567390
0.601234750 0.541410640 0.819112860
0.351822830 0.463435720 0.560515220
0.346206200 0.229333760 0.942688670
0.601649880 0.465059230 0.690749780
0.595990690 0.230047120 0.814588260
0.592824800 0.662583190 0.743591570
0.334993970 0.592723450 0.523016580
0.113196830 0.589445590 0.208509650
0.334829710 0.178075740 0.540272010
0.084538800 0.177507330 0.215908470
0.363545160 0.589526130 0.046651380
0.109219280 0.604436210 0.780993230
0.334843190 0.177835020 0.041061910
0.084980560 0.180029150 0.713801630
0.873501580 0.591016910 0.540120220
0.616577830 0.591483250 0.209852800
0.834583780 0.178597410 0.540730980
0.585033760 0.178155480 0.215890440
0.861633010 0.590176140 0.043560150
0.596020450 0.596765560 0.743043780
0.834861350 0.177830920 0.040895250
0.584722620 0.179259380 0.714250070
0.013212790 0.594384560 0.149083950
0.933721450 0.175356660 0.600962610
0.183555760 0.173969610 0.155808500
0.263470880 0.594167300 0.106963200
0.107259760 0.626201880 0.705359070
0.933859770 0.174166860 0.100991570
0.184559240 0.176143050 0.654110310
0.952477460 0.621689250 0.534020350
0.515363140 0.595639860 0.150948880
0.433824130 0.174744480 0.600543940
0.684000500 0.174517200 0.155766300
0.763371810 0.594411850 0.105534710
0.433852730 0.174336390 0.101190090
0.684077250 0.175717450 0.654259700
0.441839460 0.752011290 0.647793170
0.444552080 0.688587610 0.645577390
0.790481100 0.680582800 0.720832640
0.261527920 0.681938210 0.391698490
0.541498480 0.680133850 0.880683900
0.137578140 0.663156740 0.587549130
0.435899820 0.790579590 0.661723230
0.556344060 0.657775200 0.455871950
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)
0.84953947 0.30803320 0.06244773
0.85020216 0.38535808 0.44434002
0.09950270 0.30768886 0.19243675
0.09961281 0.38366656 0.31757748
0.86046846 0.54312871 0.43962433
0.10292202 0.53774748 0.30470353
0.84700316 0.45920368 0.06668518
0.84593291 0.23006276 0.44224894
0.09929906 0.45872367 0.19216845
0.09564885 0.22926039 0.31359519
0.35171891 0.65975116 0.51672794
0.85019424 0.30830520 0.56507921
0.84928571 0.38479309 0.93903597
0.09981824 0.30968294 0.69473450
0.10061554 0.38828390 0.81318494
0.85219072 0.53754934 0.95093575
0.10397123 0.54307638 0.82092226
0.85118797 0.46451495 0.55990348
0.84596409 0.22933457 0.94255231
0.10128929 0.46639488 0.68995009
0.09612993 0.23054900 0.81489815
0.34962304 0.30804531 0.06257356
0.35021809 0.38474099 0.44330055
0.59964532 0.30829162 0.19240555
0.60077887 0.38425663 0.31801642
0.35035628 0.54110416 0.43576658
0.60717371 0.54222849 0.31243037
0.35430877 0.45901621 0.06913934
0.34548253 0.22968142 0.44214203
0.60239262 0.46148674 0.20009767
0.59579425 0.22981944 0.31386577
0.34907917 0.30788173 0.56482197
0.35140750 0.38494436 0.93975302
0.59950215 0.30877420 0.69352201
0.60027003 0.38695229 0.81201892
0.35437415 0.53715691 0.95356739
0.60123475 0.54141064 0.81911286
0.35182283 0.46343572 0.56051522
0.34620620 0.22933376 0.94268867
0.60164988 0.46505923 0.69074978
0.59599069 0.23004712 0.81458826
0.59282480 0.66258319 0.74359157
0.33499397 0.59272345 0.52301658
0.11319683 0.58944559 0.20850965
0.33482971 0.17807574 0.54027201
0.08453880 0.17750733 0.21590847
0.36354516 0.58952613 0.04665138
0.10921928 0.60443621 0.78099323
0.33484319 0.17783502 0.04106191
0.08498056 0.18002915 0.71380163
0.87350158 0.59101691 0.54012022
0.61657783 0.59148325 0.20985280
0.83458378 0.17859741 0.54073098
0.58503376 0.17815548 0.21589044
0.86163301 0.59017614 0.04356015
0.59602045 0.59676556 0.74304378
0.83486135 0.17783092 0.04089525
0.58472262 0.17925938 0.71425007
0.01321279 0.59438456 0.14908395
0.93372145 0.17535666 0.60096261
0.18355576 0.17396961 0.15580850
0.26347088 0.59416730 0.10696320
0.10725976 0.62620188 0.70535907
0.93385977 0.17416686 0.10099157
0.18455924 0.17614305 0.65411031
0.95247746 0.62168925 0.53402035
0.51536314 0.59563986 0.15094888
0.43382413 0.17474448 0.60054394
0.68400050 0.17451720 0.15576630
0.76337181 0.59441185 0.10553471
0.43385273 0.17433639 0.10119009
0.68407725 0.17571745 0.65425970
0.44183946 0.75201129 0.64779317
0.44455208 0.68858761 0.64557739
0.79048110 0.68058280 0.72083264
0.26152792 0.68193821 0.39169849
0.54149848 0.68013385 0.88068390
0.13757814 0.66315674 0.58754913
0.43589982 0.79057959 0.66172323
0.55634406 0.65777520 0.45587195
position of ions in cartesian coordinates (Angst):
6.51010591 7.80131043 0.67676229
6.51518417 9.75965581 4.81542833
0.76249914 7.79258961 2.08548709
0.76334292 9.71681603 3.44166972
6.59385586 13.75538634 4.76432317
0.78870173 13.61910023 3.30215138
6.49066992 11.62988424 0.72268463
6.48246848 5.82661547 4.79276675
0.76093863 11.61772741 2.08257946
0.73296670 5.80629449 3.39851261
2.69525718 16.70898983 5.59991504
6.51512348 7.80819916 6.12391032
6.50816132 9.74534676 10.17657696
0.76491715 7.84309208 7.52901841
0.77102694 9.83375571 8.81269662
6.53042271 13.61408209 10.30553797
0.79674193 13.75406102 8.89654797
6.52273853 11.76439853 6.06781959
6.48270742 5.80817319 10.21468445
0.77618996 11.81201001 7.47716851
0.73665327 5.83893008 8.83126313
2.67919632 7.80161713 0.67812594
2.68375625 9.74402726 4.80416332
4.59514205 7.80785523 2.08514897
4.60382856 9.73176026 3.44642663
2.68481521 13.70411218 4.72251573
4.65283286 13.73258718 3.38588915
2.71510354 11.62513634 0.74928100
2.64746718 5.81695758 4.79160814
4.61619489 11.68770547 2.16851048
4.56563092 5.82045310 3.40144495
2.67502859 7.79747427 6.12112254
2.69287081 9.74917785 10.18434781
4.59404493 7.82007714 7.51587834
4.59992927 9.80003109 8.80006016
2.71560455 13.60414333 10.33405773
4.60732201 13.71187415 8.87693903
2.69605353 11.73706573 6.07444917
2.65301273 5.80815267 10.21616222
4.61050320 11.77818307 7.48583496
4.56713626 5.82621937 8.82790477
4.54287572 16.78071439 8.05849518
2.56709229 15.01143264 5.66806666
0.86743863 14.92841690 2.25967329
2.56583355 4.50998181 5.85506824
0.64782928 4.49558614 2.33985623
2.78588292 14.93045667 0.50557313
0.83695826 15.30807234 8.46382669
2.56593685 4.50388528 0.44499859
0.65121453 4.55945426 7.73565385
6.69372996 14.96821247 5.85342326
4.72489757 14.98002309 2.27422936
6.39549896 4.52319373 5.86004222
4.48317221 4.51200132 2.33966083
6.60277992 14.94691896 0.47207267
4.56736431 15.11380393 8.05255864
6.39762601 4.50378145 0.44319246
4.48078791 4.53995891 7.74051371
0.10125093 15.05350224 1.61566153
7.15520084 4.44111784 6.51278805
1.40660614 4.40598914 1.68853722
2.01900370 15.04799987 1.15918801
0.82194227 15.85931405 7.64415963
7.15626080 4.41098473 1.09447190
1.41429591 4.46103411 7.08876350
7.29893002 15.74502628 5.78731738
3.94927928 15.08529422 1.63587226
3.32443769 4.42561365 6.50825082
5.24156423 4.41985751 1.68807989
5.84979452 15.05419340 1.14370709
3.32465686 4.41527828 1.09662331
5.24215237 4.45025528 7.09038248
3.38585997 19.04558833 7.02030301
3.40664704 17.43930753 6.99629003
6.05753572 17.23657611 7.81185074
2.00411460 17.27090349 4.24493838
4.14955700 17.22520591 9.54420040
1.05427504 16.79524023 6.36742268
3.34034391 20.02237681 7.17126669
4.26332017 16.65894627 4.94040285
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2351
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095727E+04 (-0.1161089E+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 = 24153.80967816
-Hartree energ DENC = -38329.89754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17256361
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00591413
eigenvalues EBANDS = -538.43930189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.72683178 eV
energy without entropy = 2095.73274590 energy(sigma->0) = 2095.72880315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238446E+04 (-0.2149006E+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 = 24153.80967816
-Hartree energ DENC = -38329.89754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17256361
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01658118
eigenvalues EBANDS = -2776.90819241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.71956343 eV
energy without entropy = -142.73614461 energy(sigma->0) = -142.72509049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3236600E+03 (-0.3203020E+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 = 24153.80967816
-Hartree energ DENC = -38329.89754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17256361
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01491147
eigenvalues EBANDS = -3100.53671529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.37957896 eV
energy without entropy = -466.36466750 energy(sigma->0) = -466.37460848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277577E+02 (-0.1272804E+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 = 24153.80967816
-Hartree energ DENC = -38329.89754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17256361
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01696078
eigenvalues EBANDS = -3113.31043292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.15534590 eV
energy without entropy = -479.13838512 energy(sigma->0) = -479.14969231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4534226E+00 (-0.4532024E+00)
number of electron 325.9999724 magnetization
augmentation part 12.2059716 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42641E+01
rms(prec ) = 0.44513E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38329.89754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17256361
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01700965
eigenvalues EBANDS = -3113.76380660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.60876845 eV
energy without entropy = -479.59175880 energy(sigma->0) = -479.60309857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3247794E+02 (-0.1431521E+02)
number of electron 325.9999765 magnetization
augmentation part 9.4356856 magnetization
Broyden mixing:
rms(total) = 0.27070E+01 rms(broyden)= 0.27051E+01
rms(prec ) = 0.27677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38735.24705519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40500274
PAW double counting = 19883.42337678 -19214.42838251
entropy T*S EENTRO = 0.00890428
eigenvalues EBANDS = -2695.98422383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.13082536 eV
energy without entropy = -447.13972964 energy(sigma->0) = -447.13379345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1826942E+01 (-0.7348464E+01)
number of electron 325.9999770 magnetization
augmentation part 9.1021697 magnetization
Broyden mixing:
rms(total) = 0.13651E+01 rms(broyden)= 0.13633E+01
rms(prec ) = 0.14322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
1.1932 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38789.61089247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38657148
PAW double counting = 26829.85788535 -26160.86551667
entropy T*S EENTRO = -0.01479715
eigenvalues EBANDS = -2647.40256997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.95776708 eV
energy without entropy = -448.94296993 energy(sigma->0) = -448.95283469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2705497E+01 (-0.8177477E+00)
number of electron 325.9999770 magnetization
augmentation part 9.0651812 magnetization
Broyden mixing:
rms(total) = 0.89610E+00 rms(broyden)= 0.89420E+00
rms(prec ) = 0.95575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
1.4174 1.1828 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38797.51017282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92674794
PAW double counting = 30735.83800280 -30066.43375858
entropy T*S EENTRO = -0.01989616
eigenvalues EBANDS = -2639.74474532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25226977 eV
energy without entropy = -446.23237361 energy(sigma->0) = -446.24563772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5749250E+00 (-0.1720625E+01)
number of electron 325.9999767 magnetization
augmentation part 9.4099966 magnetization
Broyden mixing:
rms(total) = 0.50537E+00 rms(broyden)= 0.50220E+00
rms(prec ) = 0.58431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.1970 0.9649 0.9649 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38816.17846128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51153343
PAW double counting = 32988.22326875 -32318.68640962
entropy T*S EENTRO = -0.00691329
eigenvalues EBANDS = -2623.38176512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82719476 eV
energy without entropy = -446.82028147 energy(sigma->0) = -446.82489033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9143343E+00 (-0.7194900E-01)
number of electron 325.9999768 magnetization
augmentation part 9.2142908 magnetization
Broyden mixing:
rms(total) = 0.26516E+00 rms(broyden)= 0.26293E+00
rms(prec ) = 0.28868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.2736 1.0592 1.0592 0.9023 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38843.97544262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38078430
PAW double counting = 34863.98115930 -34194.69829893
entropy T*S EENTRO = -0.06159123
eigenvalues EBANDS = -2597.23102364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91286044 eV
energy without entropy = -445.85126921 energy(sigma->0) = -445.89233003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7971747E-01 (-0.1580217E+00)
number of electron 325.9999769 magnetization
augmentation part 9.3024130 magnetization
Broyden mixing:
rms(total) = 0.34505E+00 rms(broyden)= 0.34318E+00
rms(prec ) = 0.40443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.2864 1.5278 0.9497 0.9497 0.5358 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38848.90735488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84378320
PAW double counting = 34947.08039309 -34277.75069144
entropy T*S EENTRO = -0.01461032
eigenvalues EBANDS = -2592.93564992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99257791 eV
energy without entropy = -445.97796759 energy(sigma->0) = -445.98770780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2136632E-01 (-0.2014275E+00)
number of electron 325.9999770 magnetization
augmentation part 9.1149081 magnetization
Broyden mixing:
rms(total) = 0.35777E+00 rms(broyden)= 0.35488E+00
rms(prec ) = 0.40488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.2993 2.2993 0.9462 0.9462 0.9466 0.4956 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38847.39197619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00207719
PAW double counting = 34917.54980455 -34248.17384008
entropy T*S EENTRO = -0.04053867
eigenvalues EBANDS = -2594.60829076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97121159 eV
energy without entropy = -445.93067292 energy(sigma->0) = -445.95769870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.3478450E-01 (-0.2087679E+00)
number of electron 325.9999769 magnetization
augmentation part 9.3256161 magnetization
Broyden mixing:
rms(total) = 0.39007E+00 rms(broyden)= 0.38745E+00
rms(prec ) = 0.45007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.3887 2.3887 0.9562 0.9562 0.9227 0.6278 0.4557 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38845.81759906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75860334
PAW double counting = 34619.81069416 -33950.29136373
entropy T*S EENTRO = -0.00723045
eigenvalues EBANDS = -2596.15065272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00599608 eV
energy without entropy = -445.99876563 energy(sigma->0) = -446.00358593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1109837E+00 (-0.2555195E-01)
number of electron 325.9999769 magnetization
augmentation part 9.2403566 magnetization
Broyden mixing:
rms(total) = 0.58409E-01 rms(broyden)= 0.55748E-01
rms(prec ) = 0.66082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
2.4925 2.4925 1.0627 0.9855 0.9855 0.6494 0.6494 0.4636 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.77126734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84839297
PAW double counting = 34608.19563665 -33938.66969756
entropy T*S EENTRO = -0.07512815
eigenvalues EBANDS = -2597.11450136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89501241 eV
energy without entropy = -445.81988427 energy(sigma->0) = -445.86996970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7375514E-02 (-0.2952190E-02)
number of electron 325.9999769 magnetization
augmentation part 9.2272897 magnetization
Broyden mixing:
rms(total) = 0.26226E-01 rms(broyden)= 0.25006E-01
rms(prec ) = 0.28917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.5778 2.5778 1.1737 0.8793 0.8793 0.7720 0.7720 0.6381 0.4696 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.73153176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87175885
PAW double counting = 34589.80495627 -33920.26792056
entropy T*S EENTRO = -0.07985173
eigenvalues EBANDS = -2597.19135137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90238793 eV
energy without entropy = -445.82253620 energy(sigma->0) = -445.87577068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2334360E-02 (-0.3702462E-03)
number of electron 325.9999769 magnetization
augmentation part 9.2233180 magnetization
Broyden mixing:
rms(total) = 0.24305E-01 rms(broyden)= 0.24217E-01
rms(prec ) = 0.28241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
2.7839 2.2865 1.7056 0.9747 0.9747 0.8786 0.6776 0.6776 0.6016 0.4571
0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.79576377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91107080
PAW double counting = 34559.79342086 -33890.24988121
entropy T*S EENTRO = -0.07919833
eigenvalues EBANDS = -2597.17592300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90472229 eV
energy without entropy = -445.82552396 energy(sigma->0) = -445.87832284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2003467E-02 (-0.1547091E-03)
number of electron 325.9999769 magnetization
augmentation part 9.2188654 magnetization
Broyden mixing:
rms(total) = 0.26518E-01 rms(broyden)= 0.26507E-01
rms(prec ) = 0.30932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.8991 2.1776 2.1776 0.9437 0.9437 0.7527 0.7527 0.8469 0.6453 0.6453
0.4650 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38845.08771351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95480840
PAW double counting = 34561.05519398 -33891.51764778
entropy T*S EENTRO = -0.07956468
eigenvalues EBANDS = -2596.92335453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90672575 eV
energy without entropy = -445.82716107 energy(sigma->0) = -445.88020419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2011744E-02 (-0.1712915E-03)
number of electron 325.9999769 magnetization
augmentation part 9.2306256 magnetization
Broyden mixing:
rms(total) = 0.20626E-01 rms(broyden)= 0.20368E-01
rms(prec ) = 0.24435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
3.2560 2.3575 2.1349 0.9158 0.9158 1.0871 1.0458 0.7913 0.7913 0.6963
0.6963 0.4635 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.98038239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95247371
PAW double counting = 34544.45171801 -33874.91473163
entropy T*S EENTRO = -0.07961661
eigenvalues EBANDS = -2597.02975095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90873750 eV
energy without entropy = -445.82912088 energy(sigma->0) = -445.88219863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2840512E-02 (-0.1779498E-03)
number of electron 325.9999769 magnetization
augmentation part 9.2206890 magnetization
Broyden mixing:
rms(total) = 0.22989E-01 rms(broyden)= 0.22834E-01
rms(prec ) = 0.26321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
3.1951 2.5447 2.5447 1.4912 1.0179 1.0179 0.9045 0.9045 0.7664 0.7664
0.6537 0.6537 0.4647 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.43675017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94695350
PAW double counting = 34531.25544685 -33861.71768294
entropy T*S EENTRO = -0.07942321
eigenvalues EBANDS = -2597.57167441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91157801 eV
energy without entropy = -445.83215480 energy(sigma->0) = -445.88510360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1754837E-02 (-0.1138842E-03)
number of electron 325.9999769 magnetization
augmentation part 9.2305733 magnetization
Broyden mixing:
rms(total) = 0.10451E-01 rms(broyden)= 0.10271E-01
rms(prec ) = 0.12154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
3.9195 2.4562 2.3360 2.1037 0.9517 0.9517 1.0257 1.0257 0.7436 0.7436
0.2899 0.4645 0.7033 0.7033 0.6463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.26792559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94001321
PAW double counting = 34536.76324366 -33867.22477564
entropy T*S EENTRO = -0.07914919
eigenvalues EBANDS = -2597.73629165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91333285 eV
energy without entropy = -445.83418366 energy(sigma->0) = -445.88694978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9992791E-03 (-0.4092991E-04)
number of electron 325.9999769 magnetization
augmentation part 9.2264508 magnetization
Broyden mixing:
rms(total) = 0.55419E-02 rms(broyden)= 0.54816E-02
rms(prec ) = 0.63874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
4.6257 2.6440 2.4514 1.4987 1.2627 1.2627 0.9895 0.9895 0.7531 0.7531
0.2899 0.4647 0.7535 0.7535 0.6854 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.16737557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94616873
PAW double counting = 34537.10142748 -33867.56254013
entropy T*S EENTRO = -0.07934276
eigenvalues EBANDS = -2597.84422223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91433212 eV
energy without entropy = -445.83498936 energy(sigma->0) = -445.88788454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5122707E-03 (-0.2523613E-04)
number of electron 325.9999769 magnetization
augmentation part 9.2280671 magnetization
Broyden mixing:
rms(total) = 0.77694E-02 rms(broyden)= 0.77302E-02
rms(prec ) = 0.88267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
5.0260 2.9091 2.4093 1.4392 1.3368 1.3368 0.9747 0.9747 0.2899 0.7673
0.7673 0.8407 0.8407 0.4647 0.6991 0.6991 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.25150310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95199905
PAW double counting = 34543.13858121 -33873.60200652
entropy T*S EENTRO = -0.07945834
eigenvalues EBANDS = -2597.76400906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91484439 eV
energy without entropy = -445.83538606 energy(sigma->0) = -445.88835828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2243844E-03 (-0.4341414E-05)
number of electron 325.9999769 magnetization
augmentation part 9.2276608 magnetization
Broyden mixing:
rms(total) = 0.46393E-02 rms(broyden)= 0.46383E-02
rms(prec ) = 0.52751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
6.0172 2.8168 2.3310 1.7778 1.7778 1.1807 1.1807 0.9796 0.9796 0.7617
0.7617 0.8532 0.8532 0.2899 0.4647 0.6777 0.6777 0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.15046797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94761452
PAW double counting = 34543.81289218 -33874.27591027
entropy T*S EENTRO = -0.07951583
eigenvalues EBANDS = -2597.86123378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91506878 eV
energy without entropy = -445.83555295 energy(sigma->0) = -445.88856350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1910130E-03 (-0.6218321E-05)
number of electron 325.9999769 magnetization
augmentation part 9.2272352 magnetization
Broyden mixing:
rms(total) = 0.92616E-03 rms(broyden)= 0.87717E-03
rms(prec ) = 0.10241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
6.4023 2.9289 2.4245 2.4245 1.4038 1.4038 1.1265 1.1265 0.9729 0.9729
0.7623 0.7623 0.2899 0.7990 0.7990 0.4647 0.7094 0.7094 0.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.08632164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94561810
PAW double counting = 34542.45513880 -33872.91811254
entropy T*S EENTRO = -0.07953468
eigenvalues EBANDS = -2597.92360021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91525979 eV
energy without entropy = -445.83572512 energy(sigma->0) = -445.88874823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1538789E-03 (-0.1736379E-05)
number of electron 325.9999769 magnetization
augmentation part 9.2262160 magnetization
Broyden mixing:
rms(total) = 0.28351E-02 rms(broyden)= 0.28179E-02
rms(prec ) = 0.32821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
7.1021 3.1864 2.4788 2.4788 1.1697 1.1697 1.4344 1.2591 0.9748 0.9748
1.0549 0.2899 0.7613 0.7613 0.8162 0.8162 0.4647 0.6843 0.6843 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.09185428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94724717
PAW double counting = 34544.54477243 -33875.00810127
entropy T*S EENTRO = -0.07950052
eigenvalues EBANDS = -2597.91952958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91541367 eV
energy without entropy = -445.83591315 energy(sigma->0) = -445.88891350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5866373E-04 (-0.1072794E-05)
number of electron 325.9999769 magnetization
augmentation part 9.2267813 magnetization
Broyden mixing:
rms(total) = 0.37151E-03 rms(broyden)= 0.34002E-03
rms(prec ) = 0.38509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
7.1804 3.2360 2.4940 2.4557 1.0576 1.0576 1.0989 1.0989 1.2126 1.2126
0.9953 0.9953 0.2899 0.7605 0.7605 0.8504 0.8504 0.4647 0.6825 0.6825
0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.09303417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94720442
PAW double counting = 34544.86045573 -33875.32370970
entropy T*S EENTRO = -0.07949881
eigenvalues EBANDS = -2597.91844216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91547233 eV
energy without entropy = -445.83597353 energy(sigma->0) = -445.88897273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1706308E-04 (-0.2199595E-06)
number of electron 325.9999769 magnetization
augmentation part 9.2269947 magnetization
Broyden mixing:
rms(total) = 0.70676E-03 rms(broyden)= 0.70137E-03
rms(prec ) = 0.79756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
7.4041 3.1686 2.6781 2.5640 1.7910 1.7910 1.1774 1.1774 1.0883 1.0883
1.0158 1.0158 0.2899 0.7635 0.7635 0.8375 0.8375 0.4647 0.8027 0.6810
0.6810 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.09236626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94725035
PAW double counting = 34544.74093975 -33875.20429178
entropy T*S EENTRO = -0.07949580
eigenvalues EBANDS = -2597.91907804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91548940 eV
energy without entropy = -445.83599360 energy(sigma->0) = -445.88899080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3414804E-04 (-0.4668268E-06)
number of electron 325.9999769 magnetization
augmentation part 9.2267043 magnetization
Broyden mixing:
rms(total) = 0.73964E-03 rms(broyden)= 0.73487E-03
rms(prec ) = 0.83985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
7.5291 3.8243 2.7647 2.1999 1.9249 1.9249 1.1383 1.1383 1.0813 1.0813
0.9618 0.9618 0.2899 0.7622 0.7622 0.9156 0.9156 0.7783 0.7783 0.4647
0.6784 0.6784 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.07025649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94648160
PAW double counting = 34543.68788493 -33874.15140502
entropy T*S EENTRO = -0.07950070
eigenvalues EBANDS = -2597.94028024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91552355 eV
energy without entropy = -445.83602285 energy(sigma->0) = -445.88902331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1269910E-04 (-0.1798210E-06)
number of electron 325.9999769 magnetization
augmentation part 9.2266787 magnetization
Broyden mixing:
rms(total) = 0.93036E-03 rms(broyden)= 0.92990E-03
rms(prec ) = 0.10566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
7.5613 4.0711 2.7963 2.3680 2.3680 1.2127 1.2127 0.9755 0.9755 1.3123
0.9965 0.9965 1.0834 1.0834 0.2899 0.7638 0.7638 0.8301 0.8301 0.4647
0.7424 0.6797 0.6797 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.06853404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94653665
PAW double counting = 34543.97012958 -33874.43355808
entropy T*S EENTRO = -0.07950064
eigenvalues EBANDS = -2597.94216209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91553625 eV
energy without entropy = -445.83603561 energy(sigma->0) = -445.88903603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5221271E-05 (-0.8585361E-07)
number of electron 325.9999769 magnetization
augmentation part 9.2266787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24153.80967816
-Hartree energ DENC = -38844.06904533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94663675
PAW double counting = 34544.01645786 -33874.47965640
entropy T*S EENTRO = -0.07950435
eigenvalues EBANDS = -2597.94198237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91554147 eV
energy without entropy = -445.83603712 energy(sigma->0) = -445.88904002
--------------------------------------------------------------------------------------------------------
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 -89.9268 2 -89.9326 3 -89.9237 4 -89.9182 5 -90.0623
6 -90.0828 7 -89.8082 8 -90.2755 9 -89.8053 10 -90.2684
11 -89.8572 12 -89.8980 13 -89.9336 14 -89.9266 15 -90.0157
16 -90.2237 17 -90.1931 18 -89.9079 19 -90.2588 20 -89.9661
21 -90.2736 22 -89.9287 23 -89.9417 24 -89.9274 25 -89.9036
26 -89.9931 27 -90.1467 28 -89.8112 29 -90.2766 30 -89.8291
31 -90.2716 32 -89.8989 33 -89.9463 34 -89.9097 35 -89.9782
36 -90.2027 37 -90.3101 38 -89.9118 39 -90.2602 40 -89.9687
41 -90.2714 42 -90.0812 43 -76.0501 44 -76.8611 45 -77.0459
46 -77.0480 47 -76.8028 48 -76.2578 49 -77.0495 50 -77.0545
51 -76.3645 52 -76.8286 53 -77.0407 54 -77.0475 55 -76.8449
56 -76.5583 57 -77.0496 58 -77.0444 59 -40.0685 60 -40.3561
61 -40.3851 62 -39.9291 63 -39.4866 64 -40.3814 65 -40.3582
66 -39.8810 67 -40.0035 68 -40.3663 69 -40.3812 70 -39.9586
71 -40.3840 72 -40.3526 73 -37.3228 74 -67.9256 75 -80.2646
76 -79.6053 77 -80.2201 78 -79.4524 79 -77.7127 80 -79.2683
E-fermi : -0.9548 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6528 2.00000
2 -24.1612 2.00000
3 -24.0280 2.00000
4 -23.1994 2.00000
5 -23.0443 2.00000
6 -21.9178 2.00000
7 -21.7869 2.00000
8 -21.7436 2.00000
9 -21.6782 2.00000
10 -21.2581 2.00000
11 -21.2567 2.00000
12 -21.2550 2.00000
13 -21.2500 2.00000
14 -21.0997 2.00000
15 -21.0539 2.00000
16 -20.8190 2.00000
17 -20.7588 2.00000
18 -20.6273 2.00000
19 -20.5513 2.00000
20 -20.4971 2.00000
21 -20.3933 2.00000
22 -20.0370 2.00000
23 -14.8691 2.00000
24 -12.4376 2.00000
25 -11.7439 2.00000
26 -11.4331 2.00000
27 -11.3657 2.00000
28 -11.0050 2.00000
29 -10.9446 2.00000
30 -10.8113 2.00000
31 -10.6335 2.00000
32 -10.4821 2.00000
33 -10.4766 2.00000
34 -10.3664 2.00000
35 -10.3516 2.00000
36 -10.2406 2.00000
37 -10.1727 2.00000
38 -10.1339 2.00000
39 -10.1152 2.00000
40 -10.0555 2.00000
41 -9.7397 2.00000
42 -9.7229 2.00000
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44 -9.6197 2.00000
45 -9.5536 2.00000
46 -9.3701 2.00000
47 -9.2734 2.00000
48 -9.2358 2.00000
49 -9.1030 2.00000
50 -8.9016 2.00000
51 -8.8907 2.00000
52 -8.7432 2.00000
53 -8.6888 2.00000
54 -8.5396 2.00000
55 -8.3483 2.00000
56 -8.1519 2.00000
57 -7.9246 2.00000
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60 -7.7653 2.00000
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62 -7.6376 2.00000
63 -7.4955 2.00000
64 -7.2812 2.00000
65 -7.1824 2.00000
66 -7.0753 2.00000
67 -7.0305 2.00000
68 -6.9804 2.00000
69 -6.9189 2.00000
70 -6.9138 2.00000
71 -6.8236 2.00000
72 -6.6830 2.00000
73 -6.5859 2.00000
74 -6.5388 2.00000
75 -6.3430 2.00000
76 -6.3247 2.00000
77 -6.2716 2.00000
78 -6.2237 2.00000
79 -6.1209 2.00000
80 -5.9140 2.00000
81 -5.8966 2.00000
82 -5.8788 2.00000
83 -5.7902 2.00000
84 -5.7700 2.00000
85 -5.6491 2.00000
86 -5.5809 2.00000
87 -5.5491 2.00000
88 -5.5042 2.00000
89 -5.4823 2.00000
90 -5.1886 2.00000
91 -5.1231 2.00000
92 -5.0947 2.00000
93 -5.0778 2.00000
94 -5.0682 2.00000
95 -5.0570 2.00000
96 -4.9391 2.00000
97 -4.9307 2.00000
98 -4.8403 2.00000
99 -4.8085 2.00000
100 -4.8007 2.00000
101 -4.7758 2.00000
102 -4.7253 2.00000
103 -4.7189 2.00000
104 -4.6782 2.00000
105 -4.6661 2.00000
106 -4.6017 2.00000
107 -4.5879 2.00000
108 -4.5225 2.00000
109 -4.4992 2.00000
110 -4.4793 2.00000
111 -4.4409 2.00000
112 -4.2963 2.00000
113 -4.2752 2.00000
114 -4.2127 2.00000
115 -4.1974 2.00000
116 -4.1813 2.00000
117 -4.1367 2.00000
118 -4.1123 2.00000
119 -4.0755 2.00000
120 -4.0008 2.00000
121 -3.9382 2.00000
122 -3.8755 2.00000
123 -3.8315 2.00000
124 -3.7928 2.00000
125 -3.7282 2.00000
126 -3.6747 2.00000
127 -3.6135 2.00000
128 -3.6059 2.00000
129 -3.5673 2.00000
130 -3.5495 2.00000
131 -3.5219 2.00000
132 -3.4631 2.00000
133 -3.4084 2.00000
134 -3.2944 2.00000
135 -3.2472 2.00000
136 -3.2261 2.00000
137 -3.0520 2.00000
138 -2.6807 2.00000
139 -2.6734 2.00000
140 -2.6075 2.00000
141 -2.5029 2.00000
142 -2.4239 2.00000
143 -2.4079 2.00000
144 -2.3726 2.00000
145 -2.3662 2.00000
146 -2.3209 2.00000
147 -2.2965 2.00000
148 -2.2808 2.00000
149 -2.2559 2.00000
150 -2.1479 2.00000
151 -2.0831 2.00000
152 -2.0407 2.00000
153 -2.0267 2.00000
154 -1.9632 2.00000
155 -1.9182 2.00000
156 -1.9044 2.00000
157 -1.8386 2.00000
158 -1.7204 2.00000
159 -1.6390 2.00001
160 -1.5172 2.00051
161 -1.0915 1.90807
162 -0.9945 1.32934
163 -0.9770 1.18676
164 -0.6572 -0.05638
165 0.2322 -0.00000
166 0.5597 -0.00000
167 0.5664 -0.00000
168 0.6233 -0.00000
169 0.6271 -0.00000
170 0.6349 -0.00000
171 0.8121 -0.00000
172 0.8451 -0.00000
173 0.8949 -0.00000
174 0.9089 -0.00000
175 1.0039 -0.00000
176 1.1031 -0.00000
177 1.1531 -0.00000
178 1.2892 -0.00000
179 1.5317 -0.00000
180 1.5440 -0.00000
181 1.6399 -0.00000
182 1.6565 -0.00000
183 1.9862 -0.00000
184 2.0005 -0.00000
185 2.0572 -0.00000
186 2.1393 -0.00000
187 2.1928 -0.00000
188 2.2366 -0.00000
189 2.3195 -0.00000
190 2.3550 -0.00000
191 2.3887 -0.00000
192 2.4061 -0.00000
193 2.4605 -0.00000
194 2.4929 -0.00000
195 2.5507 -0.00000
196 2.7102 -0.00000
197 2.7281 -0.00000
198 2.7813 -0.00000
199 2.9241 -0.00000
200 2.9998 -0.00000
201 3.1000 -0.00000
202 3.1064 -0.00000
203 3.1166 -0.00000
204 3.1457 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6517 2.00000
2 -24.1607 2.00000
3 -24.0275 2.00000
4 -23.2009 2.00000
5 -23.0420 2.00000
6 -21.9169 2.00000
7 -21.6309 2.00000
8 -21.6278 2.00000
9 -21.5976 2.00000
10 -21.5948 2.00000
11 -21.5156 2.00000
12 -21.4865 2.00000
13 -20.9396 2.00000
14 -20.9366 2.00000
15 -20.9004 2.00000
16 -20.8970 2.00000
17 -20.6822 2.00000
18 -20.6564 2.00000
19 -20.6247 2.00000
20 -20.5331 2.00000
21 -20.3990 2.00000
22 -20.0371 2.00000
23 -14.8680 2.00000
24 -11.9088 2.00000
25 -11.9024 2.00000
26 -11.2673 2.00000
27 -11.2513 2.00000
28 -11.0232 2.00000
29 -11.0146 2.00000
30 -10.9013 2.00000
31 -10.8968 2.00000
32 -10.7195 2.00000
33 -10.7046 2.00000
34 -10.5891 2.00000
35 -10.5520 2.00000
36 -10.3734 2.00000
37 -10.3671 2.00000
38 -10.3331 2.00000
39 -10.3272 2.00000
40 -9.7838 2.00000
41 -9.7553 2.00000
42 -9.6450 2.00000
43 -9.6325 2.00000
44 -9.5857 2.00000
45 -9.4731 2.00000
46 -9.4669 2.00000
47 -9.4342 2.00000
48 -9.3494 2.00000
49 -9.2624 2.00000
50 -8.7430 2.00000
51 -8.7059 2.00000
52 -8.5771 2.00000
53 -8.5428 2.00000
54 -8.5212 2.00000
55 -8.4349 2.00000
56 -8.2676 2.00000
57 -8.0965 2.00000
58 -7.7169 2.00000
59 -7.6455 2.00000
60 -7.6152 2.00000
61 -7.5982 2.00000
62 -7.5115 2.00000
63 -7.4125 2.00000
64 -7.2702 2.00000
65 -7.0204 2.00000
66 -6.9398 2.00000
67 -6.8327 2.00000
68 -6.7521 2.00000
69 -6.7189 2.00000
70 -6.5906 2.00000
71 -6.5018 2.00000
72 -6.4049 2.00000
73 -6.2675 2.00000
74 -6.1895 2.00000
75 -6.1056 2.00000
76 -6.0435 2.00000
77 -6.0208 2.00000
78 -5.9944 2.00000
79 -5.8651 2.00000
80 -5.8504 2.00000
81 -5.8398 2.00000
82 -5.6902 2.00000
83 -5.6335 2.00000
84 -5.5363 2.00000
85 -5.5320 2.00000
86 -5.4509 2.00000
87 -5.4458 2.00000
88 -5.4145 2.00000
89 -5.3692 2.00000
90 -5.2967 2.00000
91 -5.2883 2.00000
92 -5.2434 2.00000
93 -5.1941 2.00000
94 -5.1249 2.00000
95 -5.1036 2.00000
96 -5.0455 2.00000
97 -5.0212 2.00000
98 -4.9956 2.00000
99 -4.9676 2.00000
100 -4.9535 2.00000
101 -4.8851 2.00000
102 -4.8081 2.00000
103 -4.7618 2.00000
104 -4.7250 2.00000
105 -4.6407 2.00000
106 -4.6128 2.00000
107 -4.5859 2.00000
108 -4.5657 2.00000
109 -4.5302 2.00000
110 -4.4592 2.00000
111 -4.4492 2.00000
112 -4.3962 2.00000
113 -4.3651 2.00000
114 -4.3026 2.00000
115 -4.2637 2.00000
116 -4.2170 2.00000
117 -4.2029 2.00000
118 -4.1303 2.00000
119 -4.1126 2.00000
120 -4.0471 2.00000
121 -4.0231 2.00000
122 -3.9798 2.00000
123 -3.9629 2.00000
124 -3.9160 2.00000
125 -3.8749 2.00000
126 -3.8294 2.00000
127 -3.7663 2.00000
128 -3.7532 2.00000
129 -3.6868 2.00000
130 -3.5972 2.00000
131 -3.4734 2.00000
132 -3.4121 2.00000
133 -3.3802 2.00000
134 -3.3664 2.00000
135 -3.3153 2.00000
136 -3.2996 2.00000
137 -3.2532 2.00000
138 -3.1795 2.00000
139 -3.1405 2.00000
140 -3.1040 2.00000
141 -3.0693 2.00000
142 -3.0010 2.00000
143 -2.9588 2.00000
144 -2.9469 2.00000
145 -2.6357 2.00000
146 -2.5497 2.00000
147 -2.4114 2.00000
148 -2.4060 2.00000
149 -2.2967 2.00000
150 -2.2776 2.00000
151 -2.2092 2.00000
152 -2.2053 2.00000
153 -2.1187 2.00000
154 -2.1069 2.00000
155 -1.9878 2.00000
156 -1.9601 2.00000
157 -1.9331 2.00000
158 -1.9191 2.00000
159 -1.8821 2.00000
160 -1.8535 2.00000
161 -1.7899 2.00000
162 -1.7326 2.00000
163 -1.6381 2.00002
164 -0.9815 1.22448
165 0.3123 -0.00000
166 0.3320 -0.00000
167 0.7680 -0.00000
168 0.7814 -0.00000
169 1.4453 -0.00000
170 1.4971 -0.00000
171 1.5481 -0.00000
172 1.5621 -0.00000
173 1.5754 -0.00000
174 1.5935 -0.00000
175 1.7048 -0.00000
176 1.7185 -0.00000
177 1.8873 -0.00000
178 1.9148 -0.00000
179 2.1269 -0.00000
180 2.1559 -0.00000
181 2.1636 -0.00000
182 2.1880 -0.00000
183 2.2833 -0.00000
184 2.2937 -0.00000
185 2.3035 -0.00000
186 2.3314 -0.00000
187 2.3427 -0.00000
188 2.3712 -0.00000
189 2.5063 -0.00000
190 2.5378 -0.00000
191 2.5607 -0.00000
192 2.5991 -0.00000
193 2.7236 -0.00000
194 2.7722 -0.00000
195 3.2299 -0.00000
196 3.2432 -0.00000
197 3.3290 -0.00000
198 3.3690 -0.00000
199 3.4117 -0.00000
200 3.4227 -0.00000
201 3.4659 -0.00000
202 3.4757 -0.00000
203 3.5503 -0.00000
204 3.6176 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6523 2.00000
2 -24.1608 2.00000
3 -24.0276 2.00000
4 -23.1989 2.00000
5 -23.0438 2.00000
6 -21.9173 2.00000
7 -21.7701 2.00000
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10 -21.2571 2.00000
11 -21.2569 2.00000
12 -21.2552 2.00000
13 -21.2501 2.00000
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19 -20.5422 2.00000
20 -20.4975 2.00000
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106 -4.5988 2.00000
107 -4.5739 2.00000
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112 -4.3399 2.00000
113 -4.3107 2.00000
114 -4.2402 2.00000
115 -4.1444 2.00000
116 -4.1226 2.00000
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119 -3.9450 2.00000
120 -3.9247 2.00000
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124 -3.6781 2.00000
125 -3.6173 2.00000
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127 -3.5183 2.00000
128 -3.5028 2.00000
129 -3.4916 2.00000
130 -3.4892 2.00000
131 -3.4074 2.00000
132 -3.3779 2.00000
133 -3.2947 2.00000
134 -3.2222 2.00000
135 -3.2034 2.00000
136 -3.0856 2.00000
137 -3.0431 2.00000
138 -3.0106 2.00000
139 -2.8947 2.00000
140 -2.8098 2.00000
141 -2.7639 2.00000
142 -2.7439 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 30383.09251-36129.72160 29900.37297 26.83243 109.53424 1.95020
Hartree 34780.00290-29750.19930 33814.29907 -4.93555 96.80371 11.53449
E(xc) -1328.02933 -1329.61079 -1327.39683 0.25897 -0.10993 -0.25196
Local -69420.08980 61612.09198-67935.93607 -21.79669 -210.23794 -20.68650
n-local 889.00669 907.49343 907.79633 -1.37661 0.93514 4.31163
augment -22.57000 -20.63150 -24.08303 0.01095 -0.13832 0.80602
Kinetic 4564.84804 4546.58027 4503.10423 0.38615 2.97556 1.57602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1823453 -19.4408398 -17.2866726 -0.6203447 -0.2375379 -0.7601006
in kB -6.9947176 -14.8091996 -13.1682472 -0.4725521 -0.1809462 -0.5790121
external PRESSURE = -11.6573881 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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0.408E+02 -.883E+02 0.315E+02 -.460E+02 0.895E+02 -.360E+02 0.515E+01 -.111E+01 0.446E+01 0.349E-05 0.203E-03 0.123E-03
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.359E+02 -.528E+01 0.808E+00 -.468E+01 0.244E-04 -.410E-04 -.743E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.470E+01 0.275E-04 -.172E-03 -.210E-04
0.397E+02 -.856E+02 -.279E+02 -.446E+02 0.866E+02 0.322E+02 0.496E+01 -.104E+01 -.433E+01 -.158E-03 0.256E-03 0.237E-03
0.924E+01 -.101E+03 0.188E+02 -.923E+01 0.106E+03 -.254E+02 0.130E+00 -.442E+01 0.611E+01 0.217E-03 0.681E-03 -.392E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.889E+00 -.470E+01 -.552E-05 -.164E-03 0.153E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.920E+00 0.463E+01 0.231E-04 -.403E-04 -.686E-05
-.253E+02 -.123E+03 0.243E+02 0.301E+02 0.130E+03 -.246E+02 -.471E+01 -.629E+01 0.308E+00 0.203E-04 0.418E-03 0.813E-04
0.378E+02 -.845E+02 0.312E+02 -.430E+02 0.855E+02 -.356E+02 0.518E+01 -.975E+00 0.440E+01 0.109E-03 0.228E-03 0.219E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.828E+00 -.470E+01 0.444E-04 -.481E-04 0.682E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.441E-04 -.173E-03 -.408E-04
0.329E+02 -.850E+02 -.322E+02 -.378E+02 0.860E+02 0.367E+02 0.486E+01 -.968E+00 -.444E+01 -.257E-03 0.237E-03 0.286E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.169E-04 -.170E-03 0.303E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.859E+00 0.465E+01 0.359E-04 -.409E-04 -.261E-04
-.164E+01 -.583E+02 0.111E+02 0.184E+01 0.522E+02 -.119E+02 -.296E+00 0.640E+01 0.103E+01 0.300E-05 -.991E-03 -.938E-06
0.272E+02 -.592E+03 -.552E+02 -.322E+02 0.606E+03 0.557E+02 0.507E+01 -.131E+02 -.769E+00 -.874E-04 0.621E-03 0.514E-03
-.200E+03 -.823E+03 -.589E+02 0.245E+03 0.838E+03 0.514E+02 -.447E+02 -.149E+02 0.749E+01 -.210E-02 0.218E-02 -.206E-02
0.119E+03 -.861E+03 0.334E+03 -.138E+03 0.877E+03 -.371E+03 0.193E+02 -.164E+02 0.373E+02 0.115E-02 0.108E-02 0.271E-02
0.462E+02 -.805E+03 -.324E+03 -.585E+02 0.820E+03 0.367E+03 0.125E+02 -.150E+02 -.431E+02 -.126E-02 0.196E-02 -.378E-02
0.179E+03 -.762E+03 -.311E+02 -.199E+03 0.773E+03 0.382E+02 0.211E+02 -.105E+02 -.727E+01 0.252E-02 0.313E-02 0.138E-02
0.142E+02 -.823E+03 -.284E+02 -.165E+02 0.867E+03 0.355E+02 0.238E+01 -.448E+02 -.723E+01 -.206E-04 -.306E-02 -.211E-03
-.231E+03 -.694E+03 0.232E+03 0.264E+03 0.695E+03 -.246E+03 -.329E+02 -.139E+01 0.132E+02 -.703E-03 0.316E-02 0.445E-02
-----------------------------------------------------------------------------------------------
-.817E+02 0.669E+02 0.423E+02 -.568E-13 0.000E+00 0.369E-12 0.818E+02 -.669E+02 -.422E+02 -.708E-03 0.326E-01 0.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51011 7.80131 0.67676 0.001626 -0.000626 0.000453
6.51518 9.75966 4.81543 0.001214 -0.000992 -0.006531
0.76250 7.79259 2.08549 0.001061 0.001259 0.001912
0.76334 9.71682 3.44167 0.000929 -0.007496 0.012534
6.59386 13.75539 4.76432 -0.040996 -0.068711 0.026218
0.78870 13.61910 3.30215 0.048352 0.009941 0.018591
6.49067 11.62988 0.72268 0.025148 -0.024889 -0.002534
6.48247 5.82662 4.79277 -0.000164 -0.001686 -0.002670
0.76094 11.61773 2.08258 0.003628 -0.009585 0.010901
0.73297 5.80629 3.39851 0.002514 -0.001282 0.003806
2.69526 16.70899 5.59992 -0.275619 -0.383189 0.286724
6.51512 7.80820 6.12391 -0.000093 -0.005269 0.005194
6.50816 9.74535 10.17658 0.010962 -0.012560 -0.010516
0.76492 7.84309 7.52902 0.002206 -0.007481 0.002893
0.77103 9.83376 8.81270 -0.001877 0.009522 0.005547
6.53042 13.61408 10.30554 0.042057 0.015989 -0.000935
0.79674 13.75406 8.89655 -0.003241 0.160202 -0.087072
6.52274 11.76440 6.06782 0.007904 -0.013947 0.008702
6.48271 5.80817 10.21468 -0.000136 0.001512 -0.001131
0.77619 11.81201 7.47717 0.004120 0.078733 0.039955
0.73665 5.83893 8.83126 0.002418 0.001761 0.000094
2.67920 7.80162 0.67813 0.001154 -0.001152 0.000379
2.68376 9.74403 4.80416 0.000084 0.042584 0.007129
4.59514 7.80786 2.08515 0.001763 -0.007737 0.004057
4.60383 9.73176 3.44643 -0.000955 -0.025188 0.011126
2.68482 13.70411 4.72252 0.080953 0.048211 0.040116
4.65283 13.73259 3.38589 -0.025677 -0.004052 -0.011433
2.71510 11.62514 0.74928 -0.012602 -0.016640 -0.006072
2.64747 5.81696 4.79161 0.002142 0.002528 -0.005955
4.61619 11.68771 2.16851 0.010746 -0.044273 -0.045294
4.56563 5.82045 3.40144 0.000115 -0.003101 0.000895
2.67503 7.79747 6.12112 0.002076 0.010659 -0.001053
2.69287 9.74918 10.18435 -0.008151 -0.001154 -0.004134
4.59404 7.82008 7.51588 -0.001088 0.002974 0.005212
4.59993 9.80003 8.80006 -0.001600 -0.009510 0.009986
2.71560 13.60414 10.33406 -0.023325 0.002812 -0.009905
4.60732 13.71187 8.87694 -0.015940 0.069576 -0.052390
2.69605 11.73707 6.07445 -0.014582 0.122204 -0.025858
2.65301 5.80815 10.21616 0.000099 0.001499 -0.000900
4.61050 11.77818 7.48583 -0.004787 -0.012810 -0.005597
4.56714 5.82622 8.82790 0.002497 -0.001219 0.000763
4.54288 16.78071 8.05850 -0.186778 0.106050 -0.000929
2.56709 15.01143 5.66807 -0.148486 -0.145018 0.061686
0.86744 14.92842 2.25967 0.001009 0.022140 -0.018335
2.56583 4.50998 5.85507 0.002104 0.010029 -0.000757
0.64783 4.49559 2.33986 0.002151 0.002170 0.001369
2.78588 14.93046 0.50557 0.030852 0.003372 0.013750
0.83696 15.30807 8.46383 -0.016216 -0.479978 0.513646
2.56594 4.50389 0.44500 0.001819 0.003158 -0.001733
0.65121 4.55945 7.73565 0.001072 0.002599 0.002077
6.69373 14.96821 5.85342 0.047283 -0.040884 0.019009
4.72490 14.98002 2.27423 0.034401 0.004871 -0.022458
6.39550 4.52319 5.86004 0.001315 -0.000739 -0.001239
4.48317 4.51200 2.33966 0.000669 0.003087 0.000548
6.60278 14.94692 0.47207 -0.008854 -0.004384 0.024459
4.56736 15.11380 8.05256 0.015083 0.129653 0.051355
6.39763 4.50378 0.44319 0.000958 0.002409 -0.001794
4.48079 4.53996 7.74051 0.002401 0.000797 0.001848
0.10125 15.05350 1.61566 -0.021875 0.008242 -0.023509
7.15520 4.44112 6.51279 0.002968 -0.002028 0.000693
1.40661 4.40599 1.68854 0.002318 -0.003792 -0.001848
2.01900 15.04800 1.15919 0.002185 0.001083 -0.003601
0.82194 15.85931 7.64416 0.143943 0.309198 -0.525317
7.15626 4.41098 1.09447 0.002868 -0.003488 0.000381
1.41430 4.46103 7.08876 0.001305 -0.002778 -0.000861
7.29893 15.74503 5.78732 0.041377 0.123316 -0.001077
3.94928 15.08529 1.63587 -0.022887 0.007543 0.014751
3.32444 4.42561 6.50825 0.003820 -0.002760 0.000656
5.24156 4.41986 1.68808 0.002304 -0.001936 -0.001014
5.84979 15.05419 1.14371 -0.025163 0.029221 0.011048
3.32466 4.41528 1.09662 0.002560 -0.003385 0.002064
5.24215 4.45026 7.09038 0.002869 -0.005496 -0.001909
3.38586 19.04559 7.02030 -0.099974 0.300193 0.233447
3.40665 17.43931 6.99629 0.090769 0.051735 -0.251701
6.05754 17.23658 7.81185 -0.304196 -0.038809 0.002587
2.00411 17.27090 4.24494 0.305883 0.109280 0.179592
4.14956 17.22521 9.54420 0.145613 -0.109218 0.068174
1.05428 16.79524 6.36742 0.322821 -0.123830 -0.151684
3.34034 20.02238 7.17127 0.044070 -0.170023 -0.119261
4.26332 16.65895 4.94040 -0.249296 -0.009013 -0.297315
-----------------------------------------------------------------------------------
total drift: 0.024312 0.020578 0.069713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9155414665 eV
energy without entropy= -445.8360371193 energy(sigma->0) = -445.88904002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.705 0.920 0.174 1.799
6 0.714 0.921 0.154 1.789
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.881 0.445 1.922
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 0.905 0.153 1.777
17 0.708 0.901 0.182 1.792
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.935 0.063 1.721
26 0.706 0.923 0.183 1.812
27 0.715 0.903 0.153 1.770
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.729 0.929 0.058 1.716
31 0.707 0.914 0.148 1.769
32 0.725 0.927 0.057 1.710
33 0.723 0.929 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 0.907 0.154 1.779
37 0.707 0.904 0.175 1.786
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.944 0.475 2.046
43 1.243 2.955 0.006 4.203
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.960 0.008 4.208
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.948 0.009 4.201
52 1.247 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 4.193
56 1.238 2.963 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.008 2.075 0.006 3.090
75 1.475 3.745 0.006 5.225
76 1.474 3.748 0.005 5.227
77 1.474 3.748 0.006 5.228
78 1.471 3.732 0.003 5.207
79 1.471 3.738 0.006 5.216
80 1.476 3.726 0.004 5.206
--------------------------------------------------
tot 61.80 110.30 5.02 177.13
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 819.488
User time (sec): 817.552
System time (sec): 1.936
Elapsed time (sec): 819.586
Maximum memory used (kb): 1601008.
Average memory used (kb): N/A
Minor page faults: 176232
Major page faults: 0
Voluntary context switches: 9246