./iterations/neb0_image06_iter24_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:30:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.847 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.321 0.658 0.522- 76 1.58 43 1.62 78 1.65 74 1.74
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 37 2.34 17 2.35 7 2.36
17 0.100 0.543 0.825- 48 1.62 16 2.35 36 2.36 20 2.45
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.45
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.540 0.433- 43 1.67 27 2.36 6 2.36 38 2.40
27 0.607 0.539 0.310- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.35 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.950- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.598 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39
38 0.351 0.463 0.563- 20 2.37 40 2.37 23 2.37 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.743- 75 1.60 77 1.60 56 1.62 74 1.76
43 0.358 0.595 0.517- 11 1.62 26 1.67
44 0.112 0.590 0.211- 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 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.131 0.602 0.772- 63 0.97 17 1.62
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 0.858 0.593 0.532- 66 0.98 5 1.66
52 0.613 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.061 0.624 0.716- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.751 0.653- 79 0.97
74 0.466 0.685 0.628- 80 1.69 11 1.74 42 1.76
75 0.801 0.679 0.719- 42 1.60
76 0.315 0.676 0.382- 11 1.58
77 0.546 0.681 0.875- 42 1.60
78 0.121 0.668 0.574- 11 1.65
79 0.433 0.788 0.664- 73 0.97
80 0.585 0.708 0.509- 74 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848959170 0.307548310 0.062969800
0.849479360 0.385207570 0.444477160
0.098861050 0.307292150 0.192478730
0.098812950 0.383429400 0.317595090
0.857764250 0.541756470 0.437123400
0.102780550 0.537490270 0.306551990
0.847445590 0.458908610 0.066431680
0.845306150 0.229659020 0.442017970
0.099362180 0.458500780 0.191738620
0.095123540 0.228897870 0.313996860
0.321187540 0.658110700 0.521893300
0.849364470 0.307929770 0.564969210
0.849301960 0.384276630 0.939234370
0.099090260 0.308775080 0.694032160
0.099955880 0.387028340 0.812791160
0.849025520 0.537184000 0.948722200
0.099723900 0.542928140 0.824602120
0.850805720 0.464045570 0.561651280
0.845375330 0.228886960 0.942483670
0.099708470 0.465045570 0.690677860
0.095469940 0.229948950 0.814988490
0.349008240 0.307533700 0.063084090
0.349518140 0.384857510 0.443606260
0.599027530 0.307712020 0.192490810
0.600042480 0.383721520 0.318111930
0.353270450 0.540021780 0.432731270
0.607172400 0.539443430 0.309936730
0.352507270 0.458879230 0.067975880
0.345163120 0.229387730 0.441826170
0.601193280 0.459785090 0.196401860
0.595286460 0.229228570 0.314067890
0.348678020 0.307676640 0.564865720
0.350278470 0.384357290 0.939820700
0.598973720 0.308263840 0.693286010
0.599682170 0.386350620 0.812158820
0.350209070 0.536903120 0.950478250
0.598492870 0.539609820 0.825398630
0.350665730 0.463425990 0.563036400
0.345388320 0.228883850 0.942652160
0.601100540 0.464742350 0.691341010
0.595313610 0.229608890 0.814905640
0.605465890 0.659353940 0.742795030
0.358429980 0.595101320 0.516631650
0.111883500 0.589817410 0.210910620
0.334326860 0.177964720 0.540718970
0.083998960 0.177149950 0.215989190
0.363697770 0.589047060 0.046291300
0.130603120 0.602188580 0.771549670
0.334152120 0.177277490 0.041050830
0.084350670 0.179190630 0.714238550
0.858317990 0.593099030 0.532218780
0.613473520 0.591074320 0.212373100
0.834111290 0.178305010 0.541090850
0.584395080 0.177527770 0.215923280
0.862436930 0.589717250 0.043703820
0.592733040 0.595338190 0.743241300
0.834265050 0.177302600 0.040932450
0.584189160 0.178711330 0.714548360
0.012708670 0.593584630 0.150156710
0.933331110 0.175113640 0.601319000
0.183048680 0.173710710 0.155842360
0.263106310 0.593585340 0.105567080
0.061462730 0.623721810 0.715706920
0.933268940 0.173848410 0.101128710
0.183867350 0.175608790 0.654380220
0.946561740 0.620932320 0.525014000
0.514205840 0.594139110 0.151012300
0.433407340 0.174668190 0.600991000
0.683371040 0.174024590 0.155729950
0.763429440 0.593770620 0.104250010
0.433223450 0.173908040 0.101204320
0.683571220 0.175365470 0.654483150
0.435811170 0.750594580 0.652555040
0.465719000 0.684931460 0.628238190
0.800998750 0.679130420 0.719290380
0.314636270 0.675960260 0.381868160
0.545588430 0.681171800 0.874759420
0.121344000 0.668461730 0.573945080
0.433284510 0.788476800 0.664138970
0.585390050 0.708315890 0.508859260
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)
0.84895917 0.30754831 0.06296980
0.84947936 0.38520757 0.44447716
0.09886105 0.30729215 0.19247873
0.09881295 0.38342940 0.31759509
0.85776425 0.54175647 0.43712340
0.10278055 0.53749027 0.30655199
0.84744559 0.45890861 0.06643168
0.84530615 0.22965902 0.44201797
0.09936218 0.45850078 0.19173862
0.09512354 0.22889787 0.31399686
0.32118754 0.65811070 0.52189330
0.84936447 0.30792977 0.56496921
0.84930196 0.38427663 0.93923437
0.09909026 0.30877508 0.69403216
0.09995588 0.38702834 0.81279116
0.84902552 0.53718400 0.94872220
0.09972390 0.54292814 0.82460212
0.85080572 0.46404557 0.56165128
0.84537533 0.22888696 0.94248367
0.09970847 0.46504557 0.69067786
0.09546994 0.22994895 0.81498849
0.34900824 0.30753370 0.06308409
0.34951814 0.38485751 0.44360626
0.59902753 0.30771202 0.19249081
0.60004248 0.38372152 0.31811193
0.35327045 0.54002178 0.43273127
0.60717240 0.53944343 0.30993673
0.35250727 0.45887923 0.06797588
0.34516312 0.22938773 0.44182617
0.60119328 0.45978509 0.19640186
0.59528646 0.22922857 0.31406789
0.34867802 0.30767664 0.56486572
0.35027847 0.38435729 0.93982070
0.59897372 0.30826384 0.69328601
0.59968217 0.38635062 0.81215882
0.35020907 0.53690312 0.95047825
0.59849287 0.53960982 0.82539863
0.35066573 0.46342599 0.56303640
0.34538832 0.22888385 0.94265216
0.60110054 0.46474235 0.69134101
0.59531361 0.22960889 0.81490564
0.60546589 0.65935394 0.74279503
0.35842998 0.59510132 0.51663165
0.11188350 0.58981741 0.21091062
0.33432686 0.17796472 0.54071897
0.08399896 0.17714995 0.21598919
0.36369777 0.58904706 0.04629130
0.13060312 0.60218858 0.77154967
0.33415212 0.17727749 0.04105083
0.08435067 0.17919063 0.71423855
0.85831799 0.59309903 0.53221878
0.61347352 0.59107432 0.21237310
0.83411129 0.17830501 0.54109085
0.58439508 0.17752777 0.21592328
0.86243693 0.58971725 0.04370382
0.59273304 0.59533819 0.74324130
0.83426505 0.17730260 0.04093245
0.58418916 0.17871133 0.71454836
0.01270867 0.59358463 0.15015671
0.93333111 0.17511364 0.60131900
0.18304868 0.17371071 0.15584236
0.26310631 0.59358534 0.10556708
0.06146273 0.62372181 0.71570692
0.93326894 0.17384841 0.10112871
0.18386735 0.17560879 0.65438022
0.94656174 0.62093232 0.52501400
0.51420584 0.59413911 0.15101230
0.43340734 0.17466819 0.60099100
0.68337104 0.17402459 0.15572995
0.76342944 0.59377062 0.10425001
0.43322345 0.17390804 0.10120432
0.68357122 0.17536547 0.65448315
0.43581117 0.75059458 0.65255504
0.46571900 0.68493146 0.62823819
0.80099875 0.67913042 0.71929038
0.31463627 0.67596026 0.38186816
0.54558843 0.68117180 0.87475942
0.12134400 0.66846173 0.57394508
0.43328451 0.78847680 0.66413897
0.58539005 0.70831589 0.50885926
position of ions in cartesian coordinates (Angst):
6.50565902 7.78903001 0.68242009
6.50964528 9.75584396 4.81691455
0.75758211 7.78254245 2.08594204
0.75721352 9.71080967 3.44186057
6.57313322 13.72063271 4.73721994
0.78761763 13.61258608 3.32218362
6.49406030 11.62241124 0.71993739
6.47766556 5.81639027 4.79026367
0.76142232 11.61208245 2.07792128
0.72894120 5.79711324 3.40286561
2.46129224 16.66744321 5.65589338
6.50876487 7.79869094 6.12271822
6.50828585 9.73226679 10.17872707
0.75933857 7.82009943 7.52140697
0.76597190 9.80195714 8.80842913
6.50616746 13.60482942 10.28154915
0.76419422 13.75030666 8.93642757
6.51980931 11.75251091 6.08676095
6.47819569 5.79683693 10.21394058
0.76407598 11.77783711 7.48505555
0.73159570 5.82373310 8.83224216
2.67448504 7.78865999 0.68365869
2.67839246 9.74697827 4.80747638
4.59040787 7.79317616 2.08607296
4.59818553 9.71820796 3.44746169
2.70714679 13.67669960 4.68962128
4.65282282 13.66205220 3.35886493
2.70129846 11.62166715 0.73667229
2.64501950 5.80951953 4.78818508
4.60700422 11.64460915 2.12845802
4.56173967 5.80548861 3.40363538
2.67195454 7.79228012 6.12159667
2.68421894 9.73430960 10.18508128
4.58999551 7.80715166 7.51332074
4.59542444 9.78479307 8.80157629
2.68368712 13.59771580 10.30057992
4.58631071 13.66626622 8.94505956
2.68718656 11.73681931 6.10177186
2.64674523 5.79675816 10.21576655
4.60629355 11.77015770 7.49224227
4.56194772 5.81512067 8.83134430
4.63974566 16.69892976 8.04986287
2.74668478 15.07165505 5.59887152
0.85737445 14.93783369 2.28569323
2.56198016 4.50717009 5.85991206
0.64369243 4.48653506 2.34073101
2.78705238 14.91832365 0.50167085
1.00082477 15.25114841 8.36148438
2.56064111 4.48976517 0.44487852
0.64638762 4.53821773 7.74038887
6.57737659 15.02094465 5.76779330
4.70110893 14.96966644 2.30154250
6.39187823 4.51578834 5.86394223
4.47827794 4.49610381 2.34001673
6.60894044 14.93529702 0.47362966
4.54217256 15.07765407 8.05469921
6.39305650 4.49040111 0.44359560
4.47669995 4.52607889 7.74374636
0.09738781 15.03324306 1.62728731
7.15220963 4.43496307 6.51665035
1.40272034 4.39943218 1.68890417
2.01620996 15.03326104 1.14405789
0.47099505 15.79650330 7.75630198
7.15173321 4.40291960 1.09595812
1.40899389 4.44750334 7.09168858
7.25359727 15.72585612 5.68971322
3.94041077 15.04728593 1.63655956
3.32124379 4.42368151 6.51309572
5.23674062 4.40738157 1.68768596
5.85023614 15.03795348 1.12978446
3.31983462 4.40442980 1.09677753
5.23827462 4.44134097 7.09280406
3.33966458 19.00970845 7.07190863
3.56885127 17.34671114 6.80838061
6.13813352 17.19979284 7.79513686
2.41108920 17.11950474 4.13840454
4.18089870 17.25149324 9.47999527
0.92987121 16.92959547 6.21999206
3.32030253 19.96912113 7.19744669
4.48590249 17.93894989 5.51464010
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2356
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 : 1704
total energy-change (2. order) : 0.2092155E+04 (-0.1160971E+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 = 23355.69068186
-Hartree energ DENC = -37535.77101706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98724067
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00465334
eigenvalues EBANDS = -537.83427903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.15532598 eV
energy without entropy = 2092.15997932 energy(sigma->0) = 2092.15687710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231548E+04 (-0.2144508E+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 = 23355.69068186
-Hartree energ DENC = -37535.77101706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98724067
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00639333
eigenvalues EBANDS = -2769.39358507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39293338 eV
energy without entropy = -139.39932671 energy(sigma->0) = -139.39506449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3219512E+03 (-0.3184296E+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 = 23355.69068186
-Hartree energ DENC = -37535.77101706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98724067
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00331360
eigenvalues EBANDS = -3091.33506692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.34412217 eV
energy without entropy = -461.34080857 energy(sigma->0) = -461.34301763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1322653E+02 (-0.1310939E+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 = 23355.69068186
-Hartree energ DENC = -37535.77101706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98724067
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07029825
eigenvalues EBANDS = -3104.49460916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.57064905 eV
energy without entropy = -474.50035081 energy(sigma->0) = -474.54721631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4633056E+00 (-0.4622520E+00)
number of electron 325.9999843 magnetization
augmentation part 12.0870131 magnetization
Broyden mixing:
rms(total) = 0.42300E+01 rms(broyden)= 0.42267E+01
rms(prec ) = 0.44061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -37535.77101706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98724067
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07078882
eigenvalues EBANDS = -3104.95742417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.03395463 eV
energy without entropy = -474.96316581 energy(sigma->0) = -475.01035836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2802796E+02 (-0.1690291E+02)
number of electron 325.9999846 magnetization
augmentation part 9.3679020 magnetization
Broyden mixing:
rms(total) = 0.26217E+01 rms(broyden)= 0.26200E+01
rms(prec ) = 0.26618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -37938.33875280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91616821
PAW double counting = 19875.71116623 -19206.63535354
entropy T*S EENTRO = 0.01304560
eigenvalues EBANDS = -2694.24482258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00599281 eV
energy without entropy = -447.01903842 energy(sigma->0) = -447.01034135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1193333E+01 (-0.2072013E+01)
number of electron 325.9999848 magnetization
augmentation part 8.8372023 magnetization
Broyden mixing:
rms(total) = 0.12006E+01 rms(broyden)= 0.12003E+01
rms(prec ) = 0.12347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
1.1409 1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -37985.23487931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18609068
PAW double counting = 27314.30748026 -26644.97620338
entropy T*S EENTRO = 0.00342636
eigenvalues EBANDS = -2650.67113080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81266013 eV
energy without entropy = -445.81608649 energy(sigma->0) = -445.81380225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.5780269E+00 (-0.6459841E+00)
number of electron 325.9999855 magnetization
augmentation part 9.2921667 magnetization
Broyden mixing:
rms(total) = 0.69228E+00 rms(broyden)= 0.69071E+00
rms(prec ) = 0.75152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.7200 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -37995.48083649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76171581
PAW double counting = 30885.38308395 -30215.53775888
entropy T*S EENTRO = -0.06283553
eigenvalues EBANDS = -2641.87055817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23463323 eV
energy without entropy = -445.17179770 energy(sigma->0) = -445.21368805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3007245E+00 (-0.1048479E+01)
number of electron 325.9999845 magnetization
augmentation part 9.1422312 magnetization
Broyden mixing:
rms(total) = 0.43622E+00 rms(broyden)= 0.43409E+00
rms(prec ) = 0.46595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
2.2643 0.9322 0.9322 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38029.02952763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96826970
PAW double counting = 33033.04662471 -32363.55656715
entropy T*S EENTRO = 0.00335112
eigenvalues EBANDS = -2611.54006457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53535774 eV
energy without entropy = -445.53870887 energy(sigma->0) = -445.53647478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2167775E+00 (-0.8089902E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1001453 magnetization
Broyden mixing:
rms(total) = 0.29076E+00 rms(broyden)= 0.29067E+00
rms(prec ) = 0.32399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.3643 1.0428 1.0428 0.6710 0.6710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38052.17885115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95748899
PAW double counting = 34650.16419222 -33980.76273530
entropy T*S EENTRO = 0.00330186
eigenvalues EBANDS = -2590.07453293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31858023 eV
energy without entropy = -445.32188210 energy(sigma->0) = -445.31968085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.2331786E+00 (-0.3474659E-01)
number of electron 325.9999846 magnetization
augmentation part 9.1051849 magnetization
Broyden mixing:
rms(total) = 0.19061E+00 rms(broyden)= 0.19055E+00
rms(prec ) = 0.21841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.4568 1.1550 1.1550 0.7903 0.7903 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38055.63341195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16636981
PAW double counting = 34689.33385759 -34019.78050301
entropy T*S EENTRO = 0.01628859
eigenvalues EBANDS = -2586.76055875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08540166 eV
energy without entropy = -445.10169025 energy(sigma->0) = -445.09083119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.7836086E-01 (-0.2332603E-01)
number of electron 325.9999849 magnetization
augmentation part 9.1849381 magnetization
Broyden mixing:
rms(total) = 0.84119E-01 rms(broyden)= 0.82644E-01
rms(prec ) = 0.88927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.4887 1.3510 0.9647 0.9647 0.7244 0.7244 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38058.05425320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21387950
PAW double counting = 34648.74899949 -33979.08092695
entropy T*S EENTRO = -0.02911098
eigenvalues EBANDS = -2584.37818473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00704080 eV
energy without entropy = -444.97792982 energy(sigma->0) = -444.99733714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9034211E-02 (-0.6079055E-02)
number of electron 325.9999848 magnetization
augmentation part 9.1646622 magnetization
Broyden mixing:
rms(total) = 0.53842E-01 rms(broyden)= 0.53658E-01
rms(prec ) = 0.61748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.4759 1.4175 0.9649 0.8980 0.8980 0.8449 0.8449 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38060.27675526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37594213
PAW double counting = 34681.28508862 -34011.63001031
entropy T*S EENTRO = -0.01869650
eigenvalues EBANDS = -2582.32419977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01607501 eV
energy without entropy = -444.99737851 energy(sigma->0) = -445.00984285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2095611E-02 (-0.7471693E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1784414 magnetization
Broyden mixing:
rms(total) = 0.33135E-01 rms(broyden)= 0.32897E-01
rms(prec ) = 0.35527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.8574 2.4250 1.0866 1.0866 0.8005 0.8005 0.8488 0.8488 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38061.66266129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41778566
PAW double counting = 34685.36788120 -34015.71961117
entropy T*S EENTRO = -0.02715532
eigenvalues EBANDS = -2580.96277455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01397940 eV
energy without entropy = -444.98682408 energy(sigma->0) = -445.00492763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4245981E-02 (-0.1569995E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1695751 magnetization
Broyden mixing:
rms(total) = 0.20805E-01 rms(broyden)= 0.20768E-01
rms(prec ) = 0.22366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.8629 2.4502 0.9312 0.9312 1.0569 1.0569 0.7596 0.7596 0.8016 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.47693810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60381690
PAW double counting = 34699.40608599 -34029.76381133
entropy T*S EENTRO = -0.02671878
eigenvalues EBANDS = -2577.33321613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01822538 eV
energy without entropy = -444.99150660 energy(sigma->0) = -445.00931912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5263471E-03 (-0.3478583E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1760507 magnetization
Broyden mixing:
rms(total) = 0.13049E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.14452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.8249 2.4982 1.1172 1.1172 1.0324 1.0324 0.8954 0.7622 0.7622 0.4753
0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.32609700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58775413
PAW double counting = 34673.04223511 -34003.38270340
entropy T*S EENTRO = -0.02645615
eigenvalues EBANDS = -2577.48604048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01875173 eV
energy without entropy = -444.99229558 energy(sigma->0) = -445.00993301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9664103E-03 (-0.1345884E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1790526 magnetization
Broyden mixing:
rms(total) = 0.14555E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.16814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.8063 2.4187 1.1454 1.1454 1.0100 1.0100 0.7875 0.7122 0.7122 0.7187
0.7187 0.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.34610966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57886234
PAW double counting = 34653.00355083 -33983.34007546
entropy T*S EENTRO = -0.02714945
eigenvalues EBANDS = -2577.46135281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01971814 eV
energy without entropy = -444.99256869 energy(sigma->0) = -445.01066832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2387643E-03 (-0.2122825E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1788759 magnetization
Broyden mixing:
rms(total) = 0.12221E-01 rms(broyden)= 0.12221E-01
rms(prec ) = 0.14303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.6664 2.3573 1.5888 1.5888 0.9753 0.9753 1.0335 0.9299 0.9299 0.7633
0.7633 0.4654 0.5628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.33044039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57915149
PAW double counting = 34654.93210403 -33985.27055319
entropy T*S EENTRO = -0.02700407
eigenvalues EBANDS = -2577.47577083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01995690 eV
energy without entropy = -444.99295283 energy(sigma->0) = -445.01095555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2372066E-02 (-0.5721381E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1716887 magnetization
Broyden mixing:
rms(total) = 0.97417E-02 rms(broyden)= 0.95873E-02
rms(prec ) = 0.11353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
3.2385 2.6322 2.0620 1.1361 1.1361 0.8661 0.8661 0.9840 0.9840 0.7393
0.7393 0.8010 0.4642 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.64698531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59561485
PAW double counting = 34653.11142046 -33983.45981811
entropy T*S EENTRO = -0.02501888
eigenvalues EBANDS = -2577.17009804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02232897 eV
energy without entropy = -444.99731009 energy(sigma->0) = -445.01398934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1187206E-02 (-0.4786568E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1720435 magnetization
Broyden mixing:
rms(total) = 0.56831E-02 rms(broyden)= 0.56798E-02
rms(prec ) = 0.63821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
3.4279 2.5538 1.8538 1.2976 1.2976 0.9933 0.9933 0.7608 0.7608 0.8999
0.8999 0.8555 0.8555 0.4646 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.96262412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60592106
PAW double counting = 34652.18121903 -33982.53337261
entropy T*S EENTRO = -0.02574174
eigenvalues EBANDS = -2576.86147387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02351618 eV
energy without entropy = -444.99777444 energy(sigma->0) = -445.01493560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5024206E-03 (-0.2235370E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1748636 magnetization
Broyden mixing:
rms(total) = 0.31161E-02 rms(broyden)= 0.30530E-02
rms(prec ) = 0.38607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
4.0111 2.6918 2.2930 1.2739 1.2739 1.0146 1.0146 1.1403 1.1403 0.9216
0.7580 0.7580 0.8422 0.8422 0.4645 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38066.01135557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60689800
PAW double counting = 34651.33402389 -33981.68226942
entropy T*S EENTRO = -0.02643451
eigenvalues EBANDS = -2576.81743705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02401860 eV
energy without entropy = -444.99758408 energy(sigma->0) = -445.01520709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8025234E-03 (-0.1988194E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1753423 magnetization
Broyden mixing:
rms(total) = 0.31592E-02 rms(broyden)= 0.31577E-02
rms(prec ) = 0.36273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
4.1152 2.7243 2.4504 1.3663 1.3663 0.9975 0.9975 1.0792 1.0792 0.9319
0.9319 0.7554 0.7554 0.8559 0.8559 0.4645 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.97270743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60826518
PAW double counting = 34653.67797939 -33984.02601944
entropy T*S EENTRO = -0.02636485
eigenvalues EBANDS = -2576.85853004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02482112 eV
energy without entropy = -444.99845627 energy(sigma->0) = -445.01603284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2057294E-03 (-0.2961263E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1748492 magnetization
Broyden mixing:
rms(total) = 0.22579E-02 rms(broyden)= 0.22570E-02
rms(prec ) = 0.26019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
4.8705 2.9640 2.5355 1.4034 1.4034 1.0436 1.0436 1.2462 0.9685 0.9685
0.9951 0.9951 0.7525 0.7525 0.8334 0.8334 0.4645 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.91029897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60788832
PAW double counting = 34656.28499957 -33986.63397653
entropy T*S EENTRO = -0.02629273
eigenvalues EBANDS = -2576.91990258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02502685 eV
energy without entropy = -444.99873412 energy(sigma->0) = -445.01626261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1655818E-03 (-0.4398492E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1741953 magnetization
Broyden mixing:
rms(total) = 0.96980E-03 rms(broyden)= 0.94122E-03
rms(prec ) = 0.10509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
6.1692 2.9724 2.5275 1.6701 1.6701 1.0426 1.0426 1.2224 1.2224 0.9879
0.9879 0.7546 0.7546 0.8706 0.8706 0.4645 0.7850 0.7850 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.79557966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60660709
PAW double counting = 34657.85414910 -33988.20331978
entropy T*S EENTRO = -0.02602458
eigenvalues EBANDS = -2577.03358066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02519243 eV
energy without entropy = -444.99916785 energy(sigma->0) = -445.01651757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.5142347E-04 (-0.1507970E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1741702 magnetization
Broyden mixing:
rms(total) = 0.63544E-03 rms(broyden)= 0.63520E-03
rms(prec ) = 0.68570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
6.5483 2.8210 2.6335 1.7549 1.7549 1.3167 1.3167 1.0530 1.0530 1.0082
1.0082 0.7545 0.7545 0.4645 0.8338 0.8338 0.9543 0.8654 0.8654 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.74916360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60648149
PAW double counting = 34657.16272931 -33987.51180998
entropy T*S EENTRO = -0.02607661
eigenvalues EBANDS = -2577.07996053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02524386 eV
energy without entropy = -444.99916724 energy(sigma->0) = -445.01655165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2556313E-04 (-0.3599239E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1743001 magnetization
Broyden mixing:
rms(total) = 0.29875E-03 rms(broyden)= 0.29796E-03
rms(prec ) = 0.34474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
7.1163 3.1443 2.6124 2.4014 1.4054 1.4054 1.0595 1.0595 1.1634 1.1634
1.0417 1.0417 1.0218 0.7543 0.7543 0.8666 0.8666 0.8183 0.8183 0.4645
0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.67904758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60546745
PAW double counting = 34656.37399184 -33986.72212955
entropy T*S EENTRO = -0.02610099
eigenvalues EBANDS = -2577.15000665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02526942 eV
energy without entropy = -444.99916843 energy(sigma->0) = -445.01656909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1938056E-04 (-0.2401485E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1741619 magnetization
Broyden mixing:
rms(total) = 0.33428E-03 rms(broyden)= 0.33248E-03
rms(prec ) = 0.38819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
7.2764 3.2075 2.5963 2.2919 1.6261 1.6261 1.0553 1.0553 1.2643 1.2643
1.0467 1.0467 0.4645 0.7546 0.7546 0.8553 0.8553 0.9050 0.9050 0.8986
0.7808 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.60493241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60432069
PAW double counting = 34655.77171560 -33986.11916313
entropy T*S EENTRO = -0.02605294
eigenvalues EBANDS = -2577.22373268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02528880 eV
energy without entropy = -444.99923586 energy(sigma->0) = -445.01660449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7231236E-05 (-0.9221765E-07)
number of electron 325.9999849 magnetization
augmentation part 9.1741619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23355.69068186
-Hartree energ DENC = -38065.57795263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60378372
PAW double counting = 34655.58960110 -33985.93691581
entropy T*S EENTRO = -0.02609924
eigenvalues EBANDS = -2577.25026924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02529603 eV
energy without entropy = -444.99919679 energy(sigma->0) = -445.01659628
--------------------------------------------------------------------------------------------------------
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 -89.4345 2 -89.4681 3 -89.4354 4 -89.4529 5 -89.6892
6 -89.6525 7 -89.3285 8 -89.7932 9 -89.3375 10 -89.7862
11 -91.4776 12 -89.4112 13 -89.4498 14 -89.4268 15 -89.5125
16 -89.5991 17 -89.6507 18 -89.4237 19 -89.7799 20 -89.4463
21 -89.7910 22 -89.4326 23 -89.4953 24 -89.4354 25 -89.4392
26 -89.8296 27 -89.6367 28 -89.2924 29 -89.7975 30 -89.3263
31 -89.7879 32 -89.4193 33 -89.4525 34 -89.4183 35 -89.4949
36 -89.5457 37 -89.8211 38 -89.4728 39 -89.7797 40 -89.4852
41 -89.7910 42 -91.2665 43 -76.7675 44 -76.5200 45 -76.5977
46 -76.5980 47 -76.4261 48 -76.5036 49 -76.5977 50 -76.6001
51 -76.4838 52 -76.4664 53 -76.5911 54 -76.5970 55 -76.5167
56 -76.7823 57 -76.5985 58 -76.5930 59 -39.7340 60 -39.9054
61 -39.9352 62 -39.6553 63 -40.5269 64 -39.9325 65 -39.9101
66 -40.4883 67 -39.6204 68 -39.9152 69 -39.9325 70 -39.7419
71 -39.9346 72 -39.9031 73 -38.8537 74 -70.4677 75 -81.3680
76 -81.3031 77 -81.1249 78 -81.8344 79 -78.6869 80 -80.6504
E-fermi : -0.3077 XC(G=0): -5.5323 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0106 2.00000
2 -25.6734 2.00000
3 -25.4167 2.00000
4 -25.1354 2.00000
5 -24.0176 2.00000
6 -23.0088 2.00000
7 -21.3337 2.00000
8 -21.2971 2.00000
9 -21.2902 2.00000
10 -20.8988 2.00000
11 -20.8239 2.00000
12 -20.8027 2.00000
13 -20.8014 2.00000
14 -20.8001 2.00000
15 -20.7961 2.00000
16 -20.7796 2.00000
17 -20.7510 2.00000
18 -20.7120 2.00000
19 -20.7051 2.00000
20 -20.3624 2.00000
21 -20.3023 2.00000
22 -20.1495 2.00000
23 -16.4289 2.00000
24 -11.9777 2.00000
25 -11.3431 2.00000
26 -11.0632 2.00000
27 -10.9062 2.00000
28 -10.8141 2.00000
29 -10.6568 2.00000
30 -10.4395 2.00000
31 -10.3761 2.00000
32 -10.3055 2.00000
33 -10.2112 2.00000
34 -9.9916 2.00000
35 -9.9799 2.00000
36 -9.8684 2.00000
37 -9.8631 2.00000
38 -9.8036 2.00000
39 -9.7127 2.00000
40 -9.7015 2.00000
41 -9.5252 2.00000
42 -9.3892 2.00000
43 -9.3175 2.00000
44 -9.2823 2.00000
45 -9.2530 2.00000
46 -9.1746 2.00000
47 -9.0686 2.00000
48 -8.8332 2.00000
49 -8.7752 2.00000
50 -8.7288 2.00000
51 -8.7098 2.00000
52 -8.4259 2.00000
53 -8.4152 2.00000
54 -8.2478 2.00000
55 -8.2124 2.00000
56 -8.0814 2.00000
57 -7.9149 2.00000
58 -7.8827 2.00000
59 -7.6861 2.00000
60 -7.6189 2.00000
61 -7.5982 2.00000
62 -7.4823 2.00000
63 -7.4423 2.00000
64 -7.3491 2.00000
65 -7.3326 2.00000
66 -7.2549 2.00000
67 -7.2423 2.00000
68 -7.0745 2.00000
69 -6.8539 2.00000
70 -6.7760 2.00000
71 -6.7258 2.00000
72 -6.6739 2.00000
73 -6.6269 2.00000
74 -6.5183 2.00000
75 -6.5017 2.00000
76 -6.4326 2.00000
77 -6.4060 2.00000
78 -6.3641 2.00000
79 -6.3323 2.00000
80 -6.3171 2.00000
81 -6.1510 2.00000
82 -6.1250 2.00000
83 -6.0448 2.00000
84 -5.9591 2.00000
85 -5.8858 2.00000
86 -5.8113 2.00000
87 -5.7651 2.00000
88 -5.6128 2.00000
89 -5.4950 2.00000
90 -5.4615 2.00000
91 -5.4470 2.00000
92 -5.3705 2.00000
93 -5.3230 2.00000
94 -5.2925 2.00000
95 -5.1983 2.00000
96 -5.1209 2.00000
97 -5.0917 2.00000
98 -4.9242 2.00000
99 -4.8837 2.00000
100 -4.7224 2.00000
101 -4.7004 2.00000
102 -4.6736 2.00000
103 -4.6563 2.00000
104 -4.6219 2.00000
105 -4.6149 2.00000
106 -4.5319 2.00000
107 -4.4879 2.00000
108 -4.4006 2.00000
109 -4.3574 2.00000
110 -4.3325 2.00000
111 -4.2797 2.00000
112 -4.2710 2.00000
113 -4.2499 2.00000
114 -4.1938 2.00000
115 -4.1668 2.00000
116 -4.1315 2.00000
117 -4.0741 2.00000
118 -4.0603 2.00000
119 -4.0087 2.00000
120 -3.9392 2.00000
121 -3.8942 2.00000
122 -3.8304 2.00000
123 -3.7719 2.00000
124 -3.7110 2.00000
125 -3.7026 2.00000
126 -3.4869 2.00000
127 -3.4022 2.00000
128 -3.3509 2.00000
129 -3.3500 2.00000
130 -3.3068 2.00000
131 -3.2116 2.00000
132 -3.1694 2.00000
133 -3.1373 2.00000
134 -3.0972 2.00000
135 -3.0890 2.00000
136 -2.8876 2.00000
137 -2.8626 2.00000
138 -2.8076 2.00000
139 -2.7810 2.00000
140 -2.5936 2.00000
141 -2.3112 2.00000
142 -2.3035 2.00000
143 -2.2002 2.00000
144 -2.0873 2.00000
145 -1.9775 2.00000
146 -1.9689 2.00000
147 -1.9277 2.00000
148 -1.9146 2.00000
149 -1.8786 2.00000
150 -1.8584 2.00000
151 -1.8257 2.00000
152 -1.8028 2.00000
153 -1.7634 2.00000
154 -1.7475 2.00000
155 -1.5820 2.00000
156 -1.5582 2.00000
157 -1.4878 2.00000
158 -1.4042 2.00000
159 -1.2881 2.00000
160 -1.0677 2.00000
161 -0.9164 2.00015
162 -0.6243 2.04771
163 -0.3071 0.99468
164 -0.1994 0.21577
165 0.6864 -0.00000
166 1.0105 -0.00000
167 1.0174 -0.00000
168 1.0589 -0.00000
169 1.0761 -0.00000
170 1.0809 -0.00000
171 1.2434 -0.00000
172 1.2727 -0.00000
173 1.2991 -0.00000
174 1.3659 -0.00000
175 1.3949 -0.00000
176 1.5655 -0.00000
177 1.5924 -0.00000
178 1.7521 -0.00000
179 1.8659 -0.00000
180 1.9291 -0.00000
181 2.0594 -0.00000
182 2.0684 -0.00000
183 2.4310 -0.00000
184 2.4369 -0.00000
185 2.5238 -0.00000
186 2.5585 -0.00000
187 2.6228 -0.00000
188 2.6311 -0.00000
189 2.7456 -0.00000
190 2.7939 -0.00000
191 2.8208 -0.00000
192 2.8499 -0.00000
193 2.8679 -0.00000
194 2.8896 -0.00000
195 2.9261 -0.00000
196 3.1768 -0.00000
197 3.1937 -0.00000
198 3.2445 -0.00000
199 3.3495 -0.00000
200 3.4303 -0.00000
201 3.4959 -0.00000
202 3.5411 -0.00000
203 3.5828 -0.00000
204 3.5951 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.0087 2.00000
2 -25.6745 2.00000
3 -25.4156 2.00000
4 -25.1349 2.00000
5 -24.0171 2.00000
6 -23.0078 2.00000
7 -21.1770 2.00000
8 -21.1744 2.00000
9 -21.1506 2.00000
10 -21.1436 2.00000
11 -21.1412 2.00000
12 -21.0951 2.00000
13 -20.8828 2.00000
14 -20.8448 2.00000
15 -20.7797 2.00000
16 -20.7428 2.00000
17 -20.4834 2.00000
18 -20.4807 2.00000
19 -20.4445 2.00000
20 -20.4409 2.00000
21 -20.3402 2.00000
22 -20.2779 2.00000
23 -16.4276 2.00000
24 -11.4594 2.00000
25 -11.4429 2.00000
26 -10.9709 2.00000
27 -10.9069 2.00000
28 -10.8488 2.00000
29 -10.5923 2.00000
30 -10.4893 2.00000
31 -10.4662 2.00000
32 -10.4402 2.00000
33 -10.3606 2.00000
34 -10.2925 2.00000
35 -10.2257 2.00000
36 -10.0893 2.00000
37 -9.9601 2.00000
38 -9.9290 2.00000
39 -9.9244 2.00000
40 -9.7238 2.00000
41 -9.5254 2.00000
42 -9.4464 2.00000
43 -9.2986 2.00000
44 -9.2716 2.00000
45 -9.1772 2.00000
46 -9.1026 2.00000
47 -9.0902 2.00000
48 -9.0091 2.00000
49 -9.0057 2.00000
50 -8.8255 2.00000
51 -8.5137 2.00000
52 -8.3221 2.00000
53 -8.2339 2.00000
54 -8.0917 2.00000
55 -8.0766 2.00000
56 -8.0558 2.00000
57 -8.0051 2.00000
58 -7.9575 2.00000
59 -7.7681 2.00000
60 -7.6736 2.00000
61 -7.5860 2.00000
62 -7.5204 2.00000
63 -7.2787 2.00000
64 -7.2161 2.00000
65 -7.1435 2.00000
66 -7.1330 2.00000
67 -7.0751 2.00000
68 -7.0591 2.00000
69 -7.0307 2.00000
70 -6.8435 2.00000
71 -6.5790 2.00000
72 -6.4795 2.00000
73 -6.4422 2.00000
74 -6.3586 2.00000
75 -6.3295 2.00000
76 -6.3042 2.00000
77 -6.2311 2.00000
78 -6.1766 2.00000
79 -6.0816 2.00000
80 -5.9783 2.00000
81 -5.9243 2.00000
82 -5.8192 2.00000
83 -5.6976 2.00000
84 -5.6689 2.00000
85 -5.6161 2.00000
86 -5.5549 2.00000
87 -5.5368 2.00000
88 -5.4996 2.00000
89 -5.4897 2.00000
90 -5.3792 2.00000
91 -5.2987 2.00000
92 -5.2348 2.00000
93 -5.1844 2.00000
94 -5.1029 2.00000
95 -5.0721 2.00000
96 -5.0617 2.00000
97 -4.9983 2.00000
98 -4.9912 2.00000
99 -4.9142 2.00000
100 -4.8584 2.00000
101 -4.8467 2.00000
102 -4.8168 2.00000
103 -4.7156 2.00000
104 -4.6882 2.00000
105 -4.6473 2.00000
106 -4.6185 2.00000
107 -4.5740 2.00000
108 -4.5277 2.00000
109 -4.5069 2.00000
110 -4.4277 2.00000
111 -4.3622 2.00000
112 -4.3438 2.00000
113 -4.3070 2.00000
114 -4.2461 2.00000
115 -4.1790 2.00000
116 -4.1191 2.00000
117 -4.0991 2.00000
118 -4.0281 2.00000
119 -3.9879 2.00000
120 -3.9589 2.00000
121 -3.9358 2.00000
122 -3.9234 2.00000
123 -3.7950 2.00000
124 -3.7511 2.00000
125 -3.6072 2.00000
126 -3.6042 2.00000
127 -3.5869 2.00000
128 -3.5633 2.00000
129 -3.4759 2.00000
130 -3.4485 2.00000
131 -3.3346 2.00000
132 -3.2938 2.00000
133 -3.1283 2.00000
134 -3.0983 2.00000
135 -3.0148 2.00000
136 -2.9965 2.00000
137 -2.9169 2.00000
138 -2.8888 2.00000
139 -2.8759 2.00000
140 -2.8548 2.00000
141 -2.7374 2.00000
142 -2.7241 2.00000
143 -2.7081 2.00000
144 -2.6729 2.00000
145 -2.6055 2.00000
146 -2.5732 2.00000
147 -2.5207 2.00000
148 -2.3520 2.00000
149 -2.3155 2.00000
150 -1.9572 2.00000
151 -1.9477 2.00000
152 -1.8579 2.00000
153 -1.8497 2.00000
154 -1.8259 2.00000
155 -1.8098 2.00000
156 -1.6608 2.00000
157 -1.6523 2.00000
158 -1.5819 2.00000
159 -1.5632 2.00000
160 -1.5158 2.00000
161 -1.4972 2.00000
162 -1.3688 2.00000
163 -1.3517 2.00000
164 -0.2063 0.25239
165 0.7374 -0.00000
166 0.7584 -0.00000
167 1.2196 -0.00000
168 1.2353 -0.00000
169 1.8639 -0.00000
170 1.9111 -0.00000
171 1.9620 -0.00000
172 1.9753 -0.00000
173 1.9909 -0.00000
174 2.0348 -0.00000
175 2.1602 -0.00000
176 2.1645 -0.00000
177 2.3536 -0.00000
178 2.3759 -0.00000
179 2.5263 -0.00000
180 2.5476 -0.00000
181 2.6188 -0.00000
182 2.6274 -0.00000
183 2.7333 -0.00000
184 2.7453 -0.00000
185 2.7582 -0.00000
186 2.7694 -0.00000
187 2.7741 -0.00000
188 2.7779 -0.00000
189 2.9604 -0.00000
190 2.9632 -0.00000
191 2.9994 -0.00000
192 3.0217 -0.00000
193 3.1762 -0.00000
194 3.2065 -0.00000
195 3.7006 -0.00000
196 3.7130 -0.00000
197 3.7513 -0.00000
198 3.7662 -0.00000
199 3.8169 -0.00000
200 3.8334 -0.00000
201 3.8715 -0.00000
202 3.8800 -0.00000
203 3.9480 -0.00000
204 3.9846 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.0100 2.00000
2 -25.6729 2.00000
3 -25.4164 2.00000
4 -25.1350 2.00000
5 -24.0172 2.00000
6 -23.0083 2.00000
7 -21.3174 2.00000
8 -21.3074 2.00000
9 -21.2963 2.00000
10 -20.9033 2.00000
11 -20.8233 2.00000
12 -20.8018 2.00000
13 -20.8012 2.00000
14 -20.8007 2.00000
15 -20.7963 2.00000
16 -20.7793 2.00000
17 -20.7467 2.00000
18 -20.7120 2.00000
19 -20.7049 2.00000
20 -20.3394 2.00000
21 -20.3236 2.00000
22 -20.1499 2.00000
23 -16.4287 2.00000
24 -11.7332 2.00000
25 -11.6982 2.00000
26 -11.1626 2.00000
27 -11.1123 2.00000
28 -10.7667 2.00000
29 -10.5110 2.00000
30 -10.3944 2.00000
31 -10.3097 2.00000
32 -9.9911 2.00000
33 -9.9550 2.00000
34 -9.9400 2.00000
35 -9.8640 2.00000
36 -9.8618 2.00000
37 -9.8184 2.00000
38 -9.7517 2.00000
39 -9.7158 2.00000
40 -9.7125 2.00000
41 -9.7061 2.00000
42 -9.5177 2.00000
43 -9.4019 2.00000
44 -9.3146 2.00000
45 -9.2889 2.00000
46 -9.2373 2.00000
47 -9.1519 2.00000
48 -8.9331 2.00000
49 -8.9038 2.00000
50 -8.8716 2.00000
51 -8.7185 2.00000
52 -8.4216 2.00000
53 -8.4042 2.00000
54 -8.2834 2.00000
55 -8.2492 2.00000
56 -8.0088 2.00000
57 -7.8862 2.00000
58 -7.8804 2.00000
59 -7.8625 2.00000
60 -7.7906 2.00000
61 -7.6010 2.00000
62 -7.5672 2.00000
63 -7.4028 2.00000
64 -7.3568 2.00000
65 -7.2694 2.00000
66 -7.1529 2.00000
67 -7.0509 2.00000
68 -6.8614 2.00000
69 -6.7505 2.00000
70 -6.6665 2.00000
71 -6.6374 2.00000
72 -6.5549 2.00000
73 -6.4638 2.00000
74 -6.4598 2.00000
75 -6.4516 2.00000
76 -6.4428 2.00000
77 -6.4261 2.00000
78 -6.3590 2.00000
79 -6.2919 2.00000
80 -6.2514 2.00000
81 -6.2034 2.00000
82 -6.1309 2.00000
83 -6.0686 2.00000
84 -5.9657 2.00000
85 -5.8599 2.00000
86 -5.8200 2.00000
87 -5.7477 2.00000
88 -5.7286 2.00000
89 -5.6474 2.00000
90 -5.5182 2.00000
91 -5.4834 2.00000
92 -5.3736 2.00000
93 -5.2921 2.00000
94 -5.1620 2.00000
95 -5.0735 2.00000
96 -5.0549 2.00000
97 -5.0415 2.00000
98 -5.0345 2.00000
99 -5.0151 2.00000
100 -4.9882 2.00000
101 -4.9397 2.00000
102 -4.8635 2.00000
103 -4.7502 2.00000
104 -4.6827 2.00000
105 -4.6729 2.00000
106 -4.6242 2.00000
107 -4.6002 2.00000
108 -4.4747 2.00000
109 -4.4134 2.00000
110 -4.4104 2.00000
111 -4.3224 2.00000
112 -4.2618 2.00000
113 -4.2146 2.00000
114 -4.1775 2.00000
115 -4.1677 2.00000
116 -4.1466 2.00000
117 -4.1031 2.00000
118 -4.0410 2.00000
119 -4.0231 2.00000
120 -4.0196 2.00000
121 -3.9671 2.00000
122 -3.9241 2.00000
123 -3.7763 2.00000
124 -3.6781 2.00000
125 -3.2730 2.00000
126 -3.2476 2.00000
127 -3.2196 2.00000
128 -3.2052 2.00000
129 -3.1085 2.00000
130 -3.0942 2.00000
131 -3.0554 2.00000
132 -3.0472 2.00000
133 -3.0437 2.00000
134 -3.0243 2.00000
135 -2.8862 2.00000
136 -2.8624 2.00000
137 -2.8075 2.00000
138 -2.7832 2.00000
139 -2.6196 2.00000
140 -2.5879 2.00000
141 -2.5542 2.00000
142 -2.5011 2.00000
143 -2.3942 2.00000
144 -2.3478 2.00000
145 -2.3264 2.00000
146 -2.3049 2.00000
147 -2.2808 2.00000
148 -1.9110 2.00000
149 -1.8712 2.00000
150 -1.8514 2.00000
151 -1.8400 2.00000
152 -1.7424 2.00000
153 -1.7153 2.00000
154 -1.5935 2.00000
155 -1.5856 2.00000
156 -1.3321 2.00000
157 -1.2784 2.00000
158 -1.2176 2.00000
159 -1.2094 2.00000
160 -0.8661 2.00057
161 -0.8583 2.00069
162 -0.7674 2.00543
163 -0.7093 2.01558
164 -0.1992 0.21510
165 0.7043 -0.00000
166 0.7829 -0.00000
167 1.3278 -0.00000
168 1.3369 -0.00000
169 1.3774 -0.00000
170 1.3840 -0.00000
171 1.4025 -0.00000
172 1.4447 -0.00000
173 1.4537 -0.00000
174 1.4680 -0.00000
175 1.4972 -0.00000
176 1.5206 -0.00000
177 1.5323 -0.00000
178 1.5824 -0.00000
179 1.8480 -0.00000
180 1.8696 -0.00000
181 2.0112 -0.00000
182 2.0635 -0.00000
183 2.1076 -0.00000
184 2.1614 -0.00000
185 2.2052 -0.00000
186 2.2387 -0.00000
187 2.3211 -0.00000
188 2.3526 -0.00000
189 2.4509 -0.00000
190 2.4873 -0.00000
191 2.6944 -0.00000
192 2.7987 -0.00000
193 2.8211 -0.00000
194 2.8453 -0.00000
195 2.8833 -0.00000
196 2.9122 -0.00000
197 2.9549 -0.00000
198 2.9670 -0.00000
199 3.2848 -0.00000
200 3.3613 -0.00000
201 3.4766 -0.00000
202 3.5052 -0.00000
203 3.5307 -0.00000
204 3.5571 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.0088 2.00000
2 -25.6750 2.00000
3 -25.4159 2.00000
4 -25.1348 2.00000
5 -24.0173 2.00000
6 -23.0081 2.00000
7 -21.1650 2.00000
8 -21.1613 2.00000
9 -21.1574 2.00000
10 -21.1553 2.00000
11 -21.1505 2.00000
12 -21.0945 2.00000
13 -20.8874 2.00000
14 -20.8478 2.00000
15 -20.7759 2.00000
16 -20.7400 2.00000
17 -20.4685 2.00000
18 -20.4666 2.00000
19 -20.4583 2.00000
20 -20.4537 2.00000
21 -20.3404 2.00000
22 -20.2781 2.00000
23 -16.4276 2.00000
24 -11.2476 2.00000
25 -11.2236 2.00000
26 -11.2112 2.00000
27 -11.1810 2.00000
28 -10.9150 2.00000
29 -10.7643 2.00000
30 -10.7011 2.00000
31 -10.6588 2.00000
32 -10.4918 2.00000
33 -10.2154 2.00000
34 -10.2048 2.00000
35 -10.1021 2.00000
36 -9.9372 2.00000
37 -9.7058 2.00000
38 -9.5402 2.00000
39 -9.5026 2.00000
40 -9.4796 2.00000
41 -9.4674 2.00000
42 -9.4504 2.00000
43 -9.4282 2.00000
44 -9.3240 2.00000
45 -9.2848 2.00000
46 -9.2020 2.00000
47 -9.1086 2.00000
48 -9.0365 2.00000
49 -9.0039 2.00000
50 -8.9829 2.00000
51 -8.9746 2.00000
52 -8.8197 2.00000
53 -8.4353 2.00000
54 -8.0714 2.00000
55 -7.8999 2.00000
56 -7.8482 2.00000
57 -7.8383 2.00000
58 -7.8323 2.00000
59 -7.8239 2.00000
60 -7.7974 2.00000
61 -7.7273 2.00000
62 -7.5996 2.00000
63 -7.5129 2.00000
64 -7.4691 2.00000
65 -7.1523 2.00000
66 -6.8813 2.00000
67 -6.7492 2.00000
68 -6.6811 2.00000
69 -6.6478 2.00000
70 -6.5882 2.00000
71 -6.5357 2.00000
72 -6.4780 2.00000
73 -6.4634 2.00000
74 -6.4504 2.00000
75 -6.3543 2.00000
76 -6.3362 2.00000
77 -6.2554 2.00000
78 -6.1779 2.00000
79 -6.1464 2.00000
80 -6.0949 2.00000
81 -6.0370 2.00000
82 -5.9959 2.00000
83 -5.9006 2.00000
84 -5.8054 2.00000
85 -5.7264 2.00000
86 -5.6716 2.00000
87 -5.6502 2.00000
88 -5.5136 2.00000
89 -5.4402 2.00000
90 -5.3708 2.00000
91 -5.3417 2.00000
92 -5.2027 2.00000
93 -5.1946 2.00000
94 -5.1197 2.00000
95 -5.0770 2.00000
96 -5.0185 2.00000
97 -4.9286 2.00000
98 -4.8850 2.00000
99 -4.8522 2.00000
100 -4.8158 2.00000
101 -4.7808 2.00000
102 -4.7653 2.00000
103 -4.7497 2.00000
104 -4.7463 2.00000
105 -4.7242 2.00000
106 -4.7111 2.00000
107 -4.6705 2.00000
108 -4.5986 2.00000
109 -4.5673 2.00000
110 -4.3972 2.00000
111 -4.3409 2.00000
112 -4.1850 2.00000
113 -4.0357 2.00000
114 -4.0184 2.00000
115 -3.9690 2.00000
116 -3.9637 2.00000
117 -3.9543 2.00000
118 -3.9423 2.00000
119 -3.9004 2.00000
120 -3.8395 2.00000
121 -3.7344 2.00000
122 -3.7246 2.00000
123 -3.7106 2.00000
124 -3.6890 2.00000
125 -3.6700 2.00000
126 -3.6541 2.00000
127 -3.6258 2.00000
128 -3.6179 2.00000
129 -3.5144 2.00000
130 -3.4794 2.00000
131 -3.4512 2.00000
132 -3.4345 2.00000
133 -3.2860 2.00000
134 -3.2616 2.00000
135 -3.2362 2.00000
136 -3.2285 2.00000
137 -3.0013 2.00000
138 -2.9470 2.00000
139 -2.9172 2.00000
140 -2.8852 2.00000
141 -2.8713 2.00000
142 -2.8498 2.00000
143 -2.5897 2.00000
144 -2.5688 2.00000
145 -2.5628 2.00000
146 -2.5089 2.00000
147 -2.4946 2.00000
148 -2.1846 2.00000
149 -2.1576 2.00000
150 -2.1088 2.00000
151 -2.0883 2.00000
152 -2.0826 2.00000
153 -2.0626 2.00000
154 -2.0443 2.00000
155 -2.0348 2.00000
156 -1.5897 2.00000
157 -1.5602 2.00000
158 -1.4804 2.00000
159 -1.4699 2.00000
160 -1.3907 2.00000
161 -1.3632 2.00000
162 -1.3489 2.00000
163 -1.3206 2.00000
164 -0.2062 0.25194
165 1.5220 -0.00000
166 1.5311 -0.00000
167 1.5456 -0.00000
168 1.5508 -0.00000
169 1.5723 -0.00000
170 1.5847 -0.00000
171 1.6155 -0.00000
172 1.6344 -0.00000
173 1.6875 -0.00000
174 1.6892 -0.00000
175 1.7579 -0.00000
176 1.7624 -0.00000
177 2.1162 -0.00000
178 2.1419 -0.00000
179 2.1507 -0.00000
180 2.1632 -0.00000
181 2.4892 -0.00000
182 2.4978 -0.00000
183 2.5123 -0.00000
184 2.5287 -0.00000
185 2.9980 -0.00000
186 3.0247 -0.00000
187 3.0457 -0.00000
188 3.0679 -0.00000
189 3.1027 -0.00000
190 3.1393 -0.00000
191 3.1734 -0.00000
192 3.2584 -0.00000
193 3.5040 -0.00000
194 3.5182 -0.00000
195 3.5293 -0.00000
196 3.5395 -0.00000
197 3.6456 -0.00000
198 3.6661 -0.00000
199 3.6921 -0.00000
200 3.7254 -0.00000
201 4.0986 -0.00000
202 4.1265 -0.00000
203 4.1644 -0.00000
204 4.1739 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.145 26.715 0.001 0.001 0.000 0.003 0.002 0.000
26.715 37.282 0.002 0.001 0.000 0.004 0.003 0.000
0.001 0.002 4.288 -0.000 -0.000 7.996 -0.001 -0.000
0.001 0.001 -0.000 4.288 -0.000 -0.001 7.996 -0.000
0.000 0.000 -0.000 -0.000 4.288 -0.000 -0.000 7.996
0.003 0.004 7.996 -0.001 -0.000 14.921 -0.001 -0.000
0.002 0.003 -0.001 7.996 -0.000 -0.001 14.921 -0.000
0.000 0.000 -0.000 -0.000 7.996 -0.000 -0.000 14.921
total augmentation occupancy for first ion, spin component: 1
5.543 -2.070 -0.004 0.030 -0.004 0.005 -0.009 0.002
-2.070 0.885 -0.014 -0.032 0.003 0.001 0.007 -0.001
-0.004 -0.014 2.982 0.005 0.005 -0.667 0.003 -0.002
0.030 -0.032 0.005 2.895 0.006 0.003 -0.649 -0.002
-0.004 0.003 0.005 0.006 2.886 -0.002 -0.002 -0.640
0.005 0.001 -0.667 0.003 -0.002 0.158 -0.001 0.000
-0.009 0.007 0.003 -0.649 -0.002 -0.001 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.640 0.000 0.000 0.151
------------------------ 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 29493.70690-35058.13550 28920.05350 135.55581 -30.05895 -10.26102
Hartree 33928.43801-28758.80746 32895.81091 58.66928 -4.99501 11.27472
E(xc) -1328.23773 -1329.34989 -1327.10982 0.29746 -0.06900 -0.07191
Local -67686.62709 59550.36899-66035.84307 -187.87509 23.30602 -11.72406
n-local 898.91450 904.94603 908.29791 1.17748 -2.31520 0.09284
augment -23.72785 -19.78400 -24.55742 -0.91453 1.13254 2.25959
Kinetic 4569.32831 4548.51747 4496.42702 -7.30465 12.35184 7.88415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6482872 -17.6877122 -22.3643132 -0.3942295 -0.6477629 -0.5456972
in kB -2.7791090 -13.4737420 -17.0361765 -0.3003071 -0.4934381 -0.4156888
external PRESSURE = -11.0963425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.341E+00 0.144E+03 0.321E+01 0.309E+00 -.144E+03 -.357E+01 0.327E-01 0.542E+00 0.360E+00 0.202E-05 -.176E-04 0.118E-03
-.270E+00 0.856E+02 -.261E+01 0.212E+00 -.858E+02 0.219E+01 0.545E-01 0.248E+00 0.372E+00 0.282E-05 -.253E-03 -.147E-04
-.304E+00 0.144E+03 -.232E+01 0.268E+00 -.145E+03 0.270E+01 0.376E-01 0.477E+00 -.393E+00 0.153E-05 -.342E-04 -.645E-04
0.162E+00 0.901E+02 -.958E+00 -.205E+00 -.898E+02 0.974E+00 0.490E-01 -.322E+00 0.230E-01 -.197E-05 -.264E-03 -.389E-04
0.381E+01 -.340E+02 0.574E+02 -.292E+01 0.337E+02 -.594E+02 -.100E+01 0.154E-01 0.184E+01 0.680E-04 -.154E-02 -.413E-03
0.125E+02 -.353E+02 -.327E+02 -.127E+02 0.342E+02 0.345E+02 0.226E+00 0.107E+01 -.169E+01 0.234E-04 -.113E-02 -.505E-04
-.788E+00 0.305E+02 0.117E+01 0.773E+00 -.300E+02 -.171E+01 0.993E-01 -.566E+00 0.514E+00 -.117E-05 -.513E-03 0.382E-04
-.286E+01 0.212E+03 0.513E+02 0.286E+01 -.211E+03 -.529E+02 0.351E-02 -.110E+01 0.158E+01 -.105E-04 0.348E-03 -.127E-03
0.185E+01 0.313E+02 -.755E+00 -.174E+01 -.308E+02 0.124E+01 -.105E+00 -.501E+00 -.495E+00 0.956E-05 -.516E-03 -.259E-04
-.284E+01 0.214E+03 -.499E+02 0.284E+01 -.212E+03 0.515E+02 -.314E-03 -.132E+01 -.155E+01 -.770E-05 0.235E-03 -.183E-03
0.112E+02 -.363E+03 0.170E+02 -.877E+01 0.358E+03 -.175E+02 -.247E+01 0.397E+01 0.772E+00 -.566E-03 -.190E-02 -.572E-03
-.413E+00 0.143E+03 0.286E+01 0.376E+00 -.144E+03 -.309E+01 0.362E-01 0.210E+00 0.246E+00 0.533E-05 0.493E-04 0.775E-05
-.738E+00 0.896E+02 0.133E+01 0.688E+00 -.892E+02 -.137E+01 0.519E-01 -.424E+00 -.168E-01 0.597E-05 -.254E-03 0.417E-04
-.272E+00 0.142E+03 -.405E+01 0.246E+00 -.142E+03 0.420E+01 0.286E-01 0.411E+00 -.161E+00 -.148E-06 0.630E-04 -.569E-04
0.331E-01 0.830E+02 0.229E+01 -.595E-01 -.833E+02 -.181E+01 0.241E-01 0.365E+00 -.397E+00 0.146E-05 -.245E-03 0.605E-05
-.270E+01 -.361E+02 0.345E+02 0.289E+01 0.352E+02 -.364E+02 -.214E-01 0.922E+00 0.185E+01 -.565E-05 -.103E-02 0.497E-04
0.172E+02 -.138E+02 -.314E+02 -.170E+02 0.144E+02 0.343E+02 -.192E+00 -.162E+01 -.252E+01 -.660E-04 -.142E-02 0.311E-03
-.756E-01 0.278E+02 0.148E+01 0.358E+00 -.272E+02 -.162E+01 -.279E+00 -.611E+00 0.166E+00 0.215E-04 -.670E-03 -.128E-04
-.285E+01 0.214E+03 0.504E+02 0.285E+01 -.213E+03 -.519E+02 -.567E-02 -.138E+01 0.158E+01 -.571E-05 0.357E-03 0.232E-03
0.117E+01 0.227E+02 -.400E+01 -.124E+01 -.223E+02 0.388E+01 0.816E-01 -.140E-01 0.277E+00 -.107E-04 -.642E-03 0.849E-05
-.291E+01 0.212E+03 -.520E+02 0.290E+01 -.211E+03 0.537E+02 0.354E-02 -.113E+01 -.165E+01 -.102E-04 0.446E-03 0.501E-04
-.773E-01 0.144E+03 0.317E+01 0.797E-01 -.145E+03 -.354E+01 0.776E-03 0.514E+00 0.380E+00 -.152E-05 -.124E-04 0.114E-03
0.420E+00 0.864E+02 -.246E+01 -.343E+00 -.868E+02 0.201E+01 -.762E-01 0.400E+00 0.424E+00 -.369E-05 -.257E-03 -.199E-04
-.251E+00 0.144E+03 -.237E+01 0.228E+00 -.144E+03 0.274E+01 0.267E-01 0.470E+00 -.372E+00 0.918E-06 -.376E-04 -.631E-04
-.175E+00 0.904E+02 -.554E+00 0.216E+00 -.900E+02 0.672E+00 -.428E-01 -.421E+00 -.750E-01 0.350E-05 -.267E-03 -.409E-04
0.195E+00 -.204E+00 0.465E+02 0.139E+00 -.122E+01 -.500E+02 -.245E+00 0.120E+01 0.333E+01 -.570E-04 -.127E-02 -.266E-03
-.995E+01 -.433E+02 -.361E+02 0.967E+01 0.422E+02 0.379E+02 0.240E+00 0.105E+01 -.168E+01 -.262E-04 -.120E-02 -.971E-04
0.485E+00 0.335E+02 0.750E+00 -.569E+00 -.326E+02 -.157E+01 0.362E-01 -.931E+00 0.814E+00 -.347E-05 -.505E-03 0.479E-04
-.277E+01 0.212E+03 0.512E+02 0.276E+01 -.211E+03 -.528E+02 0.132E-01 -.110E+01 0.160E+01 -.678E-05 0.344E-03 -.126E-03
-.983E+00 0.294E+02 -.301E+01 0.107E+01 -.289E+02 0.343E+01 -.777E-01 -.480E+00 -.523E+00 -.780E-05 -.521E-03 -.310E-04
-.276E+01 0.213E+03 -.500E+02 0.276E+01 -.212E+03 0.515E+02 0.380E-03 -.129E+01 -.156E+01 -.529E-05 0.227E-03 -.183E-03
-.111E+00 0.144E+03 0.295E+01 0.998E-01 -.144E+03 -.315E+01 0.166E-01 0.275E+00 0.202E+00 -.374E-05 0.469E-04 0.110E-04
0.636E+00 0.898E+02 0.140E+01 -.590E+00 -.894E+02 -.138E+01 -.469E-01 -.362E+00 -.546E-01 -.635E-05 -.256E-03 0.459E-04
-.186E+00 0.143E+03 -.380E+01 0.178E+00 -.143E+03 0.398E+01 0.974E-02 0.360E+00 -.181E+00 -.268E-07 0.612E-04 -.571E-04
-.364E-01 0.850E+02 0.267E+01 0.736E-01 -.854E+02 -.214E+01 -.368E-01 0.340E+00 -.472E+00 -.117E-05 -.250E-03 0.117E-04
0.103E+02 -.292E+02 0.328E+02 -.107E+02 0.281E+02 -.345E+02 0.203E+00 0.953E+00 0.173E+01 0.240E-04 -.878E-03 0.211E-03
-.712E+01 -.337E+01 -.434E+02 0.716E+01 0.180E+01 0.470E+02 -.121E+00 0.149E+01 -.377E+01 0.343E-04 -.130E-02 0.387E-03
0.111E+01 0.307E+02 0.700E+00 -.122E+01 -.303E+02 -.601E+00 0.719E-01 -.218E+00 -.111E+00 -.219E-04 -.656E-03 -.148E-04
-.286E+01 0.214E+03 0.503E+02 0.287E+01 -.213E+03 -.519E+02 -.345E-02 -.139E+01 0.157E+01 -.232E-05 0.383E-03 0.211E-03
-.183E+01 0.292E+02 -.668E+00 0.175E+01 -.289E+02 0.663E+00 0.750E-01 -.341E+00 0.128E-01 0.117E-04 -.674E-03 0.110E-04
-.280E+01 0.213E+03 -.519E+02 0.280E+01 -.212E+03 0.535E+02 -.130E-02 -.113E+01 -.163E+01 -.115E-04 0.454E-03 0.630E-04
0.725E+01 -.349E+03 -.411E+02 -.802E+01 0.346E+03 0.416E+02 0.675E+00 0.200E+01 -.624E+00 0.306E-03 -.160E-02 0.965E-03
-.201E+02 -.181E+03 0.170E+02 0.283E+02 0.174E+03 -.125E+01 -.853E+01 0.710E+01 -.155E+02 -.476E-03 -.310E-02 -.796E-03
0.475E+01 -.441E+03 -.879E+00 0.175E+02 0.462E+03 0.755E+01 -.222E+02 -.210E+02 -.670E+01 0.239E-03 -.231E-02 -.760E-04
0.259E+02 0.626E+03 0.501E+02 -.495E+02 -.647E+03 -.565E+02 0.236E+02 0.209E+02 0.641E+01 -.928E-04 0.153E-02 -.508E-03
0.262E+02 0.627E+03 -.500E+02 -.500E+02 -.648E+03 0.565E+02 0.238E+02 0.209E+02 -.655E+01 -.110E-03 0.672E-03 -.649E-04
-.757E+01 -.429E+03 0.741E+01 0.303E+02 0.450E+03 -.139E+02 -.227E+02 -.204E+02 0.652E+01 0.194E-03 -.191E-02 -.595E-04
-.127E+02 -.375E+03 -.108E+03 0.400E+02 0.385E+03 0.122E+03 -.270E+02 -.948E+01 -.142E+02 -.324E-03 -.275E-02 0.483E-03
0.263E+02 0.627E+03 0.507E+02 -.501E+02 -.648E+03 -.572E+02 0.239E+02 0.209E+02 0.646E+01 -.727E-04 0.908E-03 0.445E-03
0.259E+02 0.621E+03 -.504E+02 -.497E+02 -.641E+03 0.563E+02 0.237E+02 0.203E+02 -.590E+01 -.996E-04 0.174E-02 0.123E-03
0.342E+02 -.289E+03 0.398E+02 -.612E+02 0.288E+03 -.169E+02 0.272E+02 0.203E+01 -.227E+02 0.443E-03 -.268E-02 -.358E-03
-.498E+02 -.448E+03 -.175E+02 0.713E+02 0.470E+03 0.238E+02 -.215E+02 -.217E+02 -.638E+01 -.109E-03 -.225E-02 -.194E-03
0.259E+02 0.625E+03 0.501E+02 -.495E+02 -.646E+03 -.565E+02 0.236E+02 0.209E+02 0.634E+01 -.104E-03 0.155E-02 -.503E-03
0.261E+02 0.626E+03 -.498E+02 -.499E+02 -.647E+03 0.563E+02 0.238E+02 0.208E+02 -.652E+01 -.100E-03 0.669E-03 -.557E-04
-.404E+02 -.450E+03 0.615E+01 0.633E+02 0.471E+03 -.132E+02 -.229E+02 -.206E+02 0.715E+01 -.265E-04 -.225E-02 -.147E-03
-.483E+01 -.198E+03 -.215E+02 0.160E+01 0.190E+03 0.434E+01 0.337E+01 0.828E+01 0.172E+02 0.411E-03 -.280E-02 0.104E-02
0.262E+02 0.627E+03 0.509E+02 -.500E+02 -.648E+03 -.573E+02 0.238E+02 0.208E+02 0.646E+01 -.100E-03 0.891E-03 0.452E-03
0.261E+02 0.623E+03 -.506E+02 -.498E+02 -.643E+03 0.566E+02 0.237E+02 0.205E+02 -.600E+01 -.114E-03 0.173E-02 0.120E-03
0.405E+02 -.851E+02 0.318E+02 -.456E+02 0.860E+02 -.364E+02 0.507E+01 -.883E+00 0.453E+01 0.944E-05 -.394E-03 -.312E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.793E+00 -.467E+01 -.594E-04 0.318E-03 -.949E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.843E+00 0.470E+01 -.559E-04 0.156E-03 0.649E-04
0.419E+02 -.843E+02 -.287E+02 -.470E+02 0.853E+02 0.331E+02 0.515E+01 -.102E+01 -.442E+01 0.152E-03 -.370E-03 -.118E-03
0.410E+02 -.106E+03 0.190E+02 -.456E+02 0.111E+03 -.241E+02 0.437E+01 -.490E+01 0.514E+01 -.138E-03 -.377E-03 -.336E-04
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.845E+00 -.470E+01 -.435E-04 0.167E-03 0.255E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.861E+00 0.464E+01 -.789E-04 0.326E-03 0.377E-04
-.353E+02 -.114E+03 0.265E+02 0.404E+02 0.120E+03 -.270E+02 -.541E+01 -.594E+01 0.457E+00 0.207E-03 -.328E-03 -.669E-04
0.355E+02 -.808E+02 0.311E+02 -.405E+02 0.815E+02 -.355E+02 0.499E+01 -.757E+00 0.449E+01 -.946E-04 -.353E-03 -.107E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.814E+00 -.468E+01 -.640E-04 0.314E-03 -.100E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.854E+00 0.470E+01 -.513E-04 0.155E-03 0.595E-04
0.359E+02 -.840E+02 -.341E+02 -.410E+02 0.850E+02 0.387E+02 0.513E+01 -.934E+00 -.456E+01 -.464E-05 -.378E-03 -.482E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.830E+00 -.470E+01 -.193E-04 0.164E-03 0.434E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.819E+00 0.465E+01 -.734E-04 0.325E-03 0.307E-04
0.119E+02 -.530E+02 -.374E+01 -.118E+02 0.460E+02 0.290E+01 -.131E+00 0.737E+01 0.970E+00 -.917E-04 0.248E-03 0.162E-03
0.580E+02 -.497E+03 -.842E+02 -.650E+02 0.506E+03 0.928E+02 0.726E+01 -.838E+01 -.929E+01 -.133E-02 -.160E-02 0.168E-02
-.210E+03 -.782E+03 -.930E+02 0.254E+03 0.799E+03 0.853E+02 -.441E+02 -.167E+02 0.767E+01 0.313E-04 -.305E-02 0.123E-02
0.518E+02 -.782E+03 0.351E+03 -.527E+02 0.797E+03 -.399E+03 0.702E+00 -.137E+02 0.481E+02 -.392E-03 -.285E-02 -.907E-03
0.553E+02 -.795E+03 -.330E+03 -.693E+02 0.812E+03 0.373E+03 0.140E+02 -.172E+02 -.436E+02 0.170E-03 -.242E-02 0.104E-02
0.166E+03 -.757E+03 0.397E+01 -.202E+03 0.769E+03 0.984E+01 0.368E+02 -.119E+02 -.142E+02 0.127E-03 -.320E-02 -.596E-03
0.406E+02 -.847E+03 -.631E+02 -.414E+02 0.896E+03 0.693E+02 0.669E+00 -.493E+02 -.618E+01 -.531E-04 0.102E-02 0.315E-03
-.203E+03 -.841E+03 0.280E+03 0.218E+03 0.853E+03 -.295E+03 -.147E+02 -.120E+02 0.165E+02 0.115E-02 -.129E-03 -.282E-02
-----------------------------------------------------------------------------------------------
-.707E+02 0.388E+02 0.288E+02 -.171E-12 0.102E-11 0.000E+00 0.708E+02 -.388E+02 -.288E+02 -.146E-02 -.397E-01 0.156E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50566 7.78903 0.68242 -0.000518 0.003747 0.008639
6.50965 9.75584 4.81691 -0.003695 0.002108 -0.043118
0.75758 7.78254 2.08594 0.000491 0.002657 -0.004469
0.75721 9.71081 3.44186 0.005655 0.005161 0.038884
6.57313 13.72063 4.73722 -0.108142 -0.318370 -0.187742
0.78762 13.61259 3.32218 0.046673 0.005453 0.140895
6.49406 11.62241 0.71994 0.082916 -0.025933 -0.027270
6.47767 5.81639 4.79026 0.000437 0.004409 -0.004945
0.76142 11.61208 2.07792 0.011395 0.018137 -0.006913
0.72894 5.79711 3.40287 0.001248 0.007700 0.003012
2.46129 16.66744 5.65589 -0.077428 -0.716810 0.310389
6.50876 7.79869 6.12272 -0.001547 -0.002264 0.012090
6.50829 9.73227 10.17873 0.000526 -0.021617 -0.050611
0.75934 7.82010 7.52141 0.002335 -0.010024 -0.019482
0.76597 9.80196 8.80843 -0.002927 0.014824 0.081913
6.50617 13.60483 10.28155 0.171809 0.009532 -0.043134
0.76419 13.75031 8.93643 0.041037 -1.045628 0.293576
6.51981 11.75251 6.08676 0.002936 0.010684 0.032145
6.47820 5.79684 10.21394 -0.003014 0.007984 -0.003656
0.76408 11.77784 7.48506 0.010340 0.333953 0.155843
0.73160 5.82373 8.83224 -0.000128 -0.007033 0.013202
2.67449 7.78866 0.68366 0.002468 0.004708 0.006423
2.67839 9.74698 4.80748 0.000280 0.063942 -0.025077
4.59041 7.79318 2.08607 0.002459 -0.011283 -0.004701
4.59819 9.71821 3.44746 -0.002070 -0.036168 0.042131
2.70715 13.67670 4.68962 0.088046 -0.215165 -0.144644
4.65282 13.66205 3.35886 -0.046883 0.007534 0.125943
2.70130 11.62167 0.73667 -0.048542 -0.018226 -0.011133
2.64502 5.80952 4.78819 -0.001018 0.013343 -0.002039
4.60700 11.64461 2.12846 0.009302 -0.015626 -0.107616
4.56174 5.80549 3.40364 0.001249 0.011893 -0.001191
2.67195 7.79228 6.12160 0.004911 0.015899 0.002628
2.68422 9.73431 10.18508 -0.001954 0.001133 -0.042644
4.59000 7.80715 7.51332 0.000770 0.004317 -0.002959
4.59542 9.78479 8.80158 -0.000215 -0.003199 0.054403
2.68369 13.59772 10.30058 -0.172571 -0.105034 0.041134
4.58631 13.66627 8.94506 -0.074758 -0.081149 -0.117364
2.68719 11.73682 6.10177 -0.037772 0.157948 -0.012164
2.64675 5.79676 10.21577 0.001014 0.005330 -0.003437
4.60629 11.77016 7.49224 -0.008052 -0.037325 0.006949
4.56195 5.81512 8.83134 -0.002031 0.003140 0.004654
4.63975 16.69893 8.04986 -0.099593 -0.211108 -0.131272
2.74668 15.07166 5.59887 -0.338490 -0.043314 0.235209
0.85737 14.93783 2.28569 -0.001175 0.060920 -0.027428
2.56198 4.50717 5.85991 0.004797 -0.003170 0.002689
0.64369 4.48654 2.34073 0.005461 -0.006252 0.000736
2.78705 14.91832 0.50167 0.041100 0.074773 0.052974
1.00082 15.25115 8.36148 0.325915 0.670517 -0.382809
2.56064 4.48977 0.44488 0.005405 -0.003355 -0.001718
0.64639 4.53822 7.74039 0.005431 -0.007028 0.000839
6.57738 15.02094 5.76779 0.100920 0.190912 0.125045
4.70111 14.96967 2.30154 0.049627 0.020907 -0.059800
6.39188 4.51579 5.86394 0.004396 -0.009005 0.001502
4.47828 4.49610 2.34002 0.004306 -0.005511 -0.000114
6.60894 14.93530 0.47363 -0.061033 0.081534 0.061000
4.54217 15.07765 8.05470 0.134951 0.394902 0.031872
6.39306 4.49040 0.44360 0.006794 -0.002415 -0.003667
4.47670 4.52608 7.74375 0.006554 -0.008017 0.001188
0.09739 15.03324 1.62729 -0.021977 -0.023739 -0.006055
7.15221 4.43496 6.51665 0.000596 0.007512 0.000419
1.40272 4.39943 1.68890 -0.001278 0.006747 -0.000848
2.01621 15.03326 1.14406 0.021239 -0.003885 -0.005869
0.47100 15.79650 7.75630 -0.246519 -0.100606 0.096690
7.15173 4.40292 1.09596 -0.001474 0.005316 -0.000219
1.40899 4.44750 7.09169 -0.001003 0.005445 -0.001925
7.25360 15.72586 5.68971 -0.221372 -0.033849 -0.107883
3.94041 15.04729 1.63656 -0.023803 -0.028258 0.057534
3.32124 4.42368 6.51310 0.002384 0.010812 -0.000380
5.23674 4.40738 1.68769 -0.000775 0.009297 0.000069
5.85024 15.03795 1.12978 -0.044624 0.045251 0.049809
3.31983 4.40443 1.09678 -0.002642 0.006195 0.000815
5.23827 4.44134 7.09280 -0.000206 0.003884 -0.001097
3.33966 19.00971 7.07191 -0.031485 0.382426 0.125158
3.56885 17.34671 6.80838 0.268334 0.646897 -0.674937
6.13813 17.19979 7.79514 -0.395671 -0.103257 0.053671
2.41109 17.11950 4.13840 -0.117872 0.547652 0.093549
4.18090 17.25149 9.48000 0.065950 -0.021998 -0.443097
0.92987 16.92960 6.21999 0.853724 -0.016362 -0.423156
3.32030 19.96912 7.19745 -0.086415 -0.076951 0.044099
4.48590 17.93895 5.51464 -0.105514 -0.508501 0.728862
-----------------------------------------------------------------------------------
total drift: 0.053320 -0.025150 0.043206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0252960300 eV
energy without entropy= -444.9991967939 energy(sigma->0) = -445.01659628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.162 1.791
6 0.708 0.931 0.152 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.621 0.925 0.464 2.009
12 0.724 0.928 0.057 1.710
13 0.723 0.931 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.920 0.060 1.703
16 0.710 0.934 0.152 1.795
17 0.705 0.925 0.176 1.806
18 0.724 0.925 0.057 1.705
19 0.706 0.917 0.148 1.772
20 0.725 0.912 0.054 1.691
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.720
26 0.706 0.912 0.158 1.776
27 0.709 0.925 0.152 1.785
28 0.725 0.943 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.942 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.934 0.152 1.795
37 0.706 0.919 0.158 1.782
38 0.723 0.920 0.056 1.700
39 0.706 0.917 0.148 1.772
40 0.723 0.920 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.620 0.933 0.471 2.024
43 1.237 2.972 0.005 4.214
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.241 2.964 0.010 4.215
49 1.247 2.931 0.009 4.187
50 1.247 2.933 0.009 4.188
51 1.245 2.942 0.010 4.197
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.935 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.144
74 1.009 2.022 0.010 3.041
75 1.475 3.746 0.006 5.226
76 1.476 3.748 0.006 5.230
77 1.476 3.741 0.006 5.223
78 1.473 3.743 0.005 5.221
79 1.471 3.746 0.007 5.224
80 1.499 3.594 0.004 5.097
--------------------------------------------------
tot 61.81 110.34 4.98 177.13
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 797.910
User time (sec): 796.110
System time (sec): 1.800
Elapsed time (sec): 797.992
Maximum memory used (kb): 1603960.
Average memory used (kb): N/A
Minor page faults: 167278
Major page faults: 0
Voluntary context switches: 8607