iterations/neb0_image02_iter1_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 07:51:34
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.351 0.657 0.519- 76 1.54 78 1.63 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.541 0.822- 48 1.64 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.355 0.592 0.520- 11 1.63 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.107 0.597 0.748- 63 0.86 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.97 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.032 0.622 0.735- 48 0.86
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.521- 51 0.97
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.731 0.642- 74 1.17
74 0.469 0.685 0.633- 73 1.17 42 1.69 11 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.375 0.681 0.389- 11 1.54
77 0.559 0.681 0.875- 42 1.60
78 0.146 0.669 0.544- 11 1.63
79 0.425 0.793 0.666- 80 1.69
80 0.572 0.779 0.555- 79 1.69
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)
0.848004980 0.306834180 0.063289200
0.848361800 0.385069230 0.444591240
0.097831480 0.306817830 0.193129910
0.098249430 0.382987470 0.318047130
0.854495960 0.541041730 0.435493210
0.103304980 0.537175920 0.308001010
0.848859280 0.458036460 0.065400650
0.844330660 0.228987120 0.442019820
0.099040310 0.458181450 0.192921660
0.094340300 0.228344350 0.314198340
0.350914900 0.656776320 0.518662590
0.847929240 0.307441050 0.564284100
0.849152970 0.383235740 0.938930700
0.097929770 0.307667630 0.693339810
0.099121670 0.385689680 0.812191190
0.850252940 0.536716490 0.949534510
0.098928710 0.540853870 0.821737450
0.849947610 0.463954450 0.562589820
0.844326990 0.228247300 0.942774450
0.099091880 0.464292930 0.692593410
0.094331480 0.229064310 0.815051240
0.347785780 0.306795960 0.063322770
0.348683820 0.384745450 0.444213380
0.597945120 0.306759330 0.192907740
0.598761690 0.382956340 0.317741860
0.354603830 0.539061610 0.433728360
0.605374340 0.537814620 0.308123910
0.349355300 0.457926160 0.066038840
0.344456140 0.228853120 0.441983310
0.599813470 0.458415540 0.193496700
0.594418600 0.228263380 0.313956280
0.347935010 0.307257030 0.564312410
0.348802170 0.383222280 0.939139900
0.597932610 0.307552150 0.693299660
0.599005770 0.385393670 0.812523340
0.348383390 0.536573580 0.950645330
0.597598990 0.539257600 0.823462950
0.349453830 0.463198960 0.563241470
0.344232480 0.228226040 0.942844490
0.599841210 0.463729710 0.692295650
0.594250680 0.229008350 0.815108530
0.602466140 0.658786270 0.740747300
0.355156920 0.592254080 0.520270520
0.111822480 0.589518330 0.212249140
0.333433100 0.177673170 0.541451450
0.083318480 0.176690450 0.216056200
0.360847700 0.588716970 0.046032440
0.106660500 0.597210690 0.748172710
0.333308240 0.176615150 0.041104110
0.083524540 0.178141430 0.714853730
0.846660900 0.595106210 0.519551620
0.614544280 0.588891200 0.209526940
0.833429990 0.177892230 0.541719220
0.583552470 0.176589540 0.215869430
0.862010140 0.589217860 0.044208440
0.592013950 0.594410430 0.742867620
0.833548260 0.176647140 0.041075760
0.583413340 0.178081760 0.714949090
0.011947400 0.593265250 0.152111040
0.932695000 0.174625780 0.601920450
0.182287420 0.173182390 0.155872490
0.261386910 0.593292570 0.106341830
0.032073010 0.622059690 0.734500190
0.932393410 0.173272770 0.101437260
0.182871820 0.174731100 0.654784150
0.941092260 0.620892380 0.521362970
0.512864270 0.593180100 0.151063480
0.432569740 0.174397030 0.601717840
0.682426060 0.173149470 0.155563200
0.762178400 0.593203630 0.104910820
0.432343500 0.173155150 0.101263950
0.682727610 0.174760450 0.654808840
0.456367870 0.731011520 0.641518990
0.468857620 0.685014590 0.633240420
0.805448470 0.673170260 0.721227530
0.375347680 0.680561010 0.388891840
0.559248510 0.680900070 0.875163910
0.145557080 0.669484650 0.543659740
0.424751590 0.792953240 0.666377240
0.571514030 0.779301910 0.554639110
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)
0.84800498 0.30683418 0.06328920
0.84836180 0.38506923 0.44459124
0.09783148 0.30681783 0.19312991
0.09824943 0.38298747 0.31804713
0.85449596 0.54104173 0.43549321
0.10330498 0.53717592 0.30800101
0.84885928 0.45803646 0.06540065
0.84433066 0.22898712 0.44201982
0.09904031 0.45818145 0.19292166
0.09434030 0.22834435 0.31419834
0.35091490 0.65677632 0.51866259
0.84792924 0.30744105 0.56428410
0.84915297 0.38323574 0.93893070
0.09792977 0.30766763 0.69333981
0.09912167 0.38568968 0.81219119
0.85025294 0.53671649 0.94953451
0.09892871 0.54085387 0.82173745
0.84994761 0.46395445 0.56258982
0.84432699 0.22824730 0.94277445
0.09909188 0.46429293 0.69259341
0.09433148 0.22906431 0.81505124
0.34778578 0.30679596 0.06332277
0.34868382 0.38474545 0.44421338
0.59794512 0.30675933 0.19290774
0.59876169 0.38295634 0.31774186
0.35460383 0.53906161 0.43372836
0.60537434 0.53781462 0.30812391
0.34935530 0.45792616 0.06603884
0.34445614 0.22885312 0.44198331
0.59981347 0.45841554 0.19349670
0.59441860 0.22826338 0.31395628
0.34793501 0.30725703 0.56431241
0.34880217 0.38322228 0.93913990
0.59793261 0.30755215 0.69329966
0.59900577 0.38539367 0.81252334
0.34838339 0.53657358 0.95064533
0.59759899 0.53925760 0.82346295
0.34945383 0.46319896 0.56324147
0.34423248 0.22822604 0.94284449
0.59984121 0.46372971 0.69229565
0.59425068 0.22900835 0.81510853
0.60246614 0.65878627 0.74074730
0.35515692 0.59225408 0.52027052
0.11182248 0.58951833 0.21224914
0.33343310 0.17767317 0.54145145
0.08331848 0.17669045 0.21605620
0.36084770 0.58871697 0.04603244
0.10666050 0.59721069 0.74817271
0.33330824 0.17661515 0.04110411
0.08352454 0.17814143 0.71485373
0.84666090 0.59510621 0.51955162
0.61454428 0.58889120 0.20952694
0.83342999 0.17789223 0.54171922
0.58355247 0.17658954 0.21586943
0.86201014 0.58921786 0.04420844
0.59201395 0.59441043 0.74286762
0.83354826 0.17664714 0.04107576
0.58341334 0.17808176 0.71494909
0.01194740 0.59326525 0.15211104
0.93269500 0.17462578 0.60192045
0.18228742 0.17318239 0.15587249
0.26138691 0.59329257 0.10634183
0.03207301 0.62205969 0.73450019
0.93239341 0.17327277 0.10143726
0.18287182 0.17473110 0.65478415
0.94109226 0.62089238 0.52136297
0.51286427 0.59318010 0.15106348
0.43256974 0.17439703 0.60171784
0.68242606 0.17314947 0.15556320
0.76217840 0.59320363 0.10491082
0.43234350 0.17315515 0.10126395
0.68272761 0.17476045 0.65480884
0.45636787 0.73101152 0.64151899
0.46885762 0.68501459 0.63324042
0.80544847 0.67317026 0.72122753
0.37534768 0.68056101 0.38889184
0.55924851 0.68090007 0.87516391
0.14555708 0.66948465 0.54365974
0.42475159 0.79295324 0.66637724
0.57151403 0.77930191 0.55463911
position of ions in cartesian coordinates (Angst):
6.49834696 7.77094381 0.68588152
6.50108131 9.75234033 4.81815086
0.74969241 7.77052973 2.09299905
0.75289521 9.69961726 3.44675944
6.54808799 13.70253106 4.71955315
0.79163639 13.60462479 3.33788703
6.50489355 11.60032299 0.70876385
6.47019028 5.79937360 4.79028371
0.75895580 11.60399504 2.09074219
0.72293915 5.78309468 3.40504910
2.68909597 16.63364844 5.62088134
6.49776656 7.78631352 6.11529351
6.50714412 9.70590500 10.17543612
0.75044562 7.79205193 7.51390379
0.75957927 9.76805397 8.80192710
6.51557330 13.59298917 10.29035236
0.75810060 13.69777328 8.90538240
6.51323353 11.75020319 6.09693215
6.47016216 5.78063677 10.21709184
0.75935099 11.75877560 7.50581486
0.72287156 5.80132853 8.83292220
2.66511721 7.76997584 0.68624532
2.67199898 9.74414022 4.81405589
4.58211325 7.76904814 2.09059133
4.58837071 9.69882886 3.44345115
2.71736461 13.65238215 4.70042701
4.63904410 13.62080063 3.33921892
2.67714460 11.59752951 0.71568008
2.63960185 5.79597989 4.78988805
4.59643060 11.60992365 2.09697405
4.55508917 5.78104401 3.40242583
2.66626078 7.78165299 6.11560031
2.67290591 9.70556411 10.17770327
4.58201738 7.78912726 7.51346867
4.59024112 9.76055717 8.80552669
2.66969676 13.58936980 10.30239061
4.57946082 13.65734583 8.92408209
2.67789964 11.73106950 6.10399425
2.63788792 5.78009833 10.21785088
4.59664318 11.74451138 7.50258796
4.55380239 5.79991127 8.83354307
4.61675828 16.68455283 8.02767108
2.72160299 14.99954528 5.63830690
0.85690685 14.93025913 2.30019911
2.55513119 4.49978624 5.86785014
0.63847784 4.47489767 2.34145721
2.76521201 14.90996373 0.49886552
0.81735008 15.12507738 8.10814218
2.55417437 4.47299061 0.44545593
0.64005690 4.51164548 7.74705573
6.48804714 15.07177890 5.63051599
4.70931427 14.91437631 2.27069793
6.38665736 4.50533420 5.87075203
4.47182093 4.47234201 2.33943314
6.60566990 14.92264937 0.47909836
4.53666210 15.05415743 8.05064954
6.38756367 4.47380080 0.44514869
4.47075477 4.51013427 7.74808918
0.09155412 15.02515437 1.64846689
7.14733505 4.42260743 6.52316842
1.39688673 4.38605185 1.68923070
2.00303403 15.02584629 1.15245406
0.24577868 15.75440812 7.95996953
7.14502394 4.38834083 1.09930196
1.40136504 4.42527478 7.09606608
7.21168410 15.72484459 5.65014606
3.93013019 15.02299785 1.63711421
3.31482517 4.41681406 6.52097268
5.22949914 4.38521811 1.68587884
5.84064930 15.02359377 1.13694583
3.31309147 4.38536196 1.09742375
5.23180995 4.42601811 7.09633365
3.49719262 18.51374396 6.95230809
3.59290283 17.34881651 6.86259107
6.17223217 17.04884464 7.81613026
2.87632681 17.23602425 4.21452198
4.28557726 17.24461135 9.48437884
1.11541846 16.95550214 5.89178195
3.25491391 20.08249235 7.22170341
4.37956916 19.73675603 6.01076824
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2355
Maximum index for augmentation-charges 4218 (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) : 0.2093491E+04 (-0.1161149E+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 = 22035.46724481
-Hartree energ DENC = -36210.84347912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98181058
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00631897
eigenvalues EBANDS = -541.20806498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.49118316 eV
energy without entropy = 2093.48486418 energy(sigma->0) = 2093.48907683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232770E+04 (-0.2142528E+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 = 22035.46724481
-Hartree energ DENC = -36210.84347912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98181058
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00507560
eigenvalues EBANDS = -2773.97732147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27931671 eV
energy without entropy = -139.28439231 energy(sigma->0) = -139.28100858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3229020E+03 (-0.3179631E+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 = 22035.46724481
-Hartree energ DENC = -36210.84347912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98181058
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02658630
eigenvalues EBANDS = -3096.84769798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.18135511 eV
energy without entropy = -462.15476882 energy(sigma->0) = -462.17249302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1354672E+02 (-0.1348978E+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 = 22035.46724481
-Hartree energ DENC = -36210.84347912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98181058
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03086954
eigenvalues EBANDS = -3110.39013014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.72807052 eV
energy without entropy = -475.69720098 energy(sigma->0) = -475.71778067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4415169E+00 (-0.4412128E+00)
number of electron 325.9999825 magnetization
augmentation part 12.3830698 magnetization
Broyden mixing:
rms(total) = 0.43553E+01 rms(broyden)= 0.43522E+01
rms(prec ) = 0.45579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36210.84347912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98181058
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03081718
eigenvalues EBANDS = -3110.83169936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.16958738 eV
energy without entropy = -476.13877020 energy(sigma->0) = -476.15931499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2235423E+02 (-0.1494043E+02)
number of electron 325.9999802 magnetization
augmentation part 7.9223248 magnetization
Broyden mixing:
rms(total) = 0.40961E+01 rms(broyden)= 0.40941E+01
rms(prec ) = 0.44968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36600.43136806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32846320
PAW double counting = 20010.75226020 -19342.42028349
entropy T*S EENTRO = 0.01729649
eigenvalues EBANDS = -2719.41084696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.81535960 eV
energy without entropy = -453.83265609 energy(sigma->0) = -453.82112509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1268602E+01 (-0.4194968E+01)
number of electron 325.9999862 magnetization
augmentation part 9.6625132 magnetization
Broyden mixing:
rms(total) = 0.22056E+01 rms(broyden)= 0.22030E+01
rms(prec ) = 0.23450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.1642 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36641.36029437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79813953
PAW double counting = 23673.86674613 -23003.53994779
entropy T*S EENTRO = -0.02258972
eigenvalues EBANDS = -2677.63793064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.54675784 eV
energy without entropy = -452.52416812 energy(sigma->0) = -452.53922793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6892783E+01 (-0.9171941E+00)
number of electron 325.9999855 magnetization
augmentation part 9.7119309 magnetization
Broyden mixing:
rms(total) = 0.13561E+01 rms(broyden)= 0.13559E+01
rms(prec ) = 0.14965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
0.4077 0.9480 2.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36689.63148981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71195640
PAW double counting = 29219.86454448 -28550.55239427
entropy T*S EENTRO = -0.01701381
eigenvalues EBANDS = -2626.37869715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65397514 eV
energy without entropy = -445.63696133 energy(sigma->0) = -445.64830387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1235924E+01 (-0.1805202E+01)
number of electron 325.9999792 magnetization
augmentation part 8.7328178 magnetization
Broyden mixing:
rms(total) = 0.13356E+01 rms(broyden)= 0.13261E+01
rms(prec ) = 0.14171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
1.9915 0.9721 0.3748 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36716.78576493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34220452
PAW double counting = 35201.60997458 -34533.62400229
entropy T*S EENTRO = -0.03101885
eigenvalues EBANDS = -2605.75041076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88989870 eV
energy without entropy = -446.85887986 energy(sigma->0) = -446.87955909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9966062E+00 (-0.3482372E+00)
number of electron 325.9999802 magnetization
augmentation part 8.8388395 magnetization
Broyden mixing:
rms(total) = 0.11131E+01 rms(broyden)= 0.11123E+01
rms(prec ) = 0.11692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
1.9640 0.9596 0.4102 0.4378 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36717.70238825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20079199
PAW double counting = 35216.21911768 -34547.89568643
entropy T*S EENTRO = 0.02552000
eigenvalues EBANDS = -2604.08976653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89329253 eV
energy without entropy = -445.91881252 energy(sigma->0) = -445.90179919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4607300E+00 (-0.2572183E-01)
number of electron 325.9999801 magnetization
augmentation part 8.8695817 magnetization
Broyden mixing:
rms(total) = 0.10030E+01 rms(broyden)= 0.10030E+01
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
1.8516 0.9654 0.9654 0.9217 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36715.44013188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13405940
PAW double counting = 34999.87981090 -34331.36291877
entropy T*S EENTRO = 0.02695128
eigenvalues EBANDS = -2606.01945249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43256254 eV
energy without entropy = -445.45951382 energy(sigma->0) = -445.44154630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1285093E+01 (-0.1302700E+00)
number of electron 325.9999804 magnetization
augmentation part 8.9338619 magnetization
Broyden mixing:
rms(total) = 0.65636E+00 rms(broyden)= 0.65626E+00
rms(prec ) = 0.70658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.1579 1.5318 1.5318 0.9993 0.4282 0.5300 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36713.75211648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79011724
PAW double counting = 34225.37312958 -33556.33714732
entropy T*S EENTRO = 0.00354477
eigenvalues EBANDS = -2606.57411629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14746947 eV
energy without entropy = -444.15101424 energy(sigma->0) = -444.14865106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3438236E+00 (-0.1061257E+01)
number of electron 325.9999858 magnetization
augmentation part 9.7048054 magnetization
Broyden mixing:
rms(total) = 0.13691E+01 rms(broyden)= 0.13596E+01
rms(prec ) = 0.14761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9548
2.2373 1.2390 0.9592 0.9592 0.9586 0.4082 0.4385 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36724.18522829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08912359
PAW double counting = 34120.57481798 -33451.08475448
entropy T*S EENTRO = -0.00520478
eigenvalues EBANDS = -2597.22916609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49129305 eV
energy without entropy = -444.48608827 energy(sigma->0) = -444.48955812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1020453E+01 (-0.6623419E-01)
number of electron 325.9999806 magnetization
augmentation part 9.0158011 magnetization
Broyden mixing:
rms(total) = 0.35830E+00 rms(broyden)= 0.33403E+00
rms(prec ) = 0.38645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
2.3978 1.0501 1.0501 1.0392 1.0392 0.8703 0.4216 0.4216 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36719.75611519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54312581
PAW double counting = 34576.81337242 -33907.43480830
entropy T*S EENTRO = 0.00772049
eigenvalues EBANDS = -2600.99325449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.47084025 eV
energy without entropy = -443.47856074 energy(sigma->0) = -443.47341375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1652261E+00 (-0.2082680E-01)
number of electron 325.9999806 magnetization
augmentation part 8.9953928 magnetization
Broyden mixing:
rms(total) = 0.38013E+00 rms(broyden)= 0.37920E+00
rms(prec ) = 0.43155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
2.3622 1.0723 1.0723 1.1904 1.1904 0.8301 0.8301 0.4115 0.4115 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36723.21385170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58629960
PAW double counting = 34888.70911796 -34219.37101282
entropy T*S EENTRO = 0.01284193
eigenvalues EBANDS = -2597.70858036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.63606637 eV
energy without entropy = -443.64890830 energy(sigma->0) = -443.64034701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1496903E+00 (-0.2923516E-01)
number of electron 325.9999817 magnetization
augmentation part 9.1558592 magnetization
Broyden mixing:
rms(total) = 0.84832E-01 rms(broyden)= 0.80033E-01
rms(prec ) = 0.92725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.3456 1.1372 1.1372 1.2331 1.2331 0.8033 0.8033 0.4153 0.4153 0.4438
0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36727.71245005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54653272
PAW double counting = 34906.91261113 -34237.51259877
entropy T*S EENTRO = -0.02016452
eigenvalues EBANDS = -2593.04942557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.48637602 eV
energy without entropy = -443.46621151 energy(sigma->0) = -443.47965452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2298302E-01 (-0.1858345E-02)
number of electron 325.9999817 magnetization
augmentation part 9.1754337 magnetization
Broyden mixing:
rms(total) = 0.64406E-01 rms(broyden)= 0.63944E-01
rms(prec ) = 0.72384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.3963 1.4662 1.4662 1.1830 1.1830 0.8781 0.8781 0.7235 0.7235 0.4089
0.4089 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36729.14601044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55596380
PAW double counting = 34920.21152309 -34250.80843846
entropy T*S EENTRO = -0.01995595
eigenvalues EBANDS = -2591.65156011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50935905 eV
energy without entropy = -443.48940310 energy(sigma->0) = -443.50270707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3828538E-04 (-0.1230312E-02)
number of electron 325.9999820 magnetization
augmentation part 9.2021738 magnetization
Broyden mixing:
rms(total) = 0.57480E-01 rms(broyden)= 0.56525E-01
rms(prec ) = 0.58940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.3005 2.3005 1.2309 1.2309 1.1444 1.1444 0.9342 0.9342 0.6729 0.6729
0.4065 0.4065 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36734.67018623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69578574
PAW double counting = 35068.48898727 -34399.10794373
entropy T*S EENTRO = -0.03064651
eigenvalues EBANDS = -2586.23451289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50939733 eV
energy without entropy = -443.47875082 energy(sigma->0) = -443.49918183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7845208E-02 (-0.7679266E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2250671 magnetization
Broyden mixing:
rms(total) = 0.87951E-01 rms(broyden)= 0.87515E-01
rms(prec ) = 0.97626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.4265 2.4265 1.2809 1.2809 0.9708 0.9708 1.1038 1.1038 0.8029 0.6658
0.6658 0.4086 0.4086 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36739.04964697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75338972
PAW double counting = 35173.11980044 -34503.73489620
entropy T*S EENTRO = -0.04023220
eigenvalues EBANDS = -2581.91477635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51724254 eV
energy without entropy = -443.47701034 energy(sigma->0) = -443.50383181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5307506E-02 (-0.3587756E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2043694 magnetization
Broyden mixing:
rms(total) = 0.30390E-01 rms(broyden)= 0.30063E-01
rms(prec ) = 0.34086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.4096 2.4096 1.2726 1.2726 1.1660 1.1660 0.9353 0.9353 0.6706 0.6706
0.6526 0.6526 0.4075 0.4075 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36739.35113180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75380103
PAW double counting = 35155.46200547 -34486.07692372
entropy T*S EENTRO = -0.03093298
eigenvalues EBANDS = -2581.61787206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51193504 eV
energy without entropy = -443.48100206 energy(sigma->0) = -443.50162404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3119685E-02 (-0.6434119E-04)
number of electron 325.9999821 magnetization
augmentation part 9.2093794 magnetization
Broyden mixing:
rms(total) = 0.38821E-01 rms(broyden)= 0.38819E-01
rms(prec ) = 0.44109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.7327 2.6260 1.7285 1.7285 1.0137 1.0137 0.9077 0.9077 0.9992 0.8544
0.8544 0.7472 0.7472 0.4082 0.4082 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36739.97340129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76795139
PAW double counting = 35151.84539906 -34482.46365220
entropy T*S EENTRO = -0.03287035
eigenvalues EBANDS = -2581.00760036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51505472 eV
energy without entropy = -443.48218437 energy(sigma->0) = -443.50409794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2210410E-03 (-0.7215374E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1981159 magnetization
Broyden mixing:
rms(total) = 0.17419E-01 rms(broyden)= 0.17247E-01
rms(prec ) = 0.19594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.7109 2.7109 1.8524 1.8524 1.1038 1.1038 0.9299 0.9299 0.8748 0.8459
0.8459 0.7426 0.7426 0.6948 0.4081 0.4081 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36741.20029477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79644751
PAW double counting = 35113.93670660 -34444.55166016
entropy T*S EENTRO = -0.02938103
eigenvalues EBANDS = -2579.81621293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51527576 eV
energy without entropy = -443.48589473 energy(sigma->0) = -443.50548208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1356541E-02 (-0.5059881E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1946312 magnetization
Broyden mixing:
rms(total) = 0.13540E-01 rms(broyden)= 0.13508E-01
rms(prec ) = 0.15187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.9977 2.5734 1.8458 1.8458 1.1018 1.1018 0.9108 0.9108 0.7707 0.7707
0.8875 0.8401 0.8401 0.3765 0.4081 0.4081 0.6654 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36741.55561667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80379593
PAW double counting = 35110.29432924 -34440.91000139
entropy T*S EENTRO = -0.02885037
eigenvalues EBANDS = -2579.46940806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51663230 eV
energy without entropy = -443.48778193 energy(sigma->0) = -443.50701551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5069123E-03 (-0.1190838E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1932908 magnetization
Broyden mixing:
rms(total) = 0.10254E-01 rms(broyden)= 0.10245E-01
rms(prec ) = 0.11658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
3.0257 2.6224 1.9100 1.9100 1.1419 1.1419 0.9186 0.9186 0.9929 0.9929
0.9458 0.8490 0.8490 0.7384 0.7384 0.4081 0.4081 0.3765 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36741.72612468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80177206
PAW double counting = 35109.66850232 -34440.28456254
entropy T*S EENTRO = -0.02849713
eigenvalues EBANDS = -2579.29734826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51713921 eV
energy without entropy = -443.48864209 energy(sigma->0) = -443.50764017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6106563E-03 (-0.1346000E-04)
number of electron 325.9999819 magnetization
augmentation part 9.1897280 magnetization
Broyden mixing:
rms(total) = 0.23377E-02 rms(broyden)= 0.19833E-02
rms(prec ) = 0.23819E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
3.2055 2.4976 1.8639 1.8639 1.4531 1.4531 1.0786 1.0786 0.9127 0.9127
1.0119 0.7921 0.7921 0.7373 0.7373 0.7423 0.7423 0.4081 0.4081 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36741.99861497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79847838
PAW double counting = 35097.38625245 -34428.00151007
entropy T*S EENTRO = -0.02694427
eigenvalues EBANDS = -2579.02453042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51774987 eV
energy without entropy = -443.49080560 energy(sigma->0) = -443.50876845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5853349E-03 (-0.6616613E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1872137 magnetization
Broyden mixing:
rms(total) = 0.72300E-02 rms(broyden)= 0.71771E-02
rms(prec ) = 0.79049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.5059 2.4174 2.4174 1.8803 1.8803 1.1027 1.1027 0.9216 0.9216 1.1717
1.1717 0.8768 0.8768 0.3765 0.4081 0.4081 0.7413 0.7413 0.8003 0.8003
0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36742.32359861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79930574
PAW double counting = 35097.19566758 -34427.81095363
entropy T*S EENTRO = -0.02611060
eigenvalues EBANDS = -2578.70176471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51833521 eV
energy without entropy = -443.49222461 energy(sigma->0) = -443.50963167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3037539E-03 (-0.4800819E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1884431 magnetization
Broyden mixing:
rms(total) = 0.37222E-02 rms(broyden)= 0.37173E-02
rms(prec ) = 0.40662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
3.5468 2.9259 2.6649 1.9043 1.9043 1.1728 1.1728 1.1039 1.1039 0.9219
0.9219 0.3765 0.4081 0.4081 0.7791 0.7791 0.7684 0.7684 0.8444 0.8444
0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36742.75825980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80230284
PAW double counting = 35098.20565019 -34428.82031743
entropy T*S EENTRO = -0.02662467
eigenvalues EBANDS = -2578.27050911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51863896 eV
energy without entropy = -443.49201429 energy(sigma->0) = -443.50976407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1203348E-03 (-0.2371311E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1891889 magnetization
Broyden mixing:
rms(total) = 0.19510E-02 rms(broyden)= 0.19430E-02
rms(prec ) = 0.21399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
4.0872 3.0769 2.6084 1.9651 1.9651 1.3902 1.3902 0.9211 0.9211 1.0468
1.0468 0.3765 0.4081 0.4081 0.8424 0.8424 0.9004 0.9004 0.7510 0.7510
0.7948 0.7948 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36742.86325200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80075959
PAW double counting = 35097.11336320 -34427.72717582
entropy T*S EENTRO = -0.02677941
eigenvalues EBANDS = -2578.16479388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51875929 eV
energy without entropy = -443.49197989 energy(sigma->0) = -443.50983283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7921233E-04 (-0.8367035E-06)
number of electron 325.9999819 magnetization
augmentation part 9.1899881 magnetization
Broyden mixing:
rms(total) = 0.58979E-03 rms(broyden)= 0.54504E-03
rms(prec ) = 0.68362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
4.7555 2.7600 2.7600 2.0393 2.0393 1.6155 1.6155 1.0828 1.0828 0.9229
0.9229 0.3765 0.4081 0.4081 0.9467 0.9467 0.9902 0.8504 0.8504 0.7631
0.7631 0.7849 0.7849 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36743.01972700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80222740
PAW double counting = 35096.81267312 -34427.42695420
entropy T*S EENTRO = -0.02700916
eigenvalues EBANDS = -2578.00916769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51883851 eV
energy without entropy = -443.49182935 energy(sigma->0) = -443.50983545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.7143112E-04 (-0.1315854E-05)
number of electron 325.9999820 magnetization
augmentation part 9.1911141 magnetization
Broyden mixing:
rms(total) = 0.28937E-02 rms(broyden)= 0.28790E-02
rms(prec ) = 0.32203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
5.7979 2.5657 2.0584 2.0584 1.8358 1.8358 1.5472 1.5472 1.0724 1.0724
0.9228 0.9228 1.1192 1.1192 0.3765 0.4081 0.4081 0.8196 0.8196 0.7555
0.7555 0.8642 0.8642 0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36743.15993044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80213089
PAW double counting = 35096.33011320 -34426.94370211
entropy T*S EENTRO = -0.02732057
eigenvalues EBANDS = -2577.86931992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51890994 eV
energy without entropy = -443.49158936 energy(sigma->0) = -443.50980308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.9143845E-05 (-0.3570289E-06)
number of electron 325.9999820 magnetization
augmentation part 9.1911141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22035.46724481
-Hartree energ DENC = -36743.19107706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80199756
PAW double counting = 35096.40022916 -34427.01331139
entropy T*S EENTRO = -0.02702092
eigenvalues EBANDS = -2577.83885544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51891908 eV
energy without entropy = -443.49189816 energy(sigma->0) = -443.50991211
--------------------------------------------------------------------------------------------------------
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 -89.6679 2 -89.7114 3 -89.6679 4 -89.6763 5 -89.7974
6 -89.8117 7 -89.5291 8 -90.0134 9 -89.5428 10 -90.0051
11 -90.3007 12 -89.6429 13 -89.6815 14 -89.6509 15 -89.7324
16 -89.7805 17 -89.8479 18 -89.6577 19 -90.0032 20 -89.6716
21 -90.0147 22 -89.6677 23 -89.7153 24 -89.6684 25 -89.6735
26 -89.9229 27 -89.8023 28 -89.5285 29 -90.0150 30 -89.5350
31 -90.0077 32 -89.6439 33 -89.6832 34 -89.6463 35 -89.7250
36 -89.7788 37 -89.9172 38 -89.6835 39 -90.0037 40 -89.6853
41 -90.0127 42 -90.2291 43 -76.6276 44 -76.6638 45 -76.8011
46 -76.8047 47 -76.5827 48 -76.4746 49 -76.8048 50 -76.8041
51 -76.3821 52 -76.6616 53 -76.7987 54 -76.8035 55 -76.5942
56 -76.4799 57 -76.8044 58 -76.7983 59 -39.8704 60 -40.1060
61 -40.1394 62 -39.7903 63 -42.3597 64 -40.1357 65 -40.1109
66 -40.2576 67 -39.8308 68 -40.1125 69 -40.1356 70 -39.7494
71 -40.1384 72 -40.1050 73 -37.3230 74 -67.9536 75 -80.5815
76 -80.9254 77 -80.4012 78 -80.4595 79 -79.6400 80 -79.3694
E-fermi : -0.6772 XC(G=0): -5.5651 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4109 2.00000
2 -24.9413 2.00000
3 -24.4766 2.00000
4 -24.3903 2.00000
5 -23.6217 2.00000
6 -21.5422 2.00000
7 -21.4990 2.00000
8 -21.4439 2.00000
9 -21.2900 2.00000
10 -21.0101 2.00000
11 -21.0099 2.00000
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14 -20.8932 2.00000
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16 -20.8099 2.00000
17 -20.7326 2.00000
18 -20.6905 2.00000
19 -20.5694 2.00000
20 -20.5242 2.00000
21 -20.5084 2.00000
22 -20.2862 2.00000
23 -15.6559 2.00000
24 -12.1940 2.00000
25 -11.5318 2.00000
26 -11.2089 2.00000
27 -11.1206 2.00000
28 -10.8697 2.00000
29 -10.7862 2.00000
30 -10.5704 2.00000
31 -10.4927 2.00000
32 -10.4260 2.00000
33 -10.2761 2.00000
34 -10.1856 2.00000
35 -10.1427 2.00000
36 -10.0752 2.00000
37 -10.0441 2.00000
38 -9.9402 2.00000
39 -9.8827 2.00000
40 -9.8679 2.00000
41 -9.5605 2.00000
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44 -9.4598 2.00000
45 -9.4082 2.00000
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48 -8.9878 2.00000
49 -8.9189 2.00000
50 -8.7141 2.00000
51 -8.6924 2.00000
52 -8.5425 2.00000
53 -8.5044 2.00000
54 -8.3395 2.00000
55 -8.1904 2.00000
56 -7.9928 2.00000
57 -7.9233 2.00000
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60 -7.6282 2.00000
61 -7.5309 2.00000
62 -7.4655 2.00000
63 -7.4401 2.00000
64 -7.3641 2.00000
65 -7.0287 2.00000
66 -6.9634 2.00000
67 -6.9019 2.00000
68 -6.8747 2.00000
69 -6.8071 2.00000
70 -6.7828 2.00000
71 -6.7309 2.00000
72 -6.7030 2.00000
73 -6.6527 2.00000
74 -6.6150 2.00000
75 -6.5611 2.00000
76 -6.4893 2.00000
77 -6.3937 2.00000
78 -6.2232 2.00000
79 -6.1576 2.00000
80 -6.0715 2.00000
81 -5.9813 2.00000
82 -5.8264 2.00000
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84 -5.6644 2.00000
85 -5.6093 2.00000
86 -5.5889 2.00000
87 -5.5539 2.00000
88 -5.5312 2.00000
89 -5.4686 2.00000
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91 -5.3917 2.00000
92 -5.2397 2.00000
93 -5.1874 2.00000
94 -5.1007 2.00000
95 -5.0012 2.00000
96 -4.9132 2.00000
97 -4.8715 2.00000
98 -4.8390 2.00000
99 -4.8292 2.00000
100 -4.8236 2.00000
101 -4.7615 2.00000
102 -4.6505 2.00000
103 -4.6124 2.00000
104 -4.5632 2.00000
105 -4.5332 2.00000
106 -4.5246 2.00000
107 -4.4798 2.00000
108 -4.4675 2.00000
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110 -4.4087 2.00000
111 -4.3882 2.00000
112 -4.3365 2.00000
113 -4.3246 2.00000
114 -4.2753 2.00000
115 -4.2455 2.00000
116 -4.2208 2.00000
117 -4.1154 2.00000
118 -4.0438 2.00000
119 -3.9774 2.00000
120 -3.9614 2.00000
121 -3.9247 2.00000
122 -3.9124 2.00000
123 -3.8893 2.00000
124 -3.8562 2.00000
125 -3.6206 2.00000
126 -3.5923 2.00000
127 -3.5613 2.00000
128 -3.5372 2.00000
129 -3.4608 2.00000
130 -3.4288 2.00000
131 -3.3762 2.00000
132 -3.3439 2.00000
133 -3.3057 2.00000
134 -3.2906 2.00000
135 -3.2620 2.00000
136 -3.0259 2.00000
137 -2.9884 2.00000
138 -2.5384 2.00000
139 -2.4871 2.00000
140 -2.4657 2.00000
141 -2.3798 2.00000
142 -2.2863 2.00000
143 -2.1670 2.00000
144 -2.1628 2.00000
145 -2.1608 2.00000
146 -2.1506 2.00000
147 -2.1278 2.00000
148 -2.0773 2.00000
149 -2.0694 2.00000
150 -2.0484 2.00000
151 -1.9972 2.00000
152 -1.9592 2.00000
153 -1.9045 2.00000
154 -1.7948 2.00000
155 -1.7775 2.00000
156 -1.6510 2.00000
157 -1.6021 2.00000
158 -1.5598 2.00000
159 -1.4827 2.00000
160 -1.2763 2.00019
161 -1.0290 2.03210
162 -0.8019 1.86039
163 -0.6193 0.53203
164 -0.4892 -0.03551
165 0.4744 -0.00000
166 0.8026 -0.00000
167 0.8084 -0.00000
168 0.8702 -0.00000
169 0.8742 -0.00000
170 0.8772 -0.00000
171 1.0533 -0.00000
172 1.0795 -0.00000
173 1.1176 -0.00000
174 1.1612 -0.00000
175 1.2188 -0.00000
176 1.3747 -0.00000
177 1.3958 -0.00000
178 1.5397 -0.00000
179 1.7103 -0.00000
180 1.7628 -0.00000
181 1.8676 -0.00000
182 1.8755 -0.00000
183 2.2374 -0.00000
184 2.2428 -0.00000
185 2.3116 -0.00000
186 2.3948 -0.00000
187 2.4056 -0.00000
188 2.4439 -0.00000
189 2.5654 -0.00000
190 2.6062 -0.00000
191 2.6241 -0.00000
192 2.6498 -0.00000
193 2.6965 -0.00000
194 2.7108 -0.00000
195 2.7199 -0.00000
196 2.9761 -0.00000
197 2.9880 -0.00000
198 3.0555 -0.00000
199 3.1554 -0.00000
200 3.3268 -0.00000
201 3.3457 -0.00000
202 3.3560 -0.00000
203 3.3656 -0.00000
204 3.3848 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4102 2.00000
2 -24.9405 2.00000
3 -24.4763 2.00000
4 -24.3897 2.00000
5 -23.6212 2.00000
6 -21.3850 2.00000
7 -21.3829 2.00000
8 -21.3518 2.00000
9 -21.3500 2.00000
10 -21.3000 2.00000
11 -21.2751 2.00000
12 -21.2537 2.00000
13 -20.8562 2.00000
14 -20.7311 2.00000
15 -20.6927 2.00000
16 -20.6906 2.00000
17 -20.6881 2.00000
18 -20.6506 2.00000
19 -20.6478 2.00000
20 -20.5274 2.00000
21 -20.4506 2.00000
22 -20.4367 2.00000
23 -15.6553 2.00000
24 -11.6703 2.00000
25 -11.6595 2.00000
26 -11.0959 2.00000
27 -11.0395 2.00000
28 -10.8589 2.00000
29 -10.7903 2.00000
30 -10.6761 2.00000
31 -10.6558 2.00000
32 -10.6175 2.00000
33 -10.5381 2.00000
34 -10.4252 2.00000
35 -10.3780 2.00000
36 -10.1963 2.00000
37 -10.1561 2.00000
38 -10.1377 2.00000
39 -10.1028 2.00000
40 -9.6495 2.00000
41 -9.5795 2.00000
42 -9.5645 2.00000
43 -9.4513 2.00000
44 -9.4291 2.00000
45 -9.3470 2.00000
46 -9.2835 2.00000
47 -9.2226 2.00000
48 -9.2197 2.00000
49 -9.1840 2.00000
50 -8.5544 2.00000
51 -8.5123 2.00000
52 -8.4939 2.00000
53 -8.2902 2.00000
54 -8.2815 2.00000
55 -8.2205 2.00000
56 -8.1140 2.00000
57 -7.9395 2.00000
58 -7.8458 2.00000
59 -7.6525 2.00000
60 -7.3817 2.00000
61 -7.3656 2.00000
62 -7.3281 2.00000
63 -7.2892 2.00000
64 -7.2073 2.00000
65 -7.1867 2.00000
66 -7.0068 2.00000
67 -6.8502 2.00000
68 -6.7724 2.00000
69 -6.7131 2.00000
70 -6.6668 2.00000
71 -6.5447 2.00000
72 -6.4871 2.00000
73 -6.4757 2.00000
74 -6.3140 2.00000
75 -6.2276 2.00000
76 -6.0261 2.00000
77 -5.9182 2.00000
78 -5.8726 2.00000
79 -5.8439 2.00000
80 -5.7862 2.00000
81 -5.7487 2.00000
82 -5.7152 2.00000
83 -5.6779 2.00000
84 -5.6426 2.00000
85 -5.5275 2.00000
86 -5.4658 2.00000
87 -5.4593 2.00000
88 -5.3964 2.00000
89 -5.2898 2.00000
90 -5.2734 2.00000
91 -5.2434 2.00000
92 -5.2053 2.00000
93 -5.1855 2.00000
94 -5.1497 2.00000
95 -5.0851 2.00000
96 -5.0330 2.00000
97 -5.0029 2.00000
98 -4.9162 2.00000
99 -4.8552 2.00000
100 -4.8405 2.00000
101 -4.8172 2.00000
102 -4.7829 2.00000
103 -4.7394 2.00000
104 -4.7203 2.00000
105 -4.7133 2.00000
106 -4.6157 2.00000
107 -4.5545 2.00000
108 -4.5355 2.00000
109 -4.4725 2.00000
110 -4.4152 2.00000
111 -4.3992 2.00000
112 -4.3683 2.00000
113 -4.3292 2.00000
114 -4.3204 2.00000
115 -4.2615 2.00000
116 -4.1825 2.00000
117 -4.1609 2.00000
118 -4.1286 2.00000
119 -4.0564 2.00000
120 -4.0381 2.00000
121 -3.9145 2.00000
122 -3.9007 2.00000
123 -3.8978 2.00000
124 -3.8136 2.00000
125 -3.7863 2.00000
126 -3.7433 2.00000
127 -3.7247 2.00000
128 -3.6580 2.00000
129 -3.6558 2.00000
130 -3.5255 2.00000
131 -3.4992 2.00000
132 -3.4341 2.00000
133 -3.2838 2.00000
134 -3.2394 2.00000
135 -3.1874 2.00000
136 -3.1639 2.00000
137 -3.0922 2.00000
138 -3.0835 2.00000
139 -2.9348 2.00000
140 -2.9157 2.00000
141 -2.9083 2.00000
142 -2.8652 2.00000
143 -2.7421 2.00000
144 -2.6991 2.00000
145 -2.5386 2.00000
146 -2.5101 2.00000
147 -2.4618 2.00000
148 -2.1635 2.00000
149 -2.1602 2.00000
150 -2.1581 2.00000
151 -2.0603 2.00000
152 -2.0473 2.00000
153 -2.0075 2.00000
154 -1.9839 2.00000
155 -1.8713 2.00000
156 -1.8659 2.00000
157 -1.7636 2.00000
158 -1.7449 2.00000
159 -1.7055 2.00000
160 -1.6825 2.00000
161 -1.5963 2.00000
162 -1.5287 2.00000
163 -1.5023 2.00000
164 -0.6181 0.52345
165 0.5480 -0.00000
166 0.5499 -0.00000
167 1.0169 -0.00000
168 1.0190 -0.00000
169 1.7189 -0.00000
170 1.7323 -0.00000
171 1.7790 -0.00000
172 1.7894 -0.00000
173 1.8062 -0.00000
174 1.8189 -0.00000
175 1.9623 -0.00000
176 1.9671 -0.00000
177 2.1620 -0.00000
178 2.1702 -0.00000
179 2.3635 -0.00000
180 2.3790 -0.00000
181 2.4290 -0.00000
182 2.4355 -0.00000
183 2.5289 -0.00000
184 2.5432 -0.00000
185 2.5536 -0.00000
186 2.5687 -0.00000
187 2.5738 -0.00000
188 2.5826 -0.00000
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190 2.7800 -0.00000
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192 2.8179 -0.00000
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200 3.6697 -0.00000
201 3.6919 -0.00000
202 3.6958 -0.00000
203 3.7889 -0.00000
204 3.8062 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4103 2.00000
2 -24.9407 2.00000
3 -24.4762 2.00000
4 -24.3901 2.00000
5 -23.6213 2.00000
6 -21.5255 2.00000
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8 -21.4431 2.00000
9 -21.2907 2.00000
10 -21.0096 2.00000
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14 -20.8931 2.00000
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25 -11.9177 2.00000
26 -11.3254 2.00000
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96 -5.1473 2.00000
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98 -4.9899 2.00000
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soft charge-density along one line, 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 27941.19013-33318.24454 27412.45592 22.22031 -46.98925 -126.66679
Hartree 32393.07903-27065.80900 31415.61842 33.73942 -46.52994 -81.82124
E(xc) -1328.36251 -1329.81565 -1327.85940 0.05700 0.02037 -0.18549
Local -64583.42887 56111.72885-63056.38301 -75.39956 97.05843 188.80935
n-local 894.16094 907.87980 909.74593 -2.48962 1.50350 0.25831
augment -25.60974 -18.07259 -25.29399 1.96521 -1.08137 4.67301
Kinetic 4564.63371 4551.37466 4510.34440 16.71815 -6.33152 13.18490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2193390 -16.4018095 -16.8150981 -3.1890872 -2.3497936 -1.7479402
in kB 0.1670831 -12.4941964 -12.8090219 -2.4293102 -1.7899722 -1.3315060
external PRESSURE = -8.3787117 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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0.258E+02 0.617E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.830E-04 0.460E-02 0.222E-04
0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.980E-04 0.351E-02 -.720E-03
-.460E+02 -.451E+03 0.637E+01 0.682E+02 0.472E+03 -.129E+02 -.222E+02 -.213E+02 0.661E+01 -.212E-04 -.964E-02 -.671E-03
0.567E+01 -.204E+03 -.129E+02 -.830E+01 0.198E+03 -.396E+01 0.264E+01 0.501E+01 0.169E+02 0.172E-03 -.110E-01 0.171E-02
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.651E+01 -.128E-03 0.321E-02 0.227E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.565E+02 0.236E+02 0.207E+02 -.603E+01 -.323E-04 0.447E-02 0.457E-03
0.405E+02 -.857E+02 0.312E+02 -.456E+02 0.866E+02 -.357E+02 0.514E+01 -.885E+00 0.451E+01 -.356E-04 -.159E-02 -.312E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.526E+01 0.808E+00 -.466E+01 -.944E-04 0.762E-03 -.434E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 -.914E-04 0.567E-03 -.562E-05
0.413E+02 -.851E+02 -.289E+02 -.463E+02 0.862E+02 0.334E+02 0.506E+01 -.103E+01 -.447E+01 -.324E-03 -.150E-02 0.285E-03
0.500E+02 -.134E+03 -.413E+01 -.636E+02 0.150E+03 0.612E+00 0.797E+01 -.922E+01 0.226E+01 -.327E-03 -.154E-02 0.134E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.833E+00 -.471E+01 -.147E-03 0.559E-03 -.140E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.834E+00 0.465E+01 -.724E-04 0.747E-03 0.117E-03
-.411E+02 -.117E+03 0.171E+02 0.473E+02 0.123E+03 -.168E+02 -.597E+01 -.570E+01 -.326E+00 0.194E-03 -.183E-02 -.115E-03
0.383E+02 -.827E+02 0.293E+02 -.435E+02 0.836E+02 -.337E+02 0.521E+01 -.980E+00 0.437E+01 -.425E-04 -.154E-02 0.885E-05
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.639E-05 0.755E-03 0.236E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.846E+00 0.471E+01 -.431E-04 0.565E-03 -.476E-04
0.342E+02 -.844E+02 -.329E+02 -.391E+02 0.853E+02 0.373E+02 0.498E+01 -.912E+00 -.440E+01 -.420E-03 -.151E-02 0.279E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.137E-03 0.557E-03 -.132E-03
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 0.225E-04 0.744E-03 0.310E-04
0.147E+02 -.118E+03 -.149E+02 -.149E+02 0.120E+03 0.150E+02 0.317E+00 -.420E+01 -.297E+00 -.565E-03 -.490E-02 0.774E-03
0.979E+01 -.484E+03 -.113E+02 -.106E+02 0.486E+03 0.115E+02 0.610E+00 -.866E+00 -.253E-01 -.691E-03 -.160E-01 0.137E-02
-.211E+03 -.746E+03 -.549E+02 0.252E+03 0.759E+03 0.484E+02 -.415E+02 -.131E+02 0.659E+01 0.216E-02 -.146E-01 0.293E-02
-.387E+02 -.770E+03 0.343E+03 0.449E+02 0.793E+03 -.390E+03 -.550E+01 -.221E+02 0.459E+02 -.131E-02 -.141E-01 -.533E-02
0.516E+02 -.777E+03 -.329E+03 -.619E+02 0.795E+03 0.372E+03 0.103E+02 -.177E+02 -.430E+02 0.685E-03 -.128E-01 0.529E-02
0.212E+03 -.739E+03 0.410E+02 -.251E+03 0.751E+03 -.329E+02 0.384E+02 -.123E+02 -.817E+01 -.178E-02 -.149E-01 -.860E-03
0.168E+03 -.769E+03 -.190E+03 -.177E+03 0.779E+03 0.199E+03 0.841E+01 -.106E+02 -.895E+01 -.128E-01 0.284E-02 0.162E-01
-.199E+03 -.714E+03 0.232E+03 0.209E+03 0.715E+03 -.242E+03 -.969E+01 -.489E+00 0.102E+02 0.155E-01 -.748E-02 -.174E-01
-----------------------------------------------------------------------------------------------
-.850E+02 0.126E+02 0.497E+01 0.171E-12 0.909E-12 0.199E-12 0.850E+02 -.125E+02 -.500E+01 -.768E-03 -.144E+00 0.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49835 7.77094 0.68588 0.002209 -0.006500 -0.007079
6.50108 9.75234 4.81815 -0.001967 0.003842 0.018310
0.74969 7.77053 2.09300 0.000591 -0.003684 0.003934
0.75290 9.69962 3.44676 0.000795 0.008755 -0.013124
6.54809 13.70253 4.71955 0.027267 -0.181573 -0.135996
0.79164 13.60462 3.33789 -0.002130 -0.037186 0.023531
6.50489 11.60032 0.70876 0.006913 0.017332 -0.026983
6.47019 5.79937 4.79028 0.000992 0.000297 0.006799
0.75896 11.60400 2.09074 -0.001562 -0.001418 0.025529
0.72294 5.78309 3.40505 0.004810 -0.002625 -0.007334
2.68910 16.63365 5.62088 -0.936899 0.044461 2.729129
6.49777 7.78631 6.11529 0.003911 0.000090 -0.002161
6.50714 9.70590 10.17544 -0.006473 0.006708 0.015297
0.75045 7.79205 7.51390 0.007805 0.002410 0.004238
0.75958 9.76805 8.80193 0.002073 0.001797 -0.006727
6.51557 13.59299 10.29035 -0.007807 -0.043803 -0.072898
0.75810 13.69777 8.90538 -0.141774 0.088276 0.138755
6.51323 11.75020 6.09693 -0.006193 -0.004588 -0.035496
6.47016 5.78064 10.21709 0.002759 -0.000286 0.005939
0.75935 11.75878 7.50581 -0.001410 0.026254 0.005982
0.72287 5.80133 8.83292 0.003643 0.001882 -0.010100
2.66512 7.76998 0.68625 0.001130 -0.003196 -0.002688
2.67200 9.74414 4.81406 -0.002290 0.001584 0.013342
4.58211 7.76905 2.09059 -0.003215 -0.000381 0.005304
4.58837 9.69883 3.44345 -0.007001 -0.000343 -0.013155
2.71736 13.65238 4.70043 -0.017739 -0.254699 -0.203213
4.63904 13.62080 3.33922 0.019190 -0.171800 0.010194
2.67714 11.59753 0.71568 -0.016788 0.008226 -0.026136
2.63960 5.79598 4.78989 0.001289 -0.000874 0.001715
4.59643 11.60992 2.09697 0.003685 0.006756 0.030366
4.55509 5.78104 3.40243 0.001119 0.005196 -0.002020
2.66626 7.78165 6.11560 0.002068 0.001366 -0.002836
2.67291 9.70556 10.17770 0.004401 0.006305 0.013524
4.58202 7.78913 7.51347 0.007123 0.002345 0.009881
4.59024 9.76056 8.80553 -0.001461 -0.002161 -0.015136
2.66970 13.58937 10.30239 -0.017130 0.012969 -0.103196
4.57946 13.65735 8.92408 0.006528 0.072576 0.027997
2.67790 11.73107 6.10399 0.008246 -0.011048 -0.023558
2.63789 5.78010 10.21785 0.000710 -0.001561 0.004600
4.59664 11.74451 7.50259 -0.003227 0.002734 0.033704
4.55380 5.79991 8.83354 0.005916 0.002309 -0.012904
4.61676 16.68455 8.02767 -0.147148 0.269848 -0.315041
2.72160 14.99955 5.63831 0.365527 0.282417 -0.070612
0.85691 14.93026 2.30020 0.008283 0.012714 0.012868
2.55513 4.49979 5.86785 0.002764 0.000594 -0.000296
0.63848 4.47490 2.34146 -0.002141 -0.003269 -0.001899
2.76521 14.90996 0.49887 0.008937 0.011721 0.044651
0.81735 15.12508 8.10814 5.728271 -5.999920 1.279237
2.55417 4.47299 0.44546 0.000774 0.000577 -0.000899
0.64006 4.51165 7.74706 0.000846 -0.000378 0.000976
6.48805 15.07178 5.63052 -0.194144 0.053913 0.115177
4.70931 14.91438 2.27070 -0.019641 0.101156 0.046734
6.38666 4.50533 5.87075 0.001077 -0.000002 -0.001294
4.47182 4.47234 2.33943 -0.002178 0.000881 0.001355
6.60567 14.92265 0.47910 -0.010661 0.017583 0.049572
4.53666 15.05416 8.05065 0.008066 -0.181737 0.029447
6.38756 4.47380 0.44515 0.000080 0.002158 -0.000351
4.47075 4.51013 7.74809 0.000225 -0.004645 0.000317
0.09155 15.02515 1.64847 -0.011085 0.000597 -0.012609
7.14734 4.42261 6.52317 0.000705 -0.001227 -0.002077
1.39689 4.38605 1.68923 0.002357 0.001201 0.000788
2.00303 15.02585 1.15245 0.005745 -0.006325 -0.021292
0.24578 15.75441 7.95997 -5.578612 5.858491 -1.252639
7.14502 4.38834 1.09930 0.002602 -0.001077 -0.002354
1.40137 4.42527 7.09607 0.001187 -0.001518 0.000946
7.21168 15.72484 5.65015 0.197851 0.181865 -0.029442
3.93013 15.02300 1.63711 -0.023249 -0.000633 -0.031444
3.31483 4.41681 6.52097 0.004146 -0.000575 -0.000805
5.22950 4.38522 1.68588 0.002690 0.000674 0.002984
5.84065 15.02359 1.13695 0.031579 0.004367 -0.044301
3.31309 4.38536 1.09742 0.000778 -0.000303 0.000116
5.23181 4.42602 7.09633 0.001665 -0.001623 0.002755
3.49719 18.51374 6.95231 0.124756 -2.737303 -0.251336
3.59290 17.34882 6.86259 -0.158624 1.624670 0.142896
6.17223 17.04884 7.81613 0.061310 -0.023450 0.036684
2.87633 17.23602 4.21452 0.632432 0.519490 -1.926996
4.28558 17.24461 9.48438 -0.005585 0.010703 0.134901
1.11542 16.95550 5.89178 -0.220571 -0.083120 -0.096601
3.25491 20.08249 7.22170 -0.010801 -0.062011 0.017127
4.37957 19.73676 6.01077 0.239675 0.556752 -0.262570
-----------------------------------------------------------------------------------
total drift: -0.000587 -0.027128 -0.033928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5189190816 eV
energy without entropy= -443.4918981574 energy(sigma->0) = -443.50991211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.928 0.169 1.801
6 0.709 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.633 0.974 0.506 2.112
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.925 0.151 1.787
17 0.701 0.921 0.173 1.795
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.925 0.171 1.800
27 0.710 0.927 0.153 1.790
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.925 0.152 1.788
37 0.704 0.915 0.168 1.786
38 0.725 0.922 0.056 1.702
39 0.706 0.918 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.486 2.070
43 1.238 2.974 0.006 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.237 3.037 0.012 4.285
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.950 0.010 4.203
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.976 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.188 0.010 0.001 0.199
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.115 0.003 0.000 0.118
74 0.958 2.214 0.006 3.178
75 1.472 3.755 0.005 5.232
76 1.474 3.771 0.007 5.252
77 1.474 3.752 0.006 5.232
78 1.471 3.758 0.005 5.233
79 1.503 3.561 0.003 5.066
80 1.504 3.555 0.003 5.062
--------------------------------------------------
tot 61.83 110.51 5.05 177.39
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 842.996
User time (sec): 841.068
System time (sec): 1.928
Elapsed time (sec): 843.042
Maximum memory used (kb): 1593648.
Average memory used (kb): N/A
Minor page faults: 185998
Major page faults: 0
Voluntary context switches: 8937