iterations/neb0_image06_iter11_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 10:25:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.335 0.657 0.523- 78 1.60 76 1.62 43 1.64 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.101 0.539 0.826- 48 1.71 16 2.33 36 2.36 20 2.36
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.606 0.541 0.312- 52 1.69 26 2.35 5 2.36 30 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.951- 47 1.69 28 2.35 17 2.36 37 2.36
37 0.600 0.540 0.822- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.744- 75 1.58 77 1.59 56 1.61 74 1.74
43 0.341 0.592 0.526- 11 1.64 26 1.69
44 0.113 0.590 0.210- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.69
48 0.116 0.602 0.768- 63 0.95 17 1.71
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.861 0.593 0.533- 66 0.98 5 1.67
52 0.616 0.591 0.209- 67 1.02 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.61 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.070 0.628 0.713- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.529- 51 0.98
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.443 0.749 0.648- 79 0.92
74 0.460 0.687 0.636- 11 1.73 42 1.74
75 0.797 0.678 0.721- 42 1.58
76 0.318 0.681 0.385- 11 1.62
77 0.547 0.681 0.877- 42 1.59
78 0.140 0.666 0.570- 11 1.60
79 0.434 0.785 0.662- 73 0.92
80 0.565 0.711 0.497-
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)
0.848918690 0.307552420 0.062854360
0.849469260 0.385265010 0.444397200
0.098806680 0.307347170 0.192525040
0.099065150 0.383389430 0.317754490
0.858232420 0.541734860 0.436718530
0.102911170 0.537442380 0.306336850
0.847545340 0.458840470 0.066261840
0.845269150 0.229656260 0.442031610
0.099250730 0.458464180 0.192197160
0.095118520 0.228912480 0.313983960
0.335497280 0.656709880 0.523130680
0.849321690 0.307985310 0.564909050
0.849289850 0.384195250 0.938945950
0.099068370 0.308878860 0.694120700
0.100108820 0.387298690 0.812768620
0.851527600 0.537136980 0.949272300
0.100769920 0.538831860 0.825609910
0.850931120 0.464195730 0.561255920
0.845287070 0.228889400 0.942501280
0.100325120 0.465578640 0.691073540
0.095400890 0.229962450 0.815056050
0.348917630 0.307562400 0.062971450
0.349681900 0.384715030 0.443650760
0.598981310 0.307700670 0.192450200
0.599934030 0.383814400 0.317820860
0.351556490 0.538667850 0.432845760
0.606333960 0.540521980 0.311661290
0.352466220 0.458628860 0.067926490
0.345079450 0.229353800 0.441895320
0.601121850 0.460408460 0.197740290
0.595214050 0.229210370 0.314069780
0.348595320 0.307637590 0.564822480
0.350454400 0.384277530 0.939434050
0.598898130 0.308283840 0.693272610
0.599793070 0.386319810 0.812214640
0.351508740 0.536815360 0.951331690
0.599561680 0.540260750 0.822338300
0.350698750 0.463092850 0.561981790
0.345351330 0.228902190 0.942650450
0.600846980 0.464594240 0.690998600
0.595257380 0.229643040 0.814925650
0.602958160 0.659973090 0.744351820
0.340610470 0.592070360 0.525618330
0.112700490 0.589695100 0.210179970
0.334253530 0.177942270 0.540747910
0.084021370 0.177205500 0.215975480
0.362841770 0.589380570 0.046640320
0.116182330 0.601791960 0.768477690
0.334211480 0.177367530 0.041081600
0.084414430 0.179279470 0.714239110
0.861376350 0.593240310 0.532828130
0.616193140 0.590597110 0.209316860
0.834079960 0.178343930 0.541146170
0.584395780 0.177558850 0.215881040
0.862207640 0.589954520 0.044019210
0.592874360 0.596436920 0.741935710
0.834298160 0.177367470 0.040965590
0.584182150 0.178809840 0.714538360
0.012533240 0.593895160 0.149991820
0.933294600 0.175066750 0.601337180
0.183019990 0.173675050 0.155836330
0.262524230 0.593784270 0.106624620
0.069743230 0.627612340 0.713433650
0.933243750 0.173833420 0.101171750
0.183858900 0.175597030 0.654363400
0.949119640 0.621389460 0.529368970
0.514079890 0.594638500 0.150379670
0.433295670 0.174610950 0.601025490
0.683360720 0.173990120 0.155711180
0.762965510 0.593838660 0.105142020
0.433249070 0.173878400 0.101204380
0.683518980 0.175363950 0.654476480
0.443011520 0.749293150 0.648429600
0.460378280 0.686984470 0.635831210
0.797464130 0.677952900 0.720788310
0.317577840 0.680592670 0.385349220
0.546820630 0.680729430 0.876534450
0.139863620 0.665894520 0.570028700
0.434178900 0.784951690 0.661674950
0.564771300 0.711167880 0.496897180
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)
0.84891869 0.30755242 0.06285436
0.84946926 0.38526501 0.44439720
0.09880668 0.30734717 0.19252504
0.09906515 0.38338943 0.31775449
0.85823242 0.54173486 0.43671853
0.10291117 0.53744238 0.30633685
0.84754534 0.45884047 0.06626184
0.84526915 0.22965626 0.44203161
0.09925073 0.45846418 0.19219716
0.09511852 0.22891248 0.31398396
0.33549728 0.65670988 0.52313068
0.84932169 0.30798531 0.56490905
0.84928985 0.38419525 0.93894595
0.09906837 0.30887886 0.69412070
0.10010882 0.38729869 0.81276862
0.85152760 0.53713698 0.94927230
0.10076992 0.53883186 0.82560991
0.85093112 0.46419573 0.56125592
0.84528707 0.22888940 0.94250128
0.10032512 0.46557864 0.69107354
0.09540089 0.22996245 0.81505605
0.34891763 0.30756240 0.06297145
0.34968190 0.38471503 0.44365076
0.59898131 0.30770067 0.19245020
0.59993403 0.38381440 0.31782086
0.35155649 0.53866785 0.43284576
0.60633396 0.54052198 0.31166129
0.35246622 0.45862886 0.06792649
0.34507945 0.22935380 0.44189532
0.60112185 0.46040846 0.19774029
0.59521405 0.22921037 0.31406978
0.34859532 0.30763759 0.56482248
0.35045440 0.38427753 0.93943405
0.59889813 0.30828384 0.69327261
0.59979307 0.38631981 0.81221464
0.35150874 0.53681536 0.95133169
0.59956168 0.54026075 0.82233830
0.35069875 0.46309285 0.56198179
0.34535133 0.22890219 0.94265045
0.60084698 0.46459424 0.69099860
0.59525738 0.22964304 0.81492565
0.60295816 0.65997309 0.74435182
0.34061047 0.59207036 0.52561833
0.11270049 0.58969510 0.21017997
0.33425353 0.17794227 0.54074791
0.08402137 0.17720550 0.21597548
0.36284177 0.58938057 0.04664032
0.11618233 0.60179196 0.76847769
0.33421148 0.17736753 0.04108160
0.08441443 0.17927947 0.71423911
0.86137635 0.59324031 0.53282813
0.61619314 0.59059711 0.20931686
0.83407996 0.17834393 0.54114617
0.58439578 0.17755885 0.21588104
0.86220764 0.58995452 0.04401921
0.59287436 0.59643692 0.74193571
0.83429816 0.17736747 0.04096559
0.58418215 0.17880984 0.71453836
0.01253324 0.59389516 0.14999182
0.93329460 0.17506675 0.60133718
0.18301999 0.17367505 0.15583633
0.26252423 0.59378427 0.10662462
0.06974323 0.62761234 0.71343365
0.93324375 0.17383342 0.10117175
0.18385890 0.17559703 0.65436340
0.94911964 0.62138946 0.52936897
0.51407989 0.59463850 0.15037967
0.43329567 0.17461095 0.60102549
0.68336072 0.17399012 0.15571118
0.76296551 0.59383866 0.10514202
0.43324907 0.17387840 0.10120438
0.68351898 0.17536395 0.65447648
0.44301152 0.74929315 0.64842960
0.46037828 0.68698447 0.63583121
0.79746413 0.67795290 0.72078831
0.31757784 0.68059267 0.38534922
0.54682063 0.68072943 0.87653445
0.13986362 0.66589452 0.57002870
0.43417890 0.78495169 0.66167495
0.56477130 0.71116788 0.49689718
position of ions in cartesian coordinates (Angst):
6.50534881 7.78913410 0.68116904
6.50956789 9.75729870 4.81604800
0.75716547 7.78393590 2.08644391
0.75914615 9.70979738 3.44358802
6.57672086 13.72008541 4.73283226
0.78861859 13.61137320 3.31985209
6.49482469 11.62068551 0.71809679
6.47738202 5.81632037 4.79041149
0.76056827 11.61115552 2.08289059
0.72890273 5.79748325 3.40272581
2.57094921 16.63196576 5.66930319
6.50843704 7.80009756 6.12206625
6.50819305 9.73020574 10.17560139
0.75917083 7.82272778 7.52236650
0.76714390 9.80880408 8.80818485
6.52534115 13.60363858 10.28751073
0.77220997 13.64656345 8.94734925
6.52077027 11.75631390 6.08247633
6.47751935 5.79689872 10.21413142
0.76880143 11.79133775 7.48934363
0.73106656 5.82407500 8.83297433
2.67379069 7.78938685 0.68243798
2.67964737 9.74336979 4.80795864
4.59005368 7.79288871 2.08563285
4.59735447 9.72056026 3.44430729
2.69401254 13.64240970 4.69086204
4.64639777 13.68936777 3.37755443
2.70098389 11.61532623 0.73613703
2.64437833 5.80866021 4.78893448
4.60645685 11.66039674 2.14296294
4.56118479 5.80502767 3.40365586
2.67132080 7.79129113 6.12112807
2.68556711 9.73228958 10.18089105
4.58941626 7.80765819 7.51317553
4.59627427 9.78401277 8.80218123
2.69364663 13.59549317 10.30982887
4.59450111 13.68275181 8.91189397
2.68743959 11.72838214 6.09034277
2.64646178 5.79722264 10.21574802
4.60435049 11.76640664 7.48853149
4.56151683 5.81598556 8.83156115
4.62052868 16.71461047 8.06673420
2.61013209 14.99489235 5.69626250
0.86363512 14.93473604 2.27777498
2.56141823 4.50660152 5.86022570
0.64386416 4.48794193 2.34058243
2.78049277 14.92677019 0.50545327
0.89031681 15.24110354 8.32819253
2.56109599 4.49204554 0.44521198
0.64687622 4.54046771 7.74039494
6.60081311 15.02452274 5.77439698
4.72194965 14.95758053 2.26842123
6.39163814 4.51677404 5.86454174
4.47828330 4.49689095 2.33955896
6.60718337 14.94130616 0.47704762
4.54325551 15.10548072 8.04055019
6.39331023 4.49204402 0.44395475
4.47664623 4.52857377 7.74363799
0.09604347 15.04110760 1.62550035
7.15192985 4.43377552 6.51684737
1.40250049 4.39852905 1.68883883
2.01174943 15.03829918 1.15551873
0.53444935 15.89503565 7.73166596
7.15154018 4.40253996 1.09642456
1.40892914 4.44720550 7.09150630
7.27319871 15.73743374 5.73690916
3.93944561 15.05993358 1.62970358
3.32038805 4.42223184 6.51346950
5.23666153 4.40650858 1.68748254
5.84668100 15.03967667 1.13945141
3.32003095 4.40367913 1.09677818
5.23787430 4.44130247 7.09273178
3.39484158 18.97674818 7.02720017
3.52792480 17.39870608 6.89066814
6.11104737 17.16997074 7.81137032
2.43363075 17.23682608 4.17612969
4.19034117 17.24028969 9.49923173
1.07178891 16.86457779 6.17754923
3.32715633 19.87984349 7.17074347
4.32789895 18.01117996 5.38500393
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2359
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) : 0.2096309E+04 (-0.1161061E+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 = 23402.22098031
-Hartree energ DENC = -37579.22561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16788987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02151860
eigenvalues EBANDS = -536.96268157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.30944955 eV
energy without entropy = 2096.28793095 energy(sigma->0) = 2096.30227668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233769E+04 (-0.2143165E+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 = 23402.22098031
-Hartree energ DENC = -37579.22561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16788987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00407267
eigenvalues EBANDS = -2770.71431832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.45963313 eV
energy without entropy = -137.46370580 energy(sigma->0) = -137.46099069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3254566E+03 (-0.3204246E+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 = 23402.22098031
-Hartree energ DENC = -37579.22561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16788987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03191885
eigenvalues EBANDS = -3096.13490293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.91620926 eV
energy without entropy = -462.88429041 energy(sigma->0) = -462.90556964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275956E+02 (-0.1272063E+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 = 23402.22098031
-Hartree energ DENC = -37579.22561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16788987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119034
eigenvalues EBANDS = -3108.89519114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.67576896 eV
energy without entropy = -475.64457862 energy(sigma->0) = -475.66537218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4060684E+00 (-0.4058323E+00)
number of electron 325.9999697 magnetization
augmentation part 12.2786719 magnetization
Broyden mixing:
rms(total) = 0.42970E+01 rms(broyden)= 0.42936E+01
rms(prec ) = 0.44980E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -37579.22561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16788987
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119021
eigenvalues EBANDS = -3109.30125966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.08183735 eV
energy without entropy = -476.05064714 energy(sigma->0) = -476.07144062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2724929E+02 (-0.1509891E+02)
number of electron 325.9999735 magnetization
augmentation part 8.9098663 magnetization
Broyden mixing:
rms(total) = 0.31194E+01 rms(broyden)= 0.31165E+01
rms(prec ) = 0.33038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -37987.16820780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.84261941
PAW double counting = 19888.29169227 -19219.56756757
entropy T*S EENTRO = 0.03836342
eigenvalues EBANDS = -2694.37230284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.83254859 eV
energy without entropy = -448.87091201 energy(sigma->0) = -448.84533640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7564087E+00 (-0.1121694E+02)
number of electron 325.9999739 magnetization
augmentation part 9.4120398 magnetization
Broyden mixing:
rms(total) = 0.17721E+01 rms(broyden)= 0.17693E+01
rms(prec ) = 0.19031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
1.2178 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38009.37153021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.16414889
PAW double counting = 25221.94232033 -24552.40610075
entropy T*S EENTRO = -0.01419312
eigenvalues EBANDS = -2673.49363959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.07613993 eV
energy without entropy = -448.06194681 energy(sigma->0) = -448.07140889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2689225E+01 (-0.1270596E+01)
number of electron 325.9999751 magnetization
augmentation part 9.0872166 magnetization
Broyden mixing:
rms(total) = 0.10070E+01 rms(broyden)= 0.10028E+01
rms(prec ) = 0.10436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
1.4128 1.0281 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38053.60114953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29634913
PAW double counting = 30190.82078055 -29521.67071741
entropy T*S EENTRO = 0.00358732
eigenvalues EBANDS = -2630.33861962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38691503 eV
energy without entropy = -445.39050236 energy(sigma->0) = -445.38811081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5401557E+00 (-0.6082095E+00)
number of electron 325.9999760 magnetization
augmentation part 9.0017672 magnetization
Broyden mixing:
rms(total) = 0.73702E+00 rms(broyden)= 0.73543E+00
rms(prec ) = 0.77203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9566
1.5570 0.5247 0.8724 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38071.24045275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.53666633
PAW double counting = 33090.38601038 -32421.40039413
entropy T*S EENTRO = 0.00576450
eigenvalues EBANDS = -2614.23720815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84675930 eV
energy without entropy = -444.85252379 energy(sigma->0) = -444.84868080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4390847E+00 (-0.2048705E+00)
number of electron 325.9999748 magnetization
augmentation part 9.2433201 magnetization
Broyden mixing:
rms(total) = 0.27510E+00 rms(broyden)= 0.27241E+00
rms(prec ) = 0.28997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.0599 1.0847 1.0847 0.5256 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38080.15753847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.41223241
PAW double counting = 33846.69261644 -33177.29660157
entropy T*S EENTRO = -0.02573459
eigenvalues EBANDS = -2606.13550336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40767461 eV
energy without entropy = -444.38194002 energy(sigma->0) = -444.39909641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3433446E-01 (-0.7459590E-01)
number of electron 325.9999745 magnetization
augmentation part 9.3173412 magnetization
Broyden mixing:
rms(total) = 0.30688E+00 rms(broyden)= 0.30537E+00
rms(prec ) = 0.34089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.3417 1.0960 1.0960 1.0759 0.5899 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38096.21971377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04920932
PAW double counting = 34726.86020547 -34057.46438664
entropy T*S EENTRO = -0.05279055
eigenvalues EBANDS = -2591.71738741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44200906 eV
energy without entropy = -444.38921851 energy(sigma->0) = -444.42441221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1271031E+00 (-0.1753529E+00)
number of electron 325.9999755 magnetization
augmentation part 9.0852189 magnetization
Broyden mixing:
rms(total) = 0.33288E+00 rms(broyden)= 0.32981E+00
rms(prec ) = 0.36501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.4241 1.5853 0.9312 0.9312 0.6127 0.6127 0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38100.38544960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79452258
PAW double counting = 35134.04305548 -34464.78141960
entropy T*S EENTRO = 0.01641762
eigenvalues EBANDS = -2588.35909311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.56911211 eV
energy without entropy = -444.58552973 energy(sigma->0) = -444.57458465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1562099E+00 (-0.1170322E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1093871 magnetization
Broyden mixing:
rms(total) = 0.20934E+00 rms(broyden)= 0.20933E+00
rms(prec ) = 0.23338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.2794 2.2794 0.9316 0.9316 0.5008 0.6084 0.6496 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.62950534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85873281
PAW double counting = 35020.21628337 -34350.83814070
entropy T*S EENTRO = -0.01095763
eigenvalues EBANDS = -2586.11216920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41290218 eV
energy without entropy = -444.40194455 energy(sigma->0) = -444.40924963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3210362E-01 (-0.1157164E-01)
number of electron 325.9999750 magnetization
augmentation part 9.1833961 magnetization
Broyden mixing:
rms(total) = 0.41487E-01 rms(broyden)= 0.38977E-01
rms(prec ) = 0.42458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.3520 2.3520 0.9419 0.9419 0.4938 0.6733 0.6733 0.6547 0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.24773080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76859915
PAW double counting = 34794.73764437 -34125.27082873
entropy T*S EENTRO = -0.02405403
eigenvalues EBANDS = -2586.44728303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38079855 eV
energy without entropy = -444.35674452 energy(sigma->0) = -444.37278054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1120405E-01 (-0.2153008E-02)
number of electron 325.9999751 magnetization
augmentation part 9.1787878 magnetization
Broyden mixing:
rms(total) = 0.56477E-01 rms(broyden)= 0.56469E-01
rms(prec ) = 0.63504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.5847 2.5847 0.9773 0.9773 0.9720 0.9720 0.4963 0.6508 0.6390 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.27223165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80610793
PAW double counting = 34753.27979908 -34083.80763818
entropy T*S EENTRO = -0.02567185
eigenvalues EBANDS = -2586.47522244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39200260 eV
energy without entropy = -444.36633075 energy(sigma->0) = -444.38344532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4324288E-02 (-0.9314764E-02)
number of electron 325.9999749 magnetization
augmentation part 9.2169676 magnetization
Broyden mixing:
rms(total) = 0.62970E-01 rms(broyden)= 0.62255E-01
rms(prec ) = 0.71130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.6593 2.4991 1.2064 1.2064 0.9448 0.9448 0.6549 0.6549 0.4989 0.6646
0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.89438739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82438183
PAW double counting = 34653.52370274 -33984.02350143
entropy T*S EENTRO = -0.02191645
eigenvalues EBANDS = -2585.90746072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39632689 eV
energy without entropy = -444.37441044 energy(sigma->0) = -444.38902141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2626724E-02 (-0.8704427E-03)
number of electron 325.9999750 magnetization
augmentation part 9.2006120 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11134E-01
rms(prec ) = 0.13543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.6281 2.5667 1.2217 1.2217 0.9813 0.9813 0.7700 0.7700 0.4975 0.6562
0.6368 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.85522070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85881820
PAW double counting = 34673.90372315 -34004.41673607
entropy T*S EENTRO = -0.02245400
eigenvalues EBANDS = -2585.96468527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39370016 eV
energy without entropy = -444.37124617 energy(sigma->0) = -444.38621550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2051894E-02 (-0.1547876E-03)
number of electron 325.9999750 magnetization
augmentation part 9.2042207 magnetization
Broyden mixing:
rms(total) = 0.21322E-01 rms(broyden)= 0.21311E-01
rms(prec ) = 0.24865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.9123 2.4567 1.4778 1.4778 1.1547 1.0745 0.8648 0.8648 0.4983 0.6795
0.6795 0.6460 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.80904943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86035255
PAW double counting = 34671.58694716 -34002.09970967
entropy T*S EENTRO = -0.02192706
eigenvalues EBANDS = -2586.01522013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39575206 eV
energy without entropy = -444.37382500 energy(sigma->0) = -444.38844304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1496730E-02 (-0.5625456E-03)
number of electron 325.9999750 magnetization
augmentation part 9.1926589 magnetization
Broyden mixing:
rms(total) = 0.11746E-01 rms(broyden)= 0.11449E-01
rms(prec ) = 0.13217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.9972 2.7182 2.1400 1.4146 1.4146 0.9923 0.9923 0.8637 0.8637 0.6464
0.6464 0.4984 0.6657 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.62361845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88035518
PAW double counting = 34675.23411275 -34005.75093021
entropy T*S EENTRO = -0.02355355
eigenvalues EBANDS = -2586.21646903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39724879 eV
energy without entropy = -444.37369523 energy(sigma->0) = -444.38939760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2168098E-02 (-0.6741308E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1939171 magnetization
Broyden mixing:
rms(total) = 0.71542E-02 rms(broyden)= 0.71525E-02
rms(prec ) = 0.82304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
3.4656 2.6128 2.2647 1.3500 1.3500 1.1064 1.1064 0.8824 0.8824 0.6472
0.6472 0.4983 0.7510 0.7277 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.31157240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87816500
PAW double counting = 34671.44970563 -34001.96613533
entropy T*S EENTRO = -0.02339454
eigenvalues EBANDS = -2586.52903977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39941688 eV
energy without entropy = -444.37602235 energy(sigma->0) = -444.39161871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6244522E-03 (-0.2377278E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1947593 magnetization
Broyden mixing:
rms(total) = 0.52892E-02 rms(broyden)= 0.52882E-02
rms(prec ) = 0.61029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
3.6693 2.5026 2.5026 1.3060 1.3060 1.1661 1.1661 0.8974 0.8974 0.6483
0.6483 0.8196 0.8196 0.4984 0.6501 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.13563887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87567533
PAW double counting = 34670.00237184 -34000.51977344
entropy T*S EENTRO = -0.02333591
eigenvalues EBANDS = -2586.70219481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40004134 eV
energy without entropy = -444.37670543 energy(sigma->0) = -444.39226270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4358822E-03 (-0.8513070E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1946942 magnetization
Broyden mixing:
rms(total) = 0.65726E-02 rms(broyden)= 0.65706E-02
rms(prec ) = 0.75055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
3.9505 2.4823 2.4823 1.5648 1.5648 1.0056 1.0056 0.9219 0.9219 0.8782
0.8782 0.6468 0.6468 0.4983 0.7891 0.6868 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38102.01971990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87553566
PAW double counting = 34670.49499579 -34001.01203316
entropy T*S EENTRO = -0.02342135
eigenvalues EBANDS = -2586.81868879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40047722 eV
energy without entropy = -444.37705587 energy(sigma->0) = -444.39267010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2490928E-03 (-0.2537755E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1966861 magnetization
Broyden mixing:
rms(total) = 0.12932E-02 rms(broyden)= 0.12061E-02
rms(prec ) = 0.14857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
5.0310 2.6252 2.6252 1.7923 1.4523 1.4523 1.2416 1.2416 0.9045 0.9045
0.6470 0.6470 0.8415 0.8415 0.4983 0.7985 0.6662 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.94167941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87394985
PAW double counting = 34669.01922469 -33999.53504890
entropy T*S EENTRO = -0.02311437
eigenvalues EBANDS = -2586.89691270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40072631 eV
energy without entropy = -444.37761194 energy(sigma->0) = -444.39302152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4136896E-03 (-0.1143927E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1969183 magnetization
Broyden mixing:
rms(total) = 0.14549E-02 rms(broyden)= 0.14457E-02
rms(prec ) = 0.15754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
6.1657 2.5952 2.3211 2.3211 1.5553 1.5553 1.0726 1.0726 0.9283 0.9283
0.8724 0.8724 0.6469 0.6469 0.4983 0.8344 0.7398 0.6737 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.74637561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87370337
PAW double counting = 34672.16601054 -34002.68115621
entropy T*S EENTRO = -0.02306319
eigenvalues EBANDS = -2587.09311343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40114000 eV
energy without entropy = -444.37807682 energy(sigma->0) = -444.39345227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.5691385E-04 (-0.1619104E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1972027 magnetization
Broyden mixing:
rms(total) = 0.18338E-02 rms(broyden)= 0.18317E-02
rms(prec ) = 0.20582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
6.2970 2.6110 2.4711 1.9927 1.9927 1.5741 1.0895 1.0895 1.0229 1.0229
0.8985 0.8985 0.6470 0.6470 0.8273 0.8273 0.4983 0.6474 0.6456 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.68878507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87240454
PAW double counting = 34671.27240637 -34001.78755137
entropy T*S EENTRO = -0.02302035
eigenvalues EBANDS = -2587.14950556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40119692 eV
energy without entropy = -444.37817657 energy(sigma->0) = -444.39352347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3091350E-04 (-0.1359152E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1972221 magnetization
Broyden mixing:
rms(total) = 0.14622E-02 rms(broyden)= 0.14620E-02
rms(prec ) = 0.16627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
6.7478 2.7916 2.4663 2.1397 1.7536 1.7536 1.1138 1.1138 0.9655 0.9655
0.8698 0.8698 0.4983 0.8602 0.6601 0.7260 0.6862 0.7965 0.7965 0.6469
0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.64743076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87217896
PAW double counting = 34672.33242558 -34002.84795354
entropy T*S EENTRO = -0.02303651
eigenvalues EBANDS = -2587.19026607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40122783 eV
energy without entropy = -444.37819132 energy(sigma->0) = -444.39354899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1772292E-04 (-0.1147150E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1968070 magnetization
Broyden mixing:
rms(total) = 0.43999E-03 rms(broyden)= 0.42875E-03
rms(prec ) = 0.47934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
7.3208 2.6789 2.6374 2.6374 1.5138 1.5138 1.3769 1.3769 0.9928 0.9928
0.6469 0.6469 0.8845 0.8845 0.9428 0.9428 0.4983 0.8285 0.8285 0.6481
0.6772 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.62037314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87262944
PAW double counting = 34673.03932432 -34003.55509327
entropy T*S EENTRO = -0.02310227
eigenvalues EBANDS = -2587.21748515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40124555 eV
energy without entropy = -444.37814328 energy(sigma->0) = -444.39354479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1666551E-04 (-0.3432447E-06)
number of electron 325.9999750 magnetization
augmentation part 9.1966794 magnetization
Broyden mixing:
rms(total) = 0.16647E-03 rms(broyden)= 0.16250E-03
rms(prec ) = 0.19238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
7.4564 2.7800 2.7800 2.3777 1.7374 1.7374 1.3075 1.3075 1.0100 1.0100
0.6469 0.6469 0.8889 0.8889 0.4983 0.9344 0.9344 0.8338 0.8338 0.8909
0.6606 0.6946 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.59302097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87276680
PAW double counting = 34672.74565137 -34003.26142983
entropy T*S EENTRO = -0.02311521
eigenvalues EBANDS = -2587.24496890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40126222 eV
energy without entropy = -444.37814701 energy(sigma->0) = -444.39355715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9992658E-05 (-0.1491121E-06)
number of electron 325.9999750 magnetization
augmentation part 9.1966794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.22098031
-Hartree energ DENC = -38101.57223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87280081
PAW double counting = 34672.80535826 -34003.32116722
entropy T*S EENTRO = -0.02312247
eigenvalues EBANDS = -2587.26576435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40127221 eV
energy without entropy = -444.37814974 energy(sigma->0) = -444.39356472
--------------------------------------------------------------------------------------------------------
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 -89.6302 2 -89.6680 3 -89.6278 4 -89.6449 5 -89.8392
6 -89.8016 7 -89.4932 8 -89.9755 9 -89.5067 10 -89.9682
11 -90.9556 12 -89.6012 13 -89.6543 14 -89.6191 15 -89.7205
16 -89.7502 17 -89.8458 18 -89.6355 19 -89.9616 20 -89.6638
21 -89.9733 22 -89.6279 23 -89.6840 24 -89.6326 25 -89.6336
26 -89.9800 27 -89.8584 28 -89.4861 29 -89.9788 30 -89.5151
31 -89.9722 32 -89.6053 33 -89.6569 34 -89.6110 35 -89.7027
36 -89.7484 37 -89.9917 38 -89.6774 39 -89.9614 40 -89.6888
41 -89.9739 42 -90.8319 43 -76.6648 44 -76.6137 45 -76.7692
46 -76.7697 47 -76.5119 48 -75.8944 49 -76.7705 50 -76.7723
51 -76.3627 52 -76.6277 53 -76.7638 54 -76.7703 55 -76.5412
56 -76.7427 57 -76.7715 58 -76.7660 59 -39.7727 60 -40.0774
61 -40.1070 62 -39.6818 63 -40.3036 64 -40.1043 65 -40.0803
66 -40.2837 67 -39.7251 68 -40.0867 69 -40.1045 70 -39.7074
71 -40.1067 72 -40.0742 73 -39.1532 74 -69.8366 75 -81.1108
76 -80.5308 77 -80.9385 78 -81.2987 79 -78.3602 80 -79.9388
E-fermi : -0.5655 XC(G=0): -5.5243 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6525 2.00000
2 -25.5192 2.00000
3 -24.9757 2.00000
4 -24.6100 2.00000
5 -23.2260 2.00000
6 -22.9195 2.00000
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21 -20.2014 2.00000
22 -20.0107 2.00000
23 -16.1003 2.00000
24 -12.1686 2.00000
25 -11.5067 2.00000
26 -11.1900 2.00000
27 -11.0890 2.00000
28 -10.8260 2.00000
29 -10.7737 2.00000
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31 -10.4919 2.00000
32 -10.3244 2.00000
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34 -10.1444 2.00000
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119 -3.9811 2.00000
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129 -3.4211 2.00000
130 -3.3388 2.00000
131 -3.3295 2.00000
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133 -3.2516 2.00000
134 -3.2228 2.00000
135 -3.1431 2.00000
136 -2.9920 2.00000
137 -2.9542 2.00000
138 -2.7184 2.00000
139 -2.5677 2.00000
140 -2.4600 2.00000
141 -2.4525 2.00000
142 -2.3757 2.00000
143 -2.2772 2.00000
144 -2.2340 2.00000
145 -2.1479 2.00000
146 -2.1394 2.00000
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148 -2.0965 2.00000
149 -2.0491 2.00000
150 -2.0399 2.00000
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152 -1.9702 2.00000
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154 -1.8807 2.00000
155 -1.7633 2.00000
156 -1.7437 2.00000
157 -1.6629 2.00000
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159 -1.4688 2.00000
160 -1.2436 2.00002
161 -1.0598 2.00263
162 -0.7831 2.06400
163 -0.4930 0.42892
164 -0.4657 0.26070
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166 0.8195 -0.00000
167 0.8261 -0.00000
168 0.8901 -0.00000
169 0.8983 -0.00000
170 0.8985 -0.00000
171 1.0588 -0.00000
172 1.0938 -0.00000
173 1.1386 -0.00000
174 1.1821 -0.00000
175 1.2385 -0.00000
176 1.3842 -0.00000
177 1.4184 -0.00000
178 1.5679 -0.00000
179 1.6975 -0.00000
180 1.7822 -0.00000
181 1.8607 -0.00000
182 1.8792 -0.00000
183 2.2522 -0.00000
184 2.2599 -0.00000
185 2.3373 -0.00000
186 2.3954 -0.00000
187 2.4219 -0.00000
188 2.4662 -0.00000
189 2.5851 -0.00000
190 2.6128 -0.00000
191 2.6569 -0.00000
192 2.6719 -0.00000
193 2.6988 -0.00000
194 2.7156 -0.00000
195 2.7449 -0.00000
196 2.9938 -0.00000
197 3.0048 -0.00000
198 3.0704 -0.00000
199 3.1723 -0.00000
200 3.3135 -0.00000
201 3.3521 -0.00000
202 3.3734 -0.00000
203 3.3803 -0.00000
204 3.4046 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6502 2.00000
2 -25.5204 2.00000
3 -24.9753 2.00000
4 -24.6091 2.00000
5 -23.2250 2.00000
6 -22.9190 2.00000
7 -21.3503 2.00000
8 -21.3483 2.00000
9 -21.3169 2.00000
10 -21.3153 2.00000
11 -21.2168 2.00000
12 -21.1979 2.00000
13 -20.8157 2.00000
14 -20.6573 2.00000
15 -20.6550 2.00000
16 -20.6332 2.00000
17 -20.6180 2.00000
18 -20.6149 2.00000
19 -20.5963 2.00000
20 -20.3718 2.00000
21 -20.3522 2.00000
22 -20.0126 2.00000
23 -16.0994 2.00000
24 -11.6440 2.00000
25 -11.6336 2.00000
26 -11.0403 2.00000
27 -11.0227 2.00000
28 -10.8715 2.00000
29 -10.7608 2.00000
30 -10.6326 2.00000
31 -10.6268 2.00000
32 -10.6117 2.00000
33 -10.4826 2.00000
34 -10.3887 2.00000
35 -10.3597 2.00000
36 -10.2069 2.00000
37 -10.1142 2.00000
38 -10.0953 2.00000
39 -10.0781 2.00000
40 -9.7232 2.00000
41 -9.5799 2.00000
42 -9.5271 2.00000
43 -9.4076 2.00000
44 -9.3715 2.00000
45 -9.2793 2.00000
46 -9.2075 2.00000
47 -9.1870 2.00000
48 -9.1853 2.00000
49 -9.1360 2.00000
50 -8.7638 2.00000
51 -8.5172 2.00000
52 -8.4788 2.00000
53 -8.2598 2.00000
54 -8.2517 2.00000
55 -8.2087 2.00000
56 -8.1210 2.00000
57 -8.1012 2.00000
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60 -7.6049 2.00000
61 -7.3411 2.00000
62 -7.3379 2.00000
63 -7.3163 2.00000
64 -7.3013 2.00000
65 -7.2415 2.00000
66 -7.2134 2.00000
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69 -6.9464 2.00000
70 -6.6917 2.00000
71 -6.6029 2.00000
72 -6.4987 2.00000
73 -6.4687 2.00000
74 -6.3983 2.00000
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76 -6.1770 2.00000
77 -6.0740 2.00000
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80 -5.8962 2.00000
81 -5.8345 2.00000
82 -5.7740 2.00000
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84 -5.7011 2.00000
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92 -5.2330 2.00000
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95 -5.1557 2.00000
96 -5.1404 2.00000
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98 -5.0056 2.00000
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100 -4.8750 2.00000
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103 -4.7945 2.00000
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121 -3.9820 2.00000
122 -3.8504 2.00000
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128 -3.5809 2.00000
129 -3.5396 2.00000
130 -3.4778 2.00000
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136 -3.1232 2.00000
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138 -3.0275 2.00000
139 -2.9113 2.00000
140 -2.8988 2.00000
141 -2.8697 2.00000
142 -2.8145 2.00000
143 -2.7497 2.00000
144 -2.7085 2.00000
145 -2.6646 2.00000
146 -2.5664 2.00000
147 -2.4824 2.00000
148 -2.4342 2.00000
149 -2.2563 2.00000
150 -2.1311 2.00000
151 -2.1221 2.00000
152 -2.0437 2.00000
153 -2.0182 2.00000
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159 -1.7113 2.00000
160 -1.6817 2.00000
161 -1.6673 2.00000
162 -1.5223 2.00000
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170 1.7430 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.9753 2.00000
4 -24.6095 2.00000
5 -23.2255 2.00000
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161 -1.0420 2.00385
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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 29426.56352-34983.00719 28958.59907 171.47403 -64.44515 5.77592
Hartree 33870.08711-28687.97186 32919.37016 96.35411 -38.29588 23.53547
E(xc) -1328.53656 -1329.38877 -1327.38981 0.30090 -0.16459 -0.09307
Local -67564.27428 59411.22141-66098.17158 -265.27720 90.93000 -39.97709
n-local 897.07060 903.86075 909.59408 1.00097 -1.07031 0.77271
augment -22.60049 -20.40475 -24.77034 -0.45491 1.24330 1.81321
Kinetic 4578.60219 4542.07847 4496.15339 -4.96504 14.28382 6.72032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4687526 -19.0552953 -22.0583803 -1.5671449 2.4811805 -1.4525327
in kB 1.1188328 -14.5155083 -16.8031299 -1.1937839 1.8900571 -1.1064773
external PRESSURE = -10.0666018 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.881E+00 0.464E+01 0.527E-04 0.553E-04 -.341E-04
-.324E+02 -.117E+03 0.229E+02 0.377E+02 0.123E+03 -.232E+02 -.537E+01 -.599E+01 0.115E+00 -.377E-04 0.284E-03 0.371E-04
0.369E+02 -.829E+02 0.284E+02 -.419E+02 0.837E+02 -.326E+02 0.507E+01 -.917E+00 0.427E+01 -.845E-04 0.226E-03 0.559E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 -.753E-05 0.577E-04 -.401E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 0.903E-05 -.136E-03 -.158E-04
0.338E+02 -.838E+02 -.329E+02 -.387E+02 0.847E+02 0.373E+02 0.495E+01 -.898E+00 -.443E+01 0.141E-03 0.156E-03 -.847E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 0.253E-04 -.136E-03 0.524E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.839E+00 0.465E+01 0.463E-05 0.600E-04 -.873E-06
0.394E+01 -.510E+02 -.120E+01 -.329E+01 0.399E+02 -.516E+00 -.660E+00 0.895E+01 0.146E+01 0.207E-03 -.568E-03 -.334E-03
0.387E+02 -.500E+03 -.889E+02 -.470E+02 0.512E+03 0.959E+02 0.855E+01 -.129E+02 -.768E+01 0.155E-02 0.148E-02 -.234E-02
-.219E+03 -.783E+03 -.754E+02 0.264E+03 0.799E+03 0.675E+02 -.453E+02 -.154E+02 0.783E+01 -.243E-02 0.792E-03 -.232E-02
0.671E+02 -.775E+03 0.366E+03 -.704E+02 0.795E+03 -.408E+03 0.330E+01 -.202E+02 0.428E+02 0.268E-02 0.130E-02 0.307E-02
0.532E+02 -.793E+03 -.335E+03 -.669E+02 0.811E+03 0.380E+03 0.136E+02 -.172E+02 -.443E+02 -.108E-02 0.718E-03 -.326E-02
0.208E+03 -.747E+03 -.131E+01 -.246E+03 0.759E+03 0.141E+02 0.373E+02 -.111E+02 -.124E+02 0.246E-02 0.128E-02 0.271E-03
0.436E+02 -.882E+03 -.749E+02 -.477E+02 0.937E+03 0.832E+02 0.382E+01 -.517E+02 -.772E+01 0.837E-03 -.350E-02 -.169E-02
-.217E+03 -.836E+03 0.269E+03 0.228E+03 0.847E+03 -.281E+03 -.103E+02 -.120E+02 0.129E+02 -.273E-02 -.131E-02 0.491E-02
-----------------------------------------------------------------------------------------------
-.103E+03 0.394E+02 0.436E+02 0.853E-13 0.000E+00 -.114E-12 0.103E+03 -.395E+02 -.435E+02 0.295E-02 0.280E-01 -.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50535 7.78913 0.68117 0.003649 0.001715 0.000046
6.50957 9.75730 4.81605 0.009221 -0.014819 0.010092
0.75717 7.78394 2.08644 0.002916 -0.005318 0.002434
0.75915 9.70980 3.44359 -0.006634 0.004035 -0.012236
6.57672 13.72009 4.73283 0.010004 0.268667 0.237168
0.78862 13.61137 3.31985 -0.009770 0.043764 -0.080275
6.49482 11.62069 0.71810 -0.017317 0.001391 0.035207
6.47738 5.81632 4.79041 0.002635 0.007266 0.004779
0.76057 11.61116 2.08289 0.002285 0.001491 -0.033764
0.72890 5.79748 3.40273 0.001008 0.004067 -0.003073
2.57095 16.63197 5.66930 0.200290 0.483638 -0.704868
6.50844 7.80010 6.12207 0.002627 -0.004510 -0.002780
6.50819 9.73021 10.17560 0.001492 0.016706 0.022710
0.75917 7.82273 7.52237 0.002007 -0.004127 0.002813
0.76714 9.80880 8.80818 -0.004187 -0.032702 -0.012335
6.52534 13.60364 10.28751 -0.181857 0.087382 0.054567
0.77221 13.64656 8.94735 0.041034 2.291945 -0.756567
6.52077 11.75631 6.08248 -0.007222 -0.013714 0.037036
6.47752 5.79690 10.21413 0.003104 0.006197 0.000398
0.76880 11.79134 7.48934 -0.023817 -0.223542 -0.127010
0.73107 5.82408 8.83297 0.003872 0.007958 -0.004912
2.67379 7.78939 0.68244 0.002504 -0.001746 0.000080
2.67965 9.74337 4.80796 -0.013271 -0.001478 0.002862
4.59005 7.79289 2.08563 0.002168 0.002842 0.007494
4.59735 9.72056 3.44431 0.004481 0.000058 0.010539
2.69401 13.64241 4.69086 0.024601 0.516375 0.269484
4.64640 13.68937 3.37755 0.034526 -0.036617 -0.177052
2.70098 11.61533 0.73614 0.009426 0.017375 0.028305
2.64438 5.80866 4.78893 0.003815 0.009094 0.000501
4.60646 11.66040 2.14296 0.007263 -0.064598 -0.069012
4.56118 5.80503 3.40366 0.003263 0.007964 -0.003544
2.67132 7.79129 6.12113 0.003160 0.003417 -0.004148
2.68557 9.73229 10.18089 -0.004083 0.013521 0.025596
4.58942 7.80766 7.51318 0.003354 0.000942 0.006280
4.59627 9.78401 8.80218 -0.002313 0.003972 -0.014266
2.69365 13.59549 10.30983 0.041671 0.128728 0.006924
4.59450 13.68275 8.91189 -0.031832 0.139961 0.050803
2.68744 11.72838 6.09034 0.006671 0.018408 0.077121
2.64646 5.79722 10.21575 0.002662 0.004474 0.000763
4.60435 11.76641 7.48853 0.012082 0.022128 -0.005550
4.56152 5.81599 8.83156 0.003374 0.003499 -0.002224
4.62053 16.71461 8.06673 -0.207280 0.179760 -0.396450
2.61013 14.99489 5.69626 0.613788 -0.150908 -0.663799
0.86364 14.93474 2.27777 -0.046525 -0.033617 0.055434
2.56142 4.50660 5.86023 0.002417 -0.000236 -0.002255
0.64386 4.48794 2.34058 -0.000964 -0.008932 -0.000647
2.78049 14.92677 0.50545 0.011947 -0.125461 -0.085196
0.89032 15.24110 8.32819 0.889487 -2.299518 1.648849
2.56110 4.49205 0.44521 -0.002785 -0.012372 -0.000393
0.64688 4.54047 7.74039 -0.003467 -0.010354 -0.000780
6.60081 15.02452 5.77440 -0.084085 -0.210002 -0.194227
4.72195 14.95758 2.26842 -0.121003 -0.010242 0.187853
6.39164 4.51677 5.86454 0.000645 -0.006435 -0.003169
4.47828 4.49689 2.33956 0.000069 -0.003987 0.001211
6.60718 14.94131 0.47705 0.063285 -0.103174 -0.104717
4.54326 15.10548 8.04055 -0.003517 -0.655547 0.215523
6.39331 4.49204 0.44395 -0.001400 -0.010243 0.000128
4.47665 4.52857 7.74364 -0.000215 -0.013223 -0.001454
0.09604 15.04111 1.62550 0.021265 -0.031476 0.015946
7.15193 4.43378 6.51685 0.001963 0.008151 -0.001848
1.40250 4.39853 1.68884 0.001826 0.006948 0.000451
2.01175 15.03830 1.15552 0.017666 -0.013943 -0.047495
0.53445 15.89504 7.73167 -0.710942 0.198538 -0.582617
7.15154 4.40254 1.09642 0.002338 0.004919 -0.001953
1.40893 4.44721 7.09151 0.003191 0.005587 -0.001084
7.27320 15.73743 5.73691 -0.096507 -0.108735 -0.178486
3.93945 15.05993 1.62970 0.030768 -0.051489 0.044896
3.32039 4.42223 6.51347 0.004419 0.008275 -0.002553
5.23666 4.40651 1.68748 0.001595 0.007557 0.000993
5.84668 15.03968 1.13945 -0.008915 -0.016262 -0.027965
3.32003 4.40368 1.09678 0.001444 0.006777 0.000667
5.23787 4.44130 7.09273 0.003123 0.003951 -0.000552
3.39484 18.97675 7.02720 -0.008360 -2.192411 -0.255045
3.52792 17.39871 6.89067 0.292854 -0.631384 -0.679739
6.11105 17.16997 7.81137 0.355575 0.235846 -0.093071
2.43363 17.23683 4.17613 -0.069099 -0.758460 0.435260
4.19034 17.24029 9.49923 -0.085355 0.103239 0.136046
1.07179 16.86458 6.17755 -1.238991 0.447350 0.376055
3.32716 19.87984 7.17074 -0.243187 3.116112 0.547939
4.32790 18.01118 5.38500 0.464069 -0.590406 0.777856
-----------------------------------------------------------------------------------
total drift: 0.052111 0.008578 0.085953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4012722099 eV
energy without entropy= -444.3781497440 energy(sigma->0) = -444.39356472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.919 0.159 1.781
6 0.708 0.932 0.152 1.791
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.621 0.926 0.469 2.016
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.924 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.710 0.927 0.150 1.786
17 0.703 0.889 0.147 1.739
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.923 0.056 1.704
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.706 0.910 0.152 1.768
27 0.709 0.920 0.150 1.779
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.925 0.150 1.783
37 0.704 0.906 0.156 1.766
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.967 0.503 2.098
43 1.241 2.951 0.006 4.197
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.933 0.009 4.189
48 1.229 2.958 0.007 4.194
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.939 0.009 4.192
52 1.246 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.188
56 1.237 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.151 0.007 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.152 0.009 0.001 0.162
74 1.023 2.019 0.009 3.051
75 1.474 3.757 0.006 5.236
76 1.476 3.740 0.006 5.222
77 1.475 3.749 0.006 5.230
78 1.471 3.774 0.005 5.249
79 1.470 3.778 0.009 5.256
80 1.499 3.596 0.003 5.098
--------------------------------------------------
tot 61.83 110.34 4.97 177.14
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 822.086
User time (sec): 820.318
System time (sec): 1.768
Elapsed time (sec): 822.275
Maximum memory used (kb): 1588208.
Average memory used (kb): N/A
Minor page faults: 165676
Major page faults: 0
Voluntary context switches: 9065