iterations/neb0_image03_iter42_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 17:39:00
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 24 2.38 19 2.38 3 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.35 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.531- 76 1.60 78 1.64 43 1.66 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.538 0.948- 55 1.68 7 2.36 37 2.36 17 2.37
17 0.102 0.543 0.823- 48 1.60 36 2.35 16 2.37 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.466 0.694- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.37 19 2.37 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 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 31 2.38 1 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.67 6 2.35 27 2.35 38 2.36
27 0.606 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 36 2.34 33 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.35 33 2.36 13 2.36 40 2.37
36 0.348 0.537 0.952- 47 1.67 28 2.34 37 2.35 17 2.35
37 0.596 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 26 2.36 23 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.595 0.659 0.743- 77 1.60 75 1.60 56 1.64 74 1.67
43 0.356 0.593 0.523- 11 1.66 26 1.67
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.134 0.598 0.755- 63 1.03 17 1.60
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.99 5 1.64
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.596 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.028 0.622 0.735- 48 1.03
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.622 0.519- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.437 0.726 0.652- 74 1.07
74 0.451 0.684 0.644- 73 1.07 11 1.66 42 1.67
75 0.795 0.675 0.720- 42 1.60
76 0.361 0.680 0.395- 11 1.60
77 0.562 0.680 0.880- 42 1.60
78 0.122 0.668 0.547- 11 1.64
79 0.455 0.782 0.640-
80 0.581 0.768 0.510-
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)
0.848390990 0.307095420 0.062960950
0.849003950 0.385146250 0.444981640
0.098393350 0.307015560 0.192976630
0.098728340 0.383220970 0.317723650
0.855682670 0.541260750 0.436992320
0.103905070 0.537745110 0.307737280
0.850469780 0.459028930 0.064212760
0.845152650 0.229376830 0.442227470
0.100060070 0.458665320 0.193577380
0.095003900 0.228598320 0.313839490
0.331765680 0.657626370 0.531027170
0.848862280 0.307699840 0.564525680
0.849077560 0.383650950 0.939283450
0.098986090 0.308240300 0.693859970
0.099638010 0.386637180 0.812177510
0.850000140 0.537851400 0.948339510
0.102363870 0.542887930 0.822712380
0.850211440 0.464095940 0.562884630
0.845102260 0.228549610 0.942774410
0.099136750 0.465694970 0.693742440
0.095238210 0.229376280 0.814847460
0.348446850 0.307094910 0.062986660
0.348681450 0.385612450 0.445110660
0.598393680 0.307029850 0.192907480
0.598942090 0.383216790 0.317784650
0.354702330 0.539380550 0.432763770
0.606163170 0.538413240 0.308350470
0.350177290 0.458491830 0.066008040
0.345141350 0.229195980 0.442065570
0.600944600 0.459037500 0.194208690
0.595167370 0.228723940 0.313904270
0.348738250 0.307786000 0.564120200
0.349502900 0.383712580 0.939720610
0.598655020 0.307988700 0.693697510
0.598972380 0.385962960 0.812000930
0.348245660 0.536689360 0.951610160
0.596378220 0.539213190 0.824968010
0.348853720 0.464485020 0.562883690
0.345230820 0.228501880 0.942815730
0.599406310 0.464313740 0.692260640
0.595201880 0.229300600 0.814697100
0.595211370 0.658824860 0.743121060
0.355632520 0.592679830 0.522992370
0.111219890 0.589731250 0.211868960
0.334144100 0.177857840 0.541086160
0.083802580 0.176860100 0.215993780
0.362828130 0.588599860 0.046753430
0.133640300 0.598242600 0.754507620
0.333940940 0.176910990 0.041044130
0.084145480 0.178524490 0.714477170
0.853912700 0.593441850 0.526751190
0.614008370 0.590182850 0.211981310
0.833943060 0.178104800 0.541345390
0.584119790 0.177037660 0.215956720
0.861299680 0.589631690 0.044873470
0.595654360 0.594129590 0.743743840
0.834052450 0.176952380 0.040950460
0.584045840 0.178321210 0.714735400
0.011764520 0.593243790 0.151274980
0.933192340 0.174800400 0.601490930
0.182797200 0.173383720 0.155846130
0.262915060 0.593670200 0.105892240
0.027652460 0.621986780 0.735474920
0.933007260 0.173483380 0.101150750
0.183575130 0.175040690 0.654490420
0.941077870 0.622002430 0.519400850
0.513295860 0.593856880 0.152630810
0.433329880 0.174481710 0.601254600
0.683055220 0.173568850 0.155767990
0.761837790 0.594264510 0.105007190
0.432916110 0.173491060 0.101222750
0.683358270 0.174936560 0.654647150
0.437182070 0.725690890 0.652382330
0.451244560 0.683801920 0.643758340
0.794591700 0.675163240 0.720240580
0.361487900 0.679922110 0.394706160
0.561946210 0.679864690 0.879981950
0.122447310 0.668218670 0.547304630
0.455426870 0.782203620 0.639821930
0.581221070 0.767709060 0.510052200
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)
0.84839099 0.30709542 0.06296095
0.84900395 0.38514625 0.44498164
0.09839335 0.30701556 0.19297663
0.09872834 0.38322097 0.31772365
0.85568267 0.54126075 0.43699232
0.10390507 0.53774511 0.30773728
0.85046978 0.45902893 0.06421276
0.84515265 0.22937683 0.44222747
0.10006007 0.45866532 0.19357738
0.09500390 0.22859832 0.31383949
0.33176568 0.65762637 0.53102717
0.84886228 0.30769984 0.56452568
0.84907756 0.38365095 0.93928345
0.09898609 0.30824030 0.69385997
0.09963801 0.38663718 0.81217751
0.85000014 0.53785140 0.94833951
0.10236387 0.54288793 0.82271238
0.85021144 0.46409594 0.56288463
0.84510226 0.22854961 0.94277441
0.09913675 0.46569497 0.69374244
0.09523821 0.22937628 0.81484746
0.34844685 0.30709491 0.06298666
0.34868145 0.38561245 0.44511066
0.59839368 0.30702985 0.19290748
0.59894209 0.38321679 0.31778465
0.35470233 0.53938055 0.43276377
0.60616317 0.53841324 0.30835047
0.35017729 0.45849183 0.06600804
0.34514135 0.22919598 0.44206557
0.60094460 0.45903750 0.19420869
0.59516737 0.22872394 0.31390427
0.34873825 0.30778600 0.56412020
0.34950290 0.38371258 0.93972061
0.59865502 0.30798870 0.69369751
0.59897238 0.38596296 0.81200093
0.34824566 0.53668936 0.95161016
0.59637822 0.53921319 0.82496801
0.34885372 0.46448502 0.56288369
0.34523082 0.22850188 0.94281573
0.59940631 0.46431374 0.69226064
0.59520188 0.22930060 0.81469710
0.59521137 0.65882486 0.74312106
0.35563252 0.59267983 0.52299237
0.11121989 0.58973125 0.21186896
0.33414410 0.17785784 0.54108616
0.08380258 0.17686010 0.21599378
0.36282813 0.58859986 0.04675343
0.13364030 0.59824260 0.75450762
0.33394094 0.17691099 0.04104413
0.08414548 0.17852449 0.71447717
0.85391270 0.59344185 0.52675119
0.61400837 0.59018285 0.21198131
0.83394306 0.17810480 0.54134539
0.58411979 0.17703766 0.21595672
0.86129968 0.58963169 0.04487347
0.59565436 0.59412959 0.74374384
0.83405245 0.17695238 0.04095046
0.58404584 0.17832121 0.71473540
0.01176452 0.59324379 0.15127498
0.93319234 0.17480040 0.60149093
0.18279720 0.17338372 0.15584613
0.26291506 0.59367020 0.10589224
0.02765246 0.62198678 0.73547492
0.93300726 0.17348338 0.10115075
0.18357513 0.17504069 0.65449042
0.94107787 0.62200243 0.51940085
0.51329586 0.59385688 0.15263081
0.43332988 0.17448171 0.60125460
0.68305522 0.17356885 0.15576799
0.76183779 0.59426451 0.10500719
0.43291611 0.17349106 0.10122275
0.68335827 0.17493656 0.65464715
0.43718207 0.72569089 0.65238233
0.45124456 0.68380192 0.64375834
0.79459170 0.67516324 0.72024058
0.36148790 0.67992211 0.39470616
0.56194621 0.67986469 0.87998195
0.12244731 0.66821867 0.54730463
0.45542687 0.78220362 0.63982193
0.58122107 0.76770906 0.51005220
position of ions in cartesian coordinates (Angst):
6.50130500 7.77756003 0.68232418
6.50600217 9.75429096 4.82238173
0.75399808 7.77553748 2.09133791
0.75656514 9.70553093 3.44325380
6.55718187 13.70807801 4.73579939
0.79623494 13.61904020 3.33502892
6.51723497 11.62545849 0.69589038
6.47648927 5.80924347 4.79253407
0.76677032 11.61624963 2.09784840
0.72802439 5.78952677 3.40116015
2.54235358 16.65517697 5.75487951
6.50491654 7.79286769 6.11791157
6.50656625 9.71642069 10.17925896
0.75854031 7.80655549 7.51954090
0.76353603 9.79205055 8.80177884
6.51363607 13.62173213 10.27740184
0.78442457 13.74928829 8.91594797
6.51525529 11.75378660 6.10012709
6.47610313 5.78829313 10.21709140
0.75969483 11.79428395 7.51826720
0.72981993 5.80922954 8.83071378
2.67018306 7.77754711 0.68260281
2.67198082 9.76609803 4.82377995
4.58555061 7.77589939 2.09058852
4.58975313 9.70542507 3.44391488
2.71811943 13.66045969 4.68997349
4.64508899 13.63596140 3.34167421
2.68344359 11.61185578 0.71534629
2.64485268 5.80466323 4.79077952
4.60509856 11.62567553 2.10469007
4.56082707 5.79270825 3.40186219
2.67241608 7.79504979 6.11351728
2.67827567 9.71798154 10.18399658
4.58755328 7.80018341 7.51778028
4.58998525 9.77497512 8.79986520
2.66864132 13.59230207 10.31284672
4.57010594 13.65622109 8.94039282
2.67330094 11.76364051 6.10011690
2.64553830 5.78708431 10.21753920
4.59331049 11.75930264 7.50220854
4.56109153 5.80731286 8.82908429
4.56116425 16.68553017 8.05339614
2.72524756 15.01032791 5.66780429
0.85228914 14.93565158 2.29607901
2.56057965 4.50446323 5.86389140
0.64218755 4.47919426 2.34078075
2.78038824 14.90699777 0.50667908
1.02409898 15.15121174 8.17679525
2.55902282 4.48048311 0.44480591
0.64481523 4.52134694 7.74297486
6.54361841 15.02962698 5.70853960
4.70520754 14.94708890 2.29729657
6.39058906 4.51071779 5.86670074
4.47616836 4.48369118 2.34037912
6.60022558 14.93313011 0.48630546
4.56455893 15.04704482 8.06014537
6.39142733 4.48153137 0.44379078
4.47560168 4.51619863 7.74577336
0.09015269 15.02461087 1.63940629
7.15114622 4.42702989 6.51851360
1.40079322 4.39115077 1.68894503
2.01474440 15.03541022 1.14758174
0.21190357 15.75256159 7.97053293
7.14972793 4.39367478 1.09619698
1.40675458 4.43311552 7.09288285
7.21157383 15.75295794 5.62888206
3.93343750 15.04013811 1.65409977
3.32065020 4.41895868 6.51595243
5.23432046 4.39583941 1.68809821
5.83803917 15.05046183 1.13799022
3.31747944 4.39386928 1.09697726
5.23664276 4.43047831 7.09458137
3.35016992 18.37899262 7.07003693
3.45793219 17.31810419 6.97657651
6.08903566 17.09931925 7.80543443
2.77011793 17.21984334 4.27753328
4.30625000 17.21838911 9.53659319
0.93832598 16.92343968 5.93128257
3.48998165 19.81024532 6.93391661
4.45395518 19.44315320 5.52756830
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2358
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099422E+04 (-0.1159943E+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 = 22484.31189705
-Hartree energ DENC = -36666.74356343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81207928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00874306
eigenvalues EBANDS = -528.05472961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.42177924 eV
energy without entropy = 2099.41303618 energy(sigma->0) = 2099.41886489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239153E+04 (-0.2150295E+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 = 22484.31189705
-Hartree energ DENC = -36666.74356343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81207928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00725309
eigenvalues EBANDS = -2767.20607559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.73105671 eV
energy without entropy = -139.73830980 energy(sigma->0) = -139.73347441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3240035E+03 (-0.3183361E+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 = 22484.31189705
-Hartree energ DENC = -36666.74356343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81207928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03342112
eigenvalues EBANDS = -3091.16888369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.73453902 eV
energy without entropy = -463.70111790 energy(sigma->0) = -463.72339865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1288083E+02 (-0.1283757E+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 = 22484.31189705
-Hartree energ DENC = -36666.74356343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81207928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03269731
eigenvalues EBANDS = -3104.05043530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.61536683 eV
energy without entropy = -476.58266951 energy(sigma->0) = -476.60446772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4281116E+00 (-0.4279010E+00)
number of electron 325.9999836 magnetization
augmentation part 12.3166655 magnetization
Broyden mixing:
rms(total) = 0.43317E+01 rms(broyden)= 0.43286E+01
rms(prec ) = 0.45329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -36666.74356343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81207928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03267022
eigenvalues EBANDS = -3104.47857396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.04347839 eV
energy without entropy = -477.01080817 energy(sigma->0) = -477.03258832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2366846E+02 (-0.1475090E+02)
number of electron 325.9999882 magnetization
augmentation part 7.8943822 magnetization
Broyden mixing:
rms(total) = 0.42427E+01 rms(broyden)= 0.42405E+01
rms(prec ) = 0.46545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37058.32338957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91802226
PAW double counting = 19974.60891760 -19306.12752659
entropy T*S EENTRO = 0.01897745
eigenvalues EBANDS = -2709.66378927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.37501686 eV
energy without entropy = -453.39399431 energy(sigma->0) = -453.38134268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1185015E+00 (-0.8291969E+01)
number of electron 325.9999869 magnetization
augmentation part 9.5946510 magnetization
Broyden mixing:
rms(total) = 0.21907E+01 rms(broyden)= 0.21874E+01
rms(prec ) = 0.23255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
1.1590 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37092.73958992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51169624
PAW double counting = 23449.82810407 -22779.47412877
entropy T*S EENTRO = -0.02476085
eigenvalues EBANDS = -2675.78861041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.49351837 eV
energy without entropy = -453.46875752 energy(sigma->0) = -453.48526476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6421327E+01 (-0.9985220E+00)
number of electron 325.9999867 magnetization
augmentation part 9.6270969 magnetization
Broyden mixing:
rms(total) = 0.13649E+01 rms(broyden)= 0.13647E+01
rms(prec ) = 0.14986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
0.3931 0.9534 1.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37141.66005456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33391806
PAW double counting = 29056.27510105 -28386.88002606
entropy T*S EENTRO = -0.01442885
eigenvalues EBANDS = -2624.32047214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.07219124 eV
energy without entropy = -447.05776239 energy(sigma->0) = -447.06738162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1168599E+00 (-0.2363469E+01)
number of electron 325.9999835 magnetization
augmentation part 8.8316140 magnetization
Broyden mixing:
rms(total) = 0.12013E+01 rms(broyden)= 0.11903E+01
rms(prec ) = 0.12550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
1.9707 0.9657 0.3848 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37169.35002792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62944866
PAW double counting = 34916.75029675 -34248.41039886
entropy T*S EENTRO = 0.02693843
eigenvalues EBANDS = -2601.79535970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.95533138 eV
energy without entropy = -446.98226981 energy(sigma->0) = -446.96431086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8426617E+00 (-0.3567678E+00)
number of electron 325.9999837 magnetization
augmentation part 8.7909658 magnetization
Broyden mixing:
rms(total) = 0.10840E+01 rms(broyden)= 0.10834E+01
rms(prec ) = 0.11410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
1.8991 0.9694 0.3925 0.4906 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37170.07982553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62097506
PAW double counting = 34963.47955670 -34294.91664358
entropy T*S EENTRO = 0.02568991
eigenvalues EBANDS = -2600.43619345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11266963 eV
energy without entropy = -446.13835954 energy(sigma->0) = -446.12123293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7108369E+00 (-0.4012885E-01)
number of electron 325.9999838 magnetization
augmentation part 8.8444433 magnetization
Broyden mixing:
rms(total) = 0.94603E+00 rms(broyden)= 0.94575E+00
rms(prec ) = 0.10035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
1.5510 1.2615 1.2615 0.9087 0.4148 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37168.64844117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30825967
PAW double counting = 34534.47934879 -33865.54305757
entropy T*S EENTRO = 0.00425444
eigenvalues EBANDS = -2601.19596814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40183271 eV
energy without entropy = -445.40608716 energy(sigma->0) = -445.40325086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4403797E+00 (-0.5951583E+00)
number of electron 325.9999869 magnetization
augmentation part 9.6608858 magnetization
Broyden mixing:
rms(total) = 0.11341E+01 rms(broyden)= 0.11222E+01
rms(prec ) = 0.12468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
2.2690 0.8518 0.8518 0.9955 0.9955 0.3810 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37173.21962720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37949400
PAW double counting = 33359.14273756 -32689.30721679
entropy T*S EENTRO = -0.00550236
eigenvalues EBANDS = -2596.14510951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96145304 eV
energy without entropy = -444.95595069 energy(sigma->0) = -444.95961892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6797353E+00 (-0.1220020E+00)
number of electron 325.9999838 magnetization
augmentation part 8.9470460 magnetization
Broyden mixing:
rms(total) = 0.57438E+00 rms(broyden)= 0.55725E+00
rms(prec ) = 0.60717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
2.3566 0.8787 0.8787 0.9085 0.9085 0.4019 0.4019 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37175.91376788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04824573
PAW double counting = 34702.65569969 -34033.16031720
entropy T*S EENTRO = 0.01435527
eigenvalues EBANDS = -2594.11970457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28171770 eV
energy without entropy = -444.29607297 energy(sigma->0) = -444.28650279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2593499E+00 (-0.2631038E-01)
number of electron 325.9999845 magnetization
augmentation part 9.0514391 magnetization
Broyden mixing:
rms(total) = 0.24263E+00 rms(broyden)= 0.24255E+00
rms(prec ) = 0.26262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.3545 1.2461 1.2461 0.9669 0.5946 0.5946 0.6161 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37179.59720453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02383363
PAW double counting = 34652.61622937 -33983.05977542
entropy T*S EENTRO = -0.02904638
eigenvalues EBANDS = -2590.17017575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02236782 eV
energy without entropy = -443.99332144 energy(sigma->0) = -444.01268569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2081023E-01 (-0.1634296E-01)
number of electron 325.9999849 magnetization
augmentation part 9.1769745 magnetization
Broyden mixing:
rms(total) = 0.11045E+00 rms(broyden)= 0.10712E+00
rms(prec ) = 0.11183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.4714 1.6290 1.6290 0.9724 0.9724 0.6142 0.6142 0.6468 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37182.58955754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99634551
PAW double counting = 34672.76237384 -34003.14268011
entropy T*S EENTRO = -0.04125152
eigenvalues EBANDS = -2587.18055904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00155759 eV
energy without entropy = -443.96030607 energy(sigma->0) = -443.98780708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3350629E-01 (-0.3637043E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1764927 magnetization
Broyden mixing:
rms(total) = 0.73243E-01 rms(broyden)= 0.72988E-01
rms(prec ) = 0.80681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.5086 1.9209 1.2009 1.2009 1.0685 1.0685 0.5932 0.5932 0.6190 0.3772
0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37188.74856844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22075516
PAW double counting = 34880.73651667 -34211.15235010
entropy T*S EENTRO = -0.04483647
eigenvalues EBANDS = -2581.24035196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03506387 eV
energy without entropy = -443.99022740 energy(sigma->0) = -444.02011838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2375939E-01 (-0.1148573E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2712075 magnetization
Broyden mixing:
rms(total) = 0.28040E+00 rms(broyden)= 0.27925E+00
rms(prec ) = 0.30960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.3222 2.3222 1.2032 1.2032 1.1516 1.0121 0.6258 0.6258 0.5380 0.5380
0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37190.35244558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24684037
PAW double counting = 34879.53415280 -34209.92607346
entropy T*S EENTRO = -0.06810813
eigenvalues EBANDS = -2579.68696052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05882326 eV
energy without entropy = -443.99071513 energy(sigma->0) = -444.03612055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4149269E-01 (-0.8380535E-03)
number of electron 325.9999848 magnetization
augmentation part 9.1513234 magnetization
Broyden mixing:
rms(total) = 0.37550E-01 rms(broyden)= 0.27917E-01
rms(prec ) = 0.29475E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.4518 1.9775 1.9775 1.2516 1.2516 0.9309 0.9309 0.6333 0.6333 0.5297
0.5297 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37190.24071741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30093032
PAW double counting = 34901.88544459 -34232.30047178
entropy T*S EENTRO = -0.03404742
eigenvalues EBANDS = -2579.82224014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01733058 eV
energy without entropy = -443.98328315 energy(sigma->0) = -444.00598144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2105083E-01 (-0.6356717E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1218354 magnetization
Broyden mixing:
rms(total) = 0.63836E-01 rms(broyden)= 0.62814E-01
rms(prec ) = 0.69070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.5742 2.5742 1.3098 1.3098 1.2699 1.1199 1.1199 0.6320 0.6320 0.7775
0.5364 0.5364 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37190.97290926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34142022
PAW double counting = 34932.73506627 -34263.17256764
entropy T*S EENTRO = -0.02294190
eigenvalues EBANDS = -2579.14022036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03838141 eV
energy without entropy = -444.01543951 energy(sigma->0) = -444.03073411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7612222E-03 (-0.1495109E-03)
number of electron 325.9999848 magnetization
augmentation part 9.1350545 magnetization
Broyden mixing:
rms(total) = 0.27423E-01 rms(broyden)= 0.27386E-01
rms(prec ) = 0.30351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.7414 2.2141 1.5614 1.5614 1.2364 1.2364 1.0074 0.8355 0.8355 0.6338
0.6338 0.3783 0.3783 0.5359 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37192.00925813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36255711
PAW double counting = 34931.71113151 -34262.14762175
entropy T*S EENTRO = -0.02858709
eigenvalues EBANDS = -2578.11961309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03762019 eV
energy without entropy = -444.00903309 energy(sigma->0) = -444.02809116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1000213E-02 (-0.5328777E-04)
number of electron 325.9999848 magnetization
augmentation part 9.1376318 magnetization
Broyden mixing:
rms(total) = 0.23901E-01 rms(broyden)= 0.23892E-01
rms(prec ) = 0.26457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.9182 2.1933 1.3053 1.3053 1.3972 1.3972 1.1203 0.9301 0.9301 0.6297
0.6297 0.6684 0.3782 0.3782 0.5191 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37192.37478177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37077681
PAW double counting = 34940.98225785 -34271.42404149
entropy T*S EENTRO = -0.02938734
eigenvalues EBANDS = -2577.75721573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03862040 eV
energy without entropy = -444.00923306 energy(sigma->0) = -444.02882462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1328491E-02 (-0.3961702E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1468686 magnetization
Broyden mixing:
rms(total) = 0.40822E-02 rms(broyden)= 0.31822E-02
rms(prec ) = 0.41597E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.6025 2.2615 2.2615 1.3060 1.3060 1.2110 1.2110 1.0239 0.6291 0.6291
0.8564 0.8564 0.8101 0.3783 0.3783 0.5335 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37193.03233527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37883557
PAW double counting = 34945.56441893 -34276.01258364
entropy T*S EENTRO = -0.03339001
eigenvalues EBANDS = -2577.09866573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03994889 eV
energy without entropy = -444.00655888 energy(sigma->0) = -444.02881889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1962344E-02 (-0.2409817E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1549487 magnetization
Broyden mixing:
rms(total) = 0.17679E-01 rms(broyden)= 0.17519E-01
rms(prec ) = 0.19462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
4.1352 2.4917 2.4917 1.3239 1.3239 1.2678 1.2678 1.0281 0.9787 0.9787
0.6292 0.6292 0.7905 0.7905 0.3783 0.3783 0.5335 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37193.51291016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37628464
PAW double counting = 34938.66363386 -34269.11432561
entropy T*S EENTRO = -0.03635162
eigenvalues EBANDS = -2576.61201361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04191123 eV
energy without entropy = -444.00555962 energy(sigma->0) = -444.02979403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9998878E-03 (-0.3237014E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1499042 magnetization
Broyden mixing:
rms(total) = 0.68195E-02 rms(broyden)= 0.67785E-02
rms(prec ) = 0.75023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
4.3870 2.6736 2.2285 1.3725 1.3725 1.1453 1.1453 1.2857 0.9709 0.9709
0.9360 0.9360 0.6291 0.6291 0.7485 0.3783 0.3783 0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.45175883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39655370
PAW double counting = 34949.16768725 -34279.62748183
entropy T*S EENTRO = -0.03436078
eigenvalues EBANDS = -2575.68732189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04291112 eV
energy without entropy = -444.00855034 energy(sigma->0) = -444.03145753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3659228E-03 (-0.7509402E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1496509 magnetization
Broyden mixing:
rms(total) = 0.54019E-02 rms(broyden)= 0.53970E-02
rms(prec ) = 0.59961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
4.4574 2.8475 2.4123 1.4372 1.4372 1.1104 1.1104 1.1961 1.1961 0.6292
0.6292 0.8895 0.8895 0.3783 0.3783 0.5330 0.5330 0.9320 0.8636 0.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.59773026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39559705
PAW double counting = 34950.73517114 -34281.19493260
entropy T*S EENTRO = -0.03426464
eigenvalues EBANDS = -2575.54088900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04327704 eV
energy without entropy = -444.00901240 energy(sigma->0) = -444.03185550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1877087E-03 (-0.3405106E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1480198 magnetization
Broyden mixing:
rms(total) = 0.16784E-02 rms(broyden)= 0.16017E-02
rms(prec ) = 0.17619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
5.0864 2.7165 2.0397 2.0397 1.3220 1.3220 1.1099 1.1099 1.3984 1.1436
1.1436 0.6292 0.6292 0.9337 0.8316 0.8316 0.3783 0.3783 0.5329 0.5329
0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.65363737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39477873
PAW double counting = 34950.85127615 -34281.31020048
entropy T*S EENTRO = -0.03352322
eigenvalues EBANDS = -2575.48592982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04346475 eV
energy without entropy = -444.00994153 energy(sigma->0) = -444.03229035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1776939E-03 (-0.1355713E-05)
number of electron 325.9999848 magnetization
augmentation part 9.1471550 magnetization
Broyden mixing:
rms(total) = 0.11467E-02 rms(broyden)= 0.11068E-02
rms(prec ) = 0.11884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
6.1226 2.7720 2.5552 2.5552 1.3875 1.3875 1.1162 1.1162 1.0939 1.0939
1.1029 1.1029 0.6292 0.6292 0.8143 0.8143 0.7911 0.7911 0.3783 0.3783
0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.75389324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39480956
PAW double counting = 34950.88447060 -34281.34125840
entropy T*S EENTRO = -0.03320947
eigenvalues EBANDS = -2575.38833277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04364245 eV
energy without entropy = -444.01043298 energy(sigma->0) = -444.03257262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.7168133E-04 (-0.5431149E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1472590 magnetization
Broyden mixing:
rms(total) = 0.58399E-03 rms(broyden)= 0.58325E-03
rms(prec ) = 0.63088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
6.3443 2.8870 2.3691 2.3691 1.4722 1.4722 1.1097 1.1097 1.2103 1.2103
1.0710 1.0710 0.6292 0.6292 0.8590 0.8590 0.8652 0.8652 0.3783 0.3783
0.5329 0.5329 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.78486085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39298686
PAW double counting = 34949.76722060 -34280.22275981
entropy T*S EENTRO = -0.03326525
eigenvalues EBANDS = -2575.35680694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04371413 eV
energy without entropy = -444.01044888 energy(sigma->0) = -444.03262571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1378147E-04 (-0.1235535E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1478312 magnetization
Broyden mixing:
rms(total) = 0.90028E-03 rms(broyden)= 0.89149E-03
rms(prec ) = 0.99005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
6.9373 3.0249 2.4604 2.4604 2.0908 1.4339 1.4339 1.1114 1.1114 1.1803
1.1803 1.0902 1.0902 0.6292 0.6292 0.3783 0.3783 0.9868 0.8375 0.8375
0.5329 0.5329 0.8193 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.78633445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39208390
PAW double counting = 34948.90763165 -34279.36312373
entropy T*S EENTRO = -0.03348426
eigenvalues EBANDS = -2575.35427229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04372791 eV
energy without entropy = -444.01024365 energy(sigma->0) = -444.03256649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3371243E-04 (-0.1857966E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1478046 magnetization
Broyden mixing:
rms(total) = 0.63718E-03 rms(broyden)= 0.63711E-03
rms(prec ) = 0.70657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
7.3029 2.9563 2.5526 2.5526 2.0191 1.4501 1.4501 1.1046 1.1046 1.2182
1.2182 1.1311 1.1311 0.6292 0.6292 0.3783 0.3783 0.9375 0.9375 0.8393
0.8393 0.5329 0.5329 0.8356 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.79492208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39119876
PAW double counting = 34947.77785853 -34278.23263402
entropy T*S EENTRO = -0.03343570
eigenvalues EBANDS = -2575.34559836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04376162 eV
energy without entropy = -444.01032592 energy(sigma->0) = -444.03261639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7908966E-05 (-0.5061001E-07)
number of electron 325.9999849 magnetization
augmentation part 9.1478046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22484.31189705
-Hartree energ DENC = -37194.80165917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39155702
PAW double counting = 34948.05956269 -34278.51436790
entropy T*S EENTRO = -0.03318755
eigenvalues EBANDS = -2575.33944588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04376953 eV
energy without entropy = -444.01058198 energy(sigma->0) = -444.03270701
--------------------------------------------------------------------------------------------------------
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 -89.6992 2 -89.7226 3 -89.6966 4 -89.6947 5 -89.8166
6 -89.8300 7 -89.5562 8 -90.0374 9 -89.5506 10 -90.0330
11 -90.4037 12 -89.6595 13 -89.6995 14 -89.6704 15 -89.7490
16 -89.8174 17 -89.7826 18 -89.6671 19 -90.0304 20 -89.6753
21 -90.0408 22 -89.6930 23 -89.7324 24 -89.6961 25 -89.6987
26 -89.9181 27 -89.8211 28 -89.5239 29 -90.0432 30 -89.5580
31 -90.0295 32 -89.6654 33 -89.6974 34 -89.6667 35 -89.7389
36 -89.7391 37 -89.8960 38 -89.6892 39 -90.0284 40 -89.6981
41 -90.0383 42 -90.2620 43 -76.3652 44 -76.6616 45 -76.8309
46 -76.8338 47 -76.6101 48 -76.6143 49 -76.8329 50 -76.8316
51 -76.3901 52 -76.6323 53 -76.8232 54 -76.8304 55 -76.6446
56 -76.4396 57 -76.8341 58 -76.8268 59 -39.8694 60 -40.1367
61 -40.1709 62 -39.8614 63 -39.9645 64 -40.1688 65 -40.1369
66 -40.1184 67 -39.8278 68 -40.1438 69 -40.1687 70 -39.8322
71 -40.1698 72 -40.1358 73 -37.9156 74 -68.0693 75 -80.6442
76 -80.3466 77 -80.3980 78 -80.8912 79 -79.4373 80 -78.9000
E-fermi : -0.7189 XC(G=0): -5.5514 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1218 2.00000
2 -25.0182 2.00000
3 -24.4056 2.00000
4 -24.3975 2.00000
5 -23.1239 2.00000
6 -21.5705 2.00000
7 -21.5278 2.00000
8 -21.4639 2.00000
9 -21.0416 2.00000
10 -21.0405 2.00000
11 -21.0355 2.00000
12 -21.0321 2.00000
13 -20.8890 2.00000
14 -20.8720 2.00000
15 -20.8428 2.00000
16 -20.7382 2.00000
17 -20.6693 2.00000
18 -20.6008 2.00000
19 -20.5389 2.00000
20 -20.5120 2.00000
21 -20.3477 2.00000
22 -20.2958 2.00000
23 -16.1975 2.00000
24 -12.1944 2.00000
25 -11.5247 2.00000
26 -11.1975 2.00000
27 -11.1201 2.00000
28 -10.7853 2.00000
29 -10.7735 2.00000
30 -10.5722 2.00000
31 -10.4531 2.00000
32 -10.2796 2.00000
33 -10.2419 2.00000
34 -10.1608 2.00000
35 -10.1401 2.00000
36 -10.0535 2.00000
37 -10.0314 2.00000
38 -9.9257 2.00000
39 -9.9149 2.00000
40 -9.8835 2.00000
41 -9.5644 2.00000
42 -9.5212 2.00000
43 -9.4891 2.00000
44 -9.4783 2.00000
45 -9.3441 2.00000
46 -9.2171 2.00000
47 -9.1453 2.00000
48 -9.0140 2.00000
49 -8.9168 2.00000
50 -8.7501 2.00000
51 -8.6969 2.00000
52 -8.5668 2.00000
53 -8.5216 2.00000
54 -8.3264 2.00000
55 -8.1979 2.00000
56 -7.9921 2.00000
57 -7.9409 2.00000
58 -7.8213 2.00000
59 -7.6598 2.00000
60 -7.6354 2.00000
61 -7.5312 2.00000
62 -7.4887 2.00000
63 -7.4525 2.00000
64 -7.4141 2.00000
65 -7.0235 2.00000
66 -6.9834 2.00000
67 -6.9271 2.00000
68 -6.8741 2.00000
69 -6.8218 2.00000
70 -6.7926 2.00000
71 -6.7507 2.00000
72 -6.7211 2.00000
73 -6.6579 2.00000
74 -6.6459 2.00000
75 -6.6047 2.00000
76 -6.5140 2.00000
77 -6.3644 2.00000
78 -6.2426 2.00000
79 -6.1532 2.00000
80 -6.1011 2.00000
81 -5.8964 2.00000
82 -5.7435 2.00000
83 -5.6750 2.00000
84 -5.6507 2.00000
85 -5.5828 2.00000
86 -5.5583 2.00000
87 -5.5331 2.00000
88 -5.5142 2.00000
89 -5.4838 2.00000
90 -5.4182 2.00000
91 -5.3737 2.00000
92 -5.2632 2.00000
93 -5.2371 2.00000
94 -5.0676 2.00000
95 -5.0256 2.00000
96 -4.9370 2.00000
97 -4.8914 2.00000
98 -4.8550 2.00000
99 -4.8532 2.00000
100 -4.8152 2.00000
101 -4.7390 2.00000
102 -4.6767 2.00000
103 -4.6472 2.00000
104 -4.5927 2.00000
105 -4.5635 2.00000
106 -4.5605 2.00000
107 -4.4897 2.00000
108 -4.4844 2.00000
109 -4.4653 2.00000
110 -4.4401 2.00000
111 -4.4122 2.00000
112 -4.3484 2.00000
113 -4.3105 2.00000
114 -4.2893 2.00000
115 -4.2728 2.00000
116 -4.2362 2.00000
117 -4.0999 2.00000
118 -4.0438 2.00000
119 -3.9714 2.00000
120 -3.9659 2.00000
121 -3.9229 2.00000
122 -3.9134 2.00000
123 -3.8736 2.00000
124 -3.6240 2.00000
125 -3.5848 2.00000
126 -3.5649 2.00000
127 -3.5580 2.00000
128 -3.5389 2.00000
129 -3.4767 2.00000
130 -3.3947 2.00000
131 -3.3701 2.00000
132 -3.3425 2.00000
133 -3.3191 2.00000
134 -3.3001 2.00000
135 -3.2156 2.00000
136 -3.0191 2.00000
137 -2.9978 2.00000
138 -2.5045 2.00000
139 -2.4791 2.00000
140 -2.4050 2.00000
141 -2.3040 2.00000
142 -2.2754 2.00000
143 -2.1739 2.00000
144 -2.1688 2.00000
145 -2.1478 2.00000
146 -2.1242 2.00000
147 -2.0958 2.00000
148 -2.0881 2.00000
149 -2.0692 2.00000
150 -2.0204 2.00000
151 -1.9753 2.00000
152 -1.9474 2.00000
153 -1.9073 2.00000
154 -1.8072 2.00000
155 -1.7820 2.00000
156 -1.7758 2.00000
157 -1.6492 2.00000
158 -1.6055 2.00000
159 -1.4845 2.00000
160 -1.2920 2.00039
161 -1.0499 2.04105
162 -0.8145 1.71591
163 -0.6687 0.59032
164 -0.4836 -0.07014
165 0.4779 -0.00000
166 0.7836 -0.00000
167 0.7918 -0.00000
168 0.8632 -0.00000
169 0.8664 -0.00000
170 0.8710 -0.00000
171 1.0393 -0.00000
172 1.0671 -0.00000
173 1.0979 -0.00000
174 1.1536 -0.00000
175 1.2059 -0.00000
176 1.3588 -0.00000
177 1.3773 -0.00000
178 1.5261 -0.00000
179 1.6996 -0.00000
180 1.7316 -0.00000
181 1.8428 -0.00000
182 1.8483 -0.00000
183 2.2188 -0.00000
184 2.2286 -0.00000
185 2.3085 -0.00000
186 2.3752 -0.00000
187 2.3843 -0.00000
188 2.4344 -0.00000
189 2.5494 -0.00000
190 2.6009 -0.00000
191 2.6201 -0.00000
192 2.6578 -0.00000
193 2.6696 -0.00000
194 2.7106 -0.00000
195 2.7203 -0.00000
196 2.9625 -0.00000
197 2.9701 -0.00000
198 3.0364 -0.00000
199 3.1231 -0.00000
200 3.2986 -0.00000
201 3.3271 -0.00000
202 3.3431 -0.00000
203 3.3482 -0.00000
204 3.3627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1200 2.00000
2 -25.0188 2.00000
3 -24.4048 2.00000
4 -24.3971 2.00000
5 -23.1236 2.00000
6 -21.4133 2.00000
7 -21.4119 2.00000
8 -21.3807 2.00000
9 -21.3791 2.00000
10 -21.2969 2.00000
11 -21.2861 2.00000
12 -20.8409 2.00000
13 -20.7372 2.00000
14 -20.7212 2.00000
15 -20.7199 2.00000
16 -20.6803 2.00000
17 -20.6780 2.00000
18 -20.6725 2.00000
19 -20.5181 2.00000
20 -20.4913 2.00000
21 -20.4683 2.00000
22 -20.3154 2.00000
23 -16.1970 2.00000
24 -11.6722 2.00000
25 -11.6564 2.00000
26 -11.0648 2.00000
27 -11.0259 2.00000
28 -10.8249 2.00000
29 -10.7732 2.00000
30 -10.6651 2.00000
31 -10.6490 2.00000
32 -10.5860 2.00000
33 -10.4641 2.00000
34 -10.4036 2.00000
35 -10.3483 2.00000
36 -10.1850 2.00000
37 -10.1480 2.00000
38 -10.1272 2.00000
39 -10.0736 2.00000
40 -9.6052 2.00000
41 -9.5800 2.00000
42 -9.5271 2.00000
43 -9.4555 2.00000
44 -9.4112 2.00000
45 -9.3196 2.00000
46 -9.2495 2.00000
47 -9.2454 2.00000
48 -9.2140 2.00000
49 -9.1616 2.00000
50 -8.5903 2.00000
51 -8.5272 2.00000
52 -8.4957 2.00000
53 -8.3024 2.00000
54 -8.2942 2.00000
55 -8.2225 2.00000
56 -8.1316 2.00000
57 -7.9213 2.00000
58 -7.8397 2.00000
59 -7.6360 2.00000
60 -7.3973 2.00000
61 -7.3878 2.00000
62 -7.3487 2.00000
63 -7.3296 2.00000
64 -7.2428 2.00000
65 -7.1910 2.00000
66 -6.9877 2.00000
67 -6.9159 2.00000
68 -6.7804 2.00000
69 -6.7339 2.00000
70 -6.7008 2.00000
71 -6.5654 2.00000
72 -6.4945 2.00000
73 -6.4819 2.00000
74 -6.3882 2.00000
75 -6.2185 2.00000
76 -5.9595 2.00000
77 -5.8765 2.00000
78 -5.8509 2.00000
79 -5.8246 2.00000
80 -5.7557 2.00000
81 -5.7452 2.00000
82 -5.6888 2.00000
83 -5.6464 2.00000
84 -5.5640 2.00000
85 -5.5281 2.00000
86 -5.5200 2.00000
87 -5.4441 2.00000
88 -5.3708 2.00000
89 -5.3127 2.00000
90 -5.2917 2.00000
91 -5.2525 2.00000
92 -5.2319 2.00000
93 -5.2006 2.00000
94 -5.1681 2.00000
95 -5.1172 2.00000
96 -5.0475 2.00000
97 -5.0327 2.00000
98 -4.8794 2.00000
99 -4.8612 2.00000
100 -4.8389 2.00000
101 -4.8186 2.00000
102 -4.7782 2.00000
103 -4.7558 2.00000
104 -4.7452 2.00000
105 -4.7037 2.00000
106 -4.6845 2.00000
107 -4.6030 2.00000
108 -4.5296 2.00000
109 -4.4893 2.00000
110 -4.4261 2.00000
111 -4.4116 2.00000
112 -4.3678 2.00000
113 -4.3386 2.00000
114 -4.3099 2.00000
115 -4.2157 2.00000
116 -4.1890 2.00000
117 -4.1771 2.00000
118 -4.1260 2.00000
119 -4.0782 2.00000
120 -4.0511 2.00000
121 -3.9342 2.00000
122 -3.9255 2.00000
123 -3.8131 2.00000
124 -3.7944 2.00000
125 -3.7585 2.00000
126 -3.7343 2.00000
127 -3.6897 2.00000
128 -3.6602 2.00000
129 -3.5614 2.00000
130 -3.5272 2.00000
131 -3.4917 2.00000
132 -3.3417 2.00000
133 -3.2787 2.00000
134 -3.2293 2.00000
135 -3.1872 2.00000
136 -3.1672 2.00000
137 -3.1071 2.00000
138 -3.0927 2.00000
139 -2.9446 2.00000
140 -2.9172 2.00000
141 -2.9021 2.00000
142 -2.8768 2.00000
143 -2.7449 2.00000
144 -2.7231 2.00000
145 -2.5432 2.00000
146 -2.4742 2.00000
147 -2.2815 2.00000
148 -2.1802 2.00000
149 -2.1769 2.00000
150 -2.0614 2.00000
151 -2.0569 2.00000
152 -2.0156 2.00000
153 -1.9959 2.00000
154 -1.9449 2.00000
155 -1.8888 2.00000
156 -1.8831 2.00000
157 -1.8252 2.00000
158 -1.7692 2.00000
159 -1.7540 2.00000
160 -1.6947 2.00000
161 -1.6555 2.00000
162 -1.5546 2.00000
163 -1.5417 2.00000
164 -0.6677 0.58268
165 0.5265 -0.00000
166 0.5315 -0.00000
167 0.9986 -0.00000
168 1.0023 -0.00000
169 1.6843 -0.00000
170 1.7201 -0.00000
171 1.7634 -0.00000
172 1.7725 -0.00000
173 1.7886 -0.00000
174 1.8059 -0.00000
175 1.9433 -0.00000
176 1.9505 -0.00000
177 2.1390 -0.00000
178 2.1588 -0.00000
179 2.3471 -0.00000
180 2.3584 -0.00000
181 2.4172 -0.00000
182 2.4330 -0.00000
183 2.5190 -0.00000
184 2.5318 -0.00000
185 2.5373 -0.00000
186 2.5550 -0.00000
187 2.5730 -0.00000
188 2.5786 -0.00000
189 2.7507 -0.00000
190 2.7582 -0.00000
191 2.7874 -0.00000
192 2.8040 -0.00000
193 2.9599 -0.00000
194 2.9853 -0.00000
195 3.4830 -0.00000
196 3.4939 -0.00000
197 3.5705 -0.00000
198 3.5890 -0.00000
199 3.6410 -0.00000
200 3.6455 -0.00000
201 3.6675 -0.00000
202 3.6716 -0.00000
203 3.7716 -0.00000
204 3.7862 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1211 2.00000
2 -25.0176 2.00000
3 -24.4049 2.00000
4 -24.3976 2.00000
5 -23.1235 2.00000
6 -21.5526 2.00000
7 -21.5464 2.00000
8 -21.4635 2.00000
9 -21.0413 2.00000
10 -21.0402 2.00000
11 -21.0357 2.00000
12 -21.0322 2.00000
13 -20.8889 2.00000
14 -20.8721 2.00000
15 -20.8441 2.00000
16 -20.7376 2.00000
17 -20.6684 2.00000
18 -20.5799 2.00000
19 -20.5580 2.00000
20 -20.5128 2.00000
21 -20.3311 2.00000
22 -20.3104 2.00000
23 -16.1974 2.00000
24 -11.9453 2.00000
25 -11.9142 2.00000
26 -11.3136 2.00000
27 -11.2739 2.00000
28 -10.6736 2.00000
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31 -10.2129 2.00000
32 -10.1841 2.00000
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34 -10.0991 2.00000
35 -10.0376 2.00000
36 -10.0094 2.00000
37 -9.9905 2.00000
38 -9.9578 2.00000
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58 -7.9197 2.00000
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60 -7.5741 2.00000
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63 -7.2991 2.00000
64 -7.0032 2.00000
65 -6.9402 2.00000
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69 -6.7336 2.00000
70 -6.7061 2.00000
71 -6.6906 2.00000
72 -6.6848 2.00000
73 -6.6674 2.00000
74 -6.6240 2.00000
75 -6.5840 2.00000
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79 -6.1762 2.00000
80 -6.0666 2.00000
81 -6.0009 2.00000
82 -5.9016 2.00000
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84 -5.6878 2.00000
85 -5.5367 2.00000
86 -5.5133 2.00000
87 -5.4767 2.00000
88 -5.4409 2.00000
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90 -5.3056 2.00000
91 -5.2803 2.00000
92 -5.2782 2.00000
93 -5.2746 2.00000
94 -5.2631 2.00000
95 -5.2318 2.00000
96 -5.1868 2.00000
97 -5.1027 2.00000
98 -4.9942 2.00000
99 -4.9312 2.00000
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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 28411.76538-33885.44003 27957.92111 165.50856 -162.12768 -86.91269
Hartree 32857.41179-27603.94981 31941.67823 131.76637 -156.03886 -63.21343
E(xc) -1327.86497 -1329.39639 -1327.40255 0.14796 0.02404 -0.16282
Local -65523.00434 57211.97715-64122.97882 -309.73888 324.36604 133.10154
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Kinetic 4561.85805 4555.53141 4502.99854 14.80552 -8.57413 9.97687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5892717 -15.5495142 -18.4568911 1.1576147 -2.2231664 -1.2342361
in kB -4.2576679 -11.8449543 -14.0596696 0.8818213 -1.6935130 -0.9401883
external PRESSURE = -10.0540973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.626E+01 0.428E-04 -.289E-02 0.353E-03
0.262E+02 0.622E+03 -.500E+02 -.501E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.653E+01 0.627E-04 -.329E-02 -.615E-03
-.458E+02 -.449E+03 0.537E+01 0.683E+02 0.469E+03 -.116E+02 -.224E+02 -.204E+02 0.629E+01 -.261E-03 0.605E-02 0.361E-03
-.906E+01 -.200E+03 -.984E+01 0.905E+01 0.195E+03 -.766E+01 -.876E-01 0.503E+01 0.175E+02 -.145E-03 0.792E-02 -.164E-02
0.262E+02 0.623E+03 0.508E+02 -.500E+02 -.644E+03 -.572E+02 0.238E+02 0.210E+02 0.647E+01 0.545E-04 -.373E-02 -.165E-03
0.261E+02 0.619E+03 -.507E+02 -.498E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.606E+01 0.657E-04 -.333E-02 0.410E-03
0.399E+02 -.847E+02 0.314E+02 -.450E+02 0.855E+02 -.359E+02 0.509E+01 -.845E+00 0.452E+01 0.220E-04 0.973E-03 0.705E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.528E+01 0.816E+00 -.467E+01 0.168E-04 -.522E-03 0.847E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.853E+00 0.471E+01 0.542E-04 -.598E-03 -.131E-03
0.425E+02 -.862E+02 -.297E+02 -.478E+02 0.874E+02 0.342E+02 0.521E+01 -.113E+01 -.449E+01 0.409E-04 0.100E-02 0.706E-04
0.481E+02 -.110E+03 -.755E+01 -.516E+02 0.113E+03 0.646E+01 0.517E+01 -.413E+01 0.142E+01 -.840E-05 0.129E-02 -.265E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.851E+00 -.470E+01 0.252E-04 -.618E-03 -.518E-04
-.412E+02 0.108E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.846E+00 0.465E+01 0.435E-04 -.544E-03 0.508E-04
-.308E+02 -.118E+03 0.254E+02 0.358E+02 0.123E+03 -.258E+02 -.517E+01 -.589E+01 0.444E+00 -.818E-04 0.139E-02 0.150E-03
0.381E+02 -.821E+02 0.294E+02 -.433E+02 0.830E+02 -.339E+02 0.520E+01 -.883E+00 0.446E+01 0.759E-04 0.105E-02 0.118E-03
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.830E+00 -.467E+01 0.398E-04 -.528E-03 0.101E-03
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.852E+00 0.471E+01 0.424E-04 -.599E-03 -.123E-03
0.351E+02 -.858E+02 -.337E+02 -.402E+02 0.868E+02 0.382E+02 0.509E+01 -.104E+01 -.448E+01 -.793E-04 0.101E-02 0.957E-04
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.843E+00 -.471E+01 0.254E-04 -.622E-03 -.517E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 0.392E-04 -.547E-03 0.479E-04
0.229E+02 -.129E+03 -.261E+02 -.233E+02 0.134E+03 0.264E+02 0.600E+00 -.547E+01 -.516E+00 0.918E-03 0.385E-02 -.124E-02
0.274E+02 -.474E+03 -.360E+02 -.277E+02 0.474E+03 0.366E+02 -.270E-01 -.714E+00 -.479E+00 0.154E-02 0.126E-01 -.248E-02
-.219E+03 -.756E+03 -.548E+02 0.260E+03 0.770E+03 0.472E+02 -.415E+02 -.148E+02 0.744E+01 -.206E-02 0.107E-01 -.331E-02
-.222E+02 -.752E+03 0.342E+03 0.293E+02 0.771E+03 -.385E+03 -.700E+01 -.185E+02 0.437E+02 0.296E-02 0.117E-01 0.440E-02
0.425E+02 -.788E+03 -.334E+03 -.502E+02 0.804E+03 0.378E+03 0.759E+01 -.168E+02 -.437E+02 -.338E-03 0.921E-02 -.363E-02
0.196E+03 -.741E+03 0.478E+02 -.234E+03 0.753E+03 -.428E+02 0.387E+02 -.117E+02 -.496E+01 0.104E-02 0.102E-01 0.761E-03
0.116E+03 -.847E+03 -.173E+03 -.119E+03 0.861E+03 0.179E+03 0.374E+01 -.139E+02 -.605E+01 0.121E-01 -.126E-02 -.172E-01
-.179E+03 -.733E+03 0.267E+03 0.186E+03 0.733E+03 -.275E+03 -.633E+01 0.420E+00 0.907E+01 -.999E-02 0.780E-02 0.157E-01
-----------------------------------------------------------------------------------------------
-.600E+02 0.192E+02 0.788E+01 0.114E-12 -.909E-12 0.568E-13 0.600E+02 -.193E+02 -.788E+01 0.776E-02 0.112E+00 -.833E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50130 7.77756 0.68232 0.004346 0.013150 0.028536
6.50600 9.75429 4.82238 -0.011822 0.038730 -0.032866
0.75400 7.77554 2.09134 0.004872 0.011581 -0.012789
0.75657 9.70553 3.44325 0.002304 0.022057 0.046302
6.55718 13.70808 4.73580 0.005684 -0.296196 -0.236642
0.79623 13.61904 3.33503 -0.090620 -0.101416 0.061036
6.51723 11.62546 0.69589 0.002547 -0.058121 0.073346
6.47649 5.80924 4.79253 -0.001101 -0.000317 -0.030110
0.76677 11.61625 2.09785 -0.041371 -0.026115 -0.074134
0.72802 5.78953 3.40116 0.005147 -0.000476 0.038300
2.54235 16.65518 5.75488 -0.376054 -0.736071 -0.522605
6.50492 7.79287 6.11791 0.004622 -0.005688 0.033478
6.50657 9.71642 10.17926 0.020660 0.062707 -0.047712
0.75854 7.80656 7.51954 0.004778 0.013720 -0.013496
0.76354 9.79205 8.80178 -0.010114 -0.029907 0.037260
6.51364 13.62173 10.27740 0.087683 -0.033492 -0.065304
0.78442 13.74929 8.91595 -0.204136 -1.649608 0.857785
6.51526 11.75379 6.10013 0.006168 -0.018987 -0.019841
6.47610 5.78829 10.21709 0.005315 -0.007711 -0.042691
0.75969 11.79428 7.51827 -0.003802 0.011594 -0.011247
0.72982 5.80923 8.83071 0.000834 0.016397 0.013233
2.67018 7.77755 0.68260 -0.008424 -0.007376 0.021032
2.67198 9.76610 4.82378 0.013551 -0.036507 -0.058764
4.58555 7.77590 2.09059 -0.005306 0.028435 -0.008157
4.58975 9.70543 3.44391 0.003228 0.051094 0.037567
2.71812 13.66046 4.68997 -0.011096 0.574398 0.344474
4.64509 13.63596 3.34167 0.072888 -0.048263 0.093838
2.68344 11.61186 0.71535 0.024075 -0.088940 0.120278
2.64485 5.80466 4.79078 -0.002172 0.019350 -0.025233
4.60510 11.62568 2.10469 0.050970 -0.014444 -0.101175
4.56083 5.79271 3.40186 -0.003080 -0.011764 0.038679
2.67242 7.79505 6.11352 -0.006943 -0.009524 0.027306
2.67828 9.71798 10.18400 -0.013551 0.011905 -0.044329
4.58755 7.80018 7.51778 -0.006242 -0.016717 -0.039053
4.58999 9.77498 8.79987 0.011273 -0.022611 0.051480
2.66864 13.59230 10.31285 0.024245 -0.113711 -0.067698
4.57011 13.65622 8.94039 0.087225 0.093719 -0.098305
2.67330 11.76364 6.10012 -0.006766 -0.177102 0.059804
2.64554 5.78708 10.21754 -0.005139 0.000820 -0.035615
4.59331 11.75930 7.50221 0.002368 -0.017807 0.010329
4.56109 5.80731 8.82908 -0.011535 -0.001183 0.025104
4.56116 16.68553 8.05340 0.127273 -0.351036 0.323076
2.72525 15.01033 5.66780 -0.043648 0.162868 -0.199788
0.85229 14.93565 2.29608 0.025608 0.073636 -0.051883
2.56058 4.50446 5.86389 0.004260 0.014082 0.002004
0.64219 4.47919 2.34078 0.001909 0.000896 -0.002938
2.78039 14.90700 0.50668 0.045931 0.120697 0.077654
1.02410 15.15121 8.17680 -1.760266 2.649440 -1.137911
2.55902 4.48048 0.44481 0.004108 -0.001447 0.004671
0.64482 4.52135 7.74297 0.006184 0.005332 0.002600
6.54362 15.02963 5.70854 0.157815 0.451045 0.191035
4.70521 14.94709 2.29730 0.037030 0.036686 -0.006109
6.39059 4.51072 5.86670 0.001194 -0.006720 0.002910
4.47617 4.48369 2.34038 0.001339 -0.009406 -0.005074
6.60023 14.93313 0.48631 0.050866 0.090816 0.010945
4.56456 15.04704 8.06015 -0.098279 0.053733 0.007771
6.39143 4.48153 0.44379 -0.000870 -0.004129 0.007105
4.47560 4.51620 7.74577 0.005004 -0.000777 -0.000228
0.09015 15.02461 1.63941 -0.028390 0.011303 -0.005758
7.15115 4.42703 6.51851 0.004543 -0.002424 0.004916
1.40079 4.39115 1.68895 0.003173 -0.003982 -0.003520
2.01474 15.03541 1.14758 -0.056627 0.022530 0.054294
0.21190 15.75256 7.97053 1.646581 -1.046713 0.327668
7.14973 4.39367 1.09620 0.002321 -0.004433 0.004436
1.40675 4.43312 7.09288 -0.001967 -0.000095 0.002049
7.21157 15.75296 5.62888 -0.193105 -0.156618 -0.008283
3.93344 15.04014 1.65410 -0.038396 0.027432 -0.033018
3.32065 4.41896 6.51595 0.000614 0.003516 0.001629
5.23432 4.39584 1.68810 0.004198 -0.006265 -0.005592
5.83804 15.05046 1.13799 -0.040422 -0.004324 0.017393
3.31748 4.39387 1.09698 0.004220 -0.005748 0.006112
5.23664 4.43048 7.09458 0.003741 -0.001856 -0.003077
3.35017 18.37899 7.07004 0.182890 -0.015524 -0.187916
3.45793 17.31810 6.97658 -0.341024 -0.403282 0.085538
6.08904 17.09932 7.80543 0.356403 0.034746 -0.169665
2.77012 17.21984 4.27753 0.169651 0.017087 0.092634
4.30625 17.21839 9.53659 -0.133526 0.000488 0.134917
0.93833 16.92344 5.93128 0.235093 -0.053066 0.076483
3.48998 19.81025 6.93392 0.116183 0.581249 -0.198823
4.45396 19.44315 5.52757 -0.087120 0.280660 0.150344
-----------------------------------------------------------------------------------
total drift: 0.029033 0.004936 -0.006680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0437695314 eV
energy without entropy= -444.0105819810 energy(sigma->0) = -444.03270701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.930 0.062 1.716
5 0.705 0.928 0.170 1.803
6 0.710 0.929 0.154 1.793
7 0.726 0.934 0.058 1.718
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.628 0.942 0.468 2.037
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.061 1.713
14 0.725 0.923 0.057 1.704
15 0.724 0.919 0.060 1.702
16 0.711 0.925 0.152 1.788
17 0.708 0.947 0.188 1.843
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.694
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.724 0.923 0.060 1.707
24 0.724 0.925 0.057 1.707
25 0.723 0.929 0.062 1.714
26 0.705 0.915 0.162 1.781
27 0.710 0.925 0.153 1.789
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.726 0.934 0.058 1.718
31 0.706 0.917 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.711 0.938 0.156 1.805
37 0.704 0.921 0.170 1.795
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.631 0.965 0.494 2.090
43 1.236 2.958 0.005 4.199
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.940 0.009 4.196
48 1.250 2.930 0.010 4.190
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.946 0.010 4.199
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.938 0.009 4.193
56 1.235 2.975 0.005 4.215
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 0.138 0.006 0.000 0.144
63 0.133 0.004 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.005 0.000 0.140
74 0.964 2.273 0.008 3.244
75 1.472 3.757 0.005 5.235
76 1.474 3.749 0.006 5.229
77 1.474 3.753 0.006 5.232
78 1.471 3.753 0.005 5.229
79 1.499 3.579 0.003 5.081
80 1.503 3.546 0.002 5.051
--------------------------------------------------
tot 61.82 110.40 5.03 177.25
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 770.686
User time (sec): 768.442
System time (sec): 2.244
Elapsed time (sec): 770.883
Maximum memory used (kb): 1597200.
Average memory used (kb): N/A
Minor page faults: 191747
Major page faults: 0
Voluntary context switches: 8675