iterations/neb0_image05_iter42_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:39:02
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 0.307 0.064- 3 2.37 24 2.37 13 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.37 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 2 2.34 23 2.35 9 2.35 3 2.37
5 0.855 0.540 0.437- 51 1.69 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.33 5 2.36 9 2.36
7 0.851 0.459 0.064- 13 2.35 9 2.35 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.328 0.654 0.515- 43 1.60 76 1.60 78 1.64 74 1.78
12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.34 15 2.35 7 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.39
16 0.849 0.539 0.946- 55 1.69 37 2.35 17 2.37 7 2.38
17 0.106 0.542 0.825- 48 1.70 36 2.32 16 2.37 20 2.40
18 0.851 0.464 0.565- 20 2.35 40 2.35 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.693- 18 2.35 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 24 2.37 33 2.37 3 2.37 39 2.39
23 0.348 0.386 0.444- 4 2.35 25 2.35 32 2.37 38 2.38
24 0.599 0.307 0.192- 22 2.37 1 2.37 25 2.37 31 2.39
25 0.599 0.384 0.319- 2 2.35 23 2.35 30 2.35 24 2.37
26 0.354 0.536 0.429- 43 1.74 6 2.33 27 2.34 38 2.35
27 0.607 0.538 0.308- 52 1.69 26 2.34 5 2.35 30 2.36
28 0.350 0.458 0.068- 36 2.34 9 2.34 33 2.34 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.601 0.459 0.192- 28 2.35 25 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.34 28 2.34 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.814- 33 2.34 13 2.34 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.68 17 2.32 37 2.33 28 2.34
37 0.595 0.539 0.825- 56 1.71 36 2.33 16 2.35 40 2.39
38 0.349 0.464 0.566- 40 2.35 26 2.35 20 2.36 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.35 18 2.35 37 2.39 35 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.609 0.659 0.733- 77 1.59 56 1.60 75 1.62 74 1.74
43 0.353 0.592 0.522- 11 1.60 26 1.74
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.00 36 1.68
48 0.141 0.602 0.756- 63 0.96 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.594 0.529- 66 0.95 5 1.69
52 0.613 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.588 0.596 0.740- 42 1.60 37 1.71
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.593 0.105- 47 1.00
63 0.033 0.618 0.734- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.938 0.620 0.516- 51 0.95
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.418 0.757 0.667- 79 0.93
74 0.484 0.685 0.613- 80 1.43 42 1.74 11 1.78
75 0.808 0.679 0.716- 42 1.62
76 0.342 0.681 0.381- 11 1.60
77 0.541 0.685 0.858- 42 1.59
78 0.135 0.672 0.562- 11 1.64
79 0.410 0.793 0.686- 73 0.93
80 0.615 0.711 0.542- 74 1.43
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)
0.848677500 0.307415730 0.063959870
0.849618210 0.385134540 0.443768520
0.098642820 0.307330650 0.192112350
0.098810640 0.383494550 0.318417580
0.854746720 0.540218440 0.436689790
0.102730590 0.537459230 0.307851180
0.850515630 0.459129980 0.064489750
0.845139560 0.229527870 0.441946460
0.099632740 0.458639060 0.191559130
0.094993210 0.228764800 0.314129930
0.328328940 0.654306540 0.514637910
0.849074360 0.307908260 0.565554610
0.849225160 0.383799190 0.938054640
0.099131110 0.308613490 0.692910260
0.099709190 0.387046240 0.813538570
0.849256850 0.538556310 0.946267690
0.106126690 0.542167130 0.824553010
0.850583170 0.463701530 0.564784360
0.845002870 0.228744020 0.942501620
0.098802070 0.466153030 0.692542500
0.095213740 0.229589500 0.815257690
0.348793600 0.307473890 0.063984900
0.348433140 0.385665860 0.443515100
0.598677540 0.307383140 0.192122400
0.599421080 0.383575750 0.318909540
0.354480130 0.535878300 0.428691830
0.607369440 0.537939670 0.308079040
0.350449080 0.458268560 0.067815740
0.345053770 0.229433680 0.441745000
0.601249320 0.458972780 0.192201370
0.595095820 0.228972880 0.314313390
0.348757290 0.308064320 0.565018160
0.349608150 0.383973840 0.938698980
0.598743910 0.308295150 0.692531360
0.599086910 0.386171260 0.813589000
0.349200140 0.536369840 0.951909240
0.594950090 0.539247800 0.824883060
0.348517110 0.463798710 0.565630580
0.345219090 0.228718670 0.942596500
0.599655990 0.464490190 0.690215170
0.595035210 0.229476760 0.814999420
0.609038460 0.658681360 0.732891460
0.352594200 0.591638170 0.522125940
0.110865560 0.590402970 0.213132570
0.334393830 0.177909980 0.540734050
0.084079940 0.176865850 0.216254130
0.363233180 0.589143720 0.045935700
0.141288050 0.601674120 0.756150520
0.334212690 0.176957080 0.040820500
0.084454730 0.178620140 0.714738570
0.851165650 0.593825910 0.528760630
0.612825880 0.591133860 0.213785600
0.834212480 0.178074800 0.541064490
0.584369670 0.177152360 0.216242620
0.860333010 0.590545070 0.044223630
0.588111200 0.595996090 0.739527240
0.834278960 0.176986510 0.040702570
0.584302520 0.178362730 0.714940320
0.012293650 0.592843700 0.151383820
0.933262040 0.175140690 0.601554790
0.182859150 0.173718760 0.155764040
0.263765800 0.593408090 0.105496210
0.032542720 0.617869830 0.734362460
0.933036100 0.173822130 0.101201980
0.183645070 0.175451130 0.654400010
0.937984030 0.620262650 0.515987560
0.513173220 0.593016800 0.152820490
0.433404720 0.174849050 0.601200020
0.683103390 0.173979760 0.155740110
0.761607120 0.593800090 0.105341210
0.432960620 0.173853540 0.101323210
0.683433610 0.175298240 0.654538660
0.417589200 0.757251710 0.666700040
0.483912190 0.684932340 0.613396040
0.808044230 0.679292430 0.716002730
0.342463070 0.680706910 0.380853400
0.541178010 0.684956080 0.857611820
0.134588460 0.672398760 0.561621610
0.410190780 0.793024930 0.686190020
0.615486800 0.710714830 0.541753300
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)
0.84867750 0.30741573 0.06395987
0.84961821 0.38513454 0.44376852
0.09864282 0.30733065 0.19211235
0.09881064 0.38349455 0.31841758
0.85474672 0.54021844 0.43668979
0.10273059 0.53745923 0.30785118
0.85051563 0.45912998 0.06448975
0.84513956 0.22952787 0.44194646
0.09963274 0.45863906 0.19155913
0.09499321 0.22876480 0.31412993
0.32832894 0.65430654 0.51463791
0.84907436 0.30790826 0.56555461
0.84922516 0.38379919 0.93805464
0.09913111 0.30861349 0.69291026
0.09970919 0.38704624 0.81353857
0.84925685 0.53855631 0.94626769
0.10612669 0.54216713 0.82455301
0.85058317 0.46370153 0.56478436
0.84500287 0.22874402 0.94250162
0.09880207 0.46615303 0.69254250
0.09521374 0.22958950 0.81525769
0.34879360 0.30747389 0.06398490
0.34843314 0.38566586 0.44351510
0.59867754 0.30738314 0.19212240
0.59942108 0.38357575 0.31890954
0.35448013 0.53587830 0.42869183
0.60736944 0.53793967 0.30807904
0.35044908 0.45826856 0.06781574
0.34505377 0.22943368 0.44174500
0.60124932 0.45897278 0.19220137
0.59509582 0.22897288 0.31431339
0.34875729 0.30806432 0.56501816
0.34960815 0.38397384 0.93869898
0.59874391 0.30829515 0.69253136
0.59908691 0.38617126 0.81358900
0.34920014 0.53636984 0.95190924
0.59495009 0.53924780 0.82488306
0.34851711 0.46379871 0.56563058
0.34521909 0.22871867 0.94259650
0.59965599 0.46449019 0.69021517
0.59503521 0.22947676 0.81499942
0.60903846 0.65868136 0.73289146
0.35259420 0.59163817 0.52212594
0.11086556 0.59040297 0.21313257
0.33439383 0.17790998 0.54073405
0.08407994 0.17686585 0.21625413
0.36323318 0.58914372 0.04593570
0.14128805 0.60167412 0.75615052
0.33421269 0.17695708 0.04082050
0.08445473 0.17862014 0.71473857
0.85116565 0.59382591 0.52876063
0.61282588 0.59113386 0.21378560
0.83421248 0.17807480 0.54106449
0.58436967 0.17715236 0.21624262
0.86033301 0.59054507 0.04422363
0.58811120 0.59599609 0.73952724
0.83427896 0.17698651 0.04070257
0.58430252 0.17836273 0.71494032
0.01229365 0.59284370 0.15138382
0.93326204 0.17514069 0.60155479
0.18285915 0.17371876 0.15576404
0.26376580 0.59340809 0.10549621
0.03254272 0.61786983 0.73436246
0.93303610 0.17382213 0.10120198
0.18364507 0.17545113 0.65440001
0.93798403 0.62026265 0.51598756
0.51317322 0.59301680 0.15282049
0.43340472 0.17484905 0.60120002
0.68310339 0.17397976 0.15574011
0.76160712 0.59380009 0.10534121
0.43296062 0.17385354 0.10132321
0.68343361 0.17529824 0.65453866
0.41758920 0.75725171 0.66670004
0.48391219 0.68493234 0.61339604
0.80804423 0.67929243 0.71600273
0.34246307 0.68070691 0.38085340
0.54117801 0.68495608 0.85761182
0.13458846 0.67239876 0.56162161
0.41019078 0.79302493 0.68619002
0.61548680 0.71071483 0.54175330
position of ions in cartesian coordinates (Angst):
6.50350055 7.78567226 0.69314974
6.51070931 9.75399439 4.80923483
0.75590979 7.78351751 2.08197149
0.75719582 9.71245967 3.45077410
6.55000959 13.68168026 4.73252079
0.78723478 13.61179995 3.33626328
6.51758632 11.62801770 0.69889219
6.47638896 5.81306874 4.78948869
0.76349565 11.61558456 2.07597610
0.72794247 5.79374308 3.40430773
2.51601750 16.57109829 5.57726484
6.50654173 7.79814617 6.12906235
6.50769732 9.72017505 10.16594203
0.75965161 7.81600697 7.50924864
0.76408149 9.80241048 8.81652900
6.50794017 13.63958482 10.25494899
0.81325944 13.73103317 8.93589535
6.51810389 11.74379769 6.12071495
6.47534149 5.79321680 10.21413511
0.75713014 11.80588487 7.50526313
0.72963241 5.81462959 8.83515955
2.67284024 7.78714523 0.69342100
2.67007800 9.76745070 4.80648845
4.58772586 7.78484688 2.08208040
4.59342368 9.71451616 3.45610560
2.71641668 13.57176100 4.64584482
4.65433276 13.62396767 3.33873266
2.68552634 11.60620120 0.73493681
2.64418154 5.81068327 4.78730542
4.60743366 11.62403642 2.08293622
4.56027878 5.79901295 3.40629593
2.67256199 7.80209858 6.12324870
2.67908221 9.72459827 10.17292491
4.58823446 7.80794463 7.50514241
4.59086290 9.78025057 8.81707553
2.67595559 13.58420984 10.31608793
4.55916203 13.65709763 8.93947219
2.67072147 11.74625889 6.12988566
2.64544841 5.79257478 10.21516335
4.59522382 11.76377145 7.48004125
4.55981432 5.81177432 8.83236061
4.66712262 16.68189586 7.94253530
2.70196461 14.98394662 5.65841456
0.84957387 14.95266370 2.30977308
2.56249336 4.50578374 5.86007549
0.64431299 4.47933989 2.34360223
2.78349218 14.92077168 0.49781712
1.08270446 15.23811910 8.19459978
2.56110526 4.48165040 0.44238237
0.64718504 4.52376939 7.74580772
6.52256749 15.03935376 5.73031643
4.69614600 14.97117437 2.31685013
6.39265366 4.50995800 5.86365655
4.47808322 4.48659610 2.34347750
6.59281789 14.95626255 0.47926298
4.50675494 15.09431617 8.01444898
6.39316310 4.48239575 0.44110433
4.47756864 4.51725017 7.74799413
0.09420747 15.01447811 1.64058582
7.15168034 4.43564814 6.51920566
1.40126795 4.39963606 1.68805540
2.02126370 15.02877197 1.14328986
0.24937812 15.64829489 7.95847691
7.14994894 4.40225403 1.09675217
1.40729054 4.44351041 7.09190305
7.18786542 15.70889593 5.59189134
3.93249770 15.01886208 1.65615538
3.32122371 4.42826201 6.51536093
5.23468959 4.40624620 1.68779606
5.83627152 15.03869984 1.14161008
3.31782053 4.40304952 1.09806597
5.23722010 4.43963829 7.09340564
3.20002780 19.17830826 7.22520168
3.70826750 17.34673343 6.64753237
6.19212374 17.20389594 7.75950775
2.62432875 17.23971934 4.12740732
4.14710121 17.34733467 9.29416227
1.03136483 17.02930548 6.08643941
3.14333297 20.08430798 7.43641966
4.71653690 17.99970593 5.87112137
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2352
Maximum index for augmentation-charges 4219 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098665E+04 (-0.1160281E+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 = 23085.27701321
-Hartree energ DENC = -37264.48475360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18898471
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02285431
eigenvalues EBANDS = -532.38039369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.66534922 eV
energy without entropy = 2098.68820352 energy(sigma->0) = 2098.67296732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2236154E+04 (-0.2146288E+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 = 23085.27701321
-Hartree energ DENC = -37264.48475360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18898471
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00329841
eigenvalues EBANDS = -2768.56010311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.48820749 eV
energy without entropy = -137.49150590 energy(sigma->0) = -137.48930696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3249432E+03 (-0.3217790E+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 = 23085.27701321
-Hartree energ DENC = -37264.48475360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18898471
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322620
eigenvalues EBANDS = -3093.50325008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.43142667 eV
energy without entropy = -462.43465287 energy(sigma->0) = -462.43250207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1228834E+02 (-0.1222749E+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 = 23085.27701321
-Hartree energ DENC = -37264.48475360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18898471
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359064
eigenvalues EBANDS = -3105.79195196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.71976411 eV
energy without entropy = -474.72335475 energy(sigma->0) = -474.72096099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.4347800E+00 (-0.4342096E+00)
number of electron 325.9999904 magnetization
augmentation part 11.8304755 magnetization
Broyden mixing:
rms(total) = 0.41965E+01 rms(broyden)= 0.41924E+01
rms(prec ) = 0.43523E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37264.48475360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18898471
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359723
eigenvalues EBANDS = -3106.22673858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.15454414 eV
energy without entropy = -475.15814138 energy(sigma->0) = -475.15574322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2938786E+02 (-0.1263564E+02)
number of electron 325.9999910 magnetization
augmentation part 9.4797452 magnetization
Broyden mixing:
rms(total) = 0.24824E+01 rms(broyden)= 0.24814E+01
rms(prec ) = 0.25087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37656.89071587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11483158
PAW double counting = 19833.53711057 -19164.05505753
entropy T*S EENTRO = 0.00414764
eigenvalues EBANDS = -2703.63588794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76668411 eV
energy without entropy = -445.77083176 energy(sigma->0) = -445.76806666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2056347E+00 (-0.1613236E+01)
number of electron 325.9999910 magnetization
augmentation part 8.9222561 magnetization
Broyden mixing:
rms(total) = 0.10547E+01 rms(broyden)= 0.10545E+01
rms(prec ) = 0.10796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911 1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37723.62162478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90525814
PAW double counting = 28071.37671767 -27401.91223839
entropy T*S EENTRO = 0.00342323
eigenvalues EBANDS = -2642.88274212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97231882 eV
energy without entropy = -445.97574206 energy(sigma->0) = -445.97345990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4977979E+00 (-0.1876279E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1466691 magnetization
Broyden mixing:
rms(total) = 0.45275E+00 rms(broyden)= 0.45270E+00
rms(prec ) = 0.46624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
1.0358 1.0358 2.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37737.80638704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82839424
PAW double counting = 31372.29815642 -30702.59976140
entropy T*S EENTRO = 0.00325108
eigenvalues EBANDS = -2630.35706166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47452093 eV
energy without entropy = -445.47777201 energy(sigma->0) = -445.47560462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4909413E-01 (-0.5155175E-01)
number of electron 325.9999910 magnetization
augmentation part 9.1943190 magnetization
Broyden mixing:
rms(total) = 0.85622E-01 rms(broyden)= 0.85591E-01
rms(prec ) = 0.90757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.5066 1.0860 1.0860 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37784.82464060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00946024
PAW double counting = 34391.69368744 -33722.20929196
entropy T*S EENTRO = 0.00328405
eigenvalues EBANDS = -2587.25681340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42542680 eV
energy without entropy = -445.42871085 energy(sigma->0) = -445.42652149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1025669E-01 (-0.1302777E-01)
number of electron 325.9999910 magnetization
augmentation part 9.1492438 magnetization
Broyden mixing:
rms(total) = 0.50867E-01 rms(broyden)= 0.50820E-01
rms(prec ) = 0.54528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.3725 1.7861 1.0068 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37795.41289155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76603511
PAW double counting = 34796.03823214 -34126.48265358
entropy T*S EENTRO = 0.00327266
eigenvalues EBANDS = -2577.50656570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43568350 eV
energy without entropy = -445.43895616 energy(sigma->0) = -445.43677438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3130481E-02 (-0.2138714E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1674944 magnetization
Broyden mixing:
rms(total) = 0.17859E-01 rms(broyden)= 0.17843E-01
rms(prec ) = 0.21745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.5413 1.9619 1.1706 0.9732 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37793.58526037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59273687
PAW double counting = 34611.24654101 -33941.56061837
entropy T*S EENTRO = 0.00325589
eigenvalues EBANDS = -2579.29435642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43881398 eV
energy without entropy = -445.44206987 energy(sigma->0) = -445.43989927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2248285E-02 (-0.6758702E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1697347 magnetization
Broyden mixing:
rms(total) = 0.11588E-01 rms(broyden)= 0.11582E-01
rms(prec ) = 0.14860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.7505 2.4458 0.9630 1.0968 1.0968 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37796.37617787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77418754
PAW double counting = 34622.40802596 -33952.72134262
entropy T*S EENTRO = 0.00325467
eigenvalues EBANDS = -2576.68789735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44106226 eV
energy without entropy = -445.44431693 energy(sigma->0) = -445.44214715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1935379E-02 (-0.2747680E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1641387 magnetization
Broyden mixing:
rms(total) = 0.60920E-02 rms(broyden)= 0.60860E-02
rms(prec ) = 0.88167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
2.6775 2.2057 1.2749 0.9902 1.1123 1.1123 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.04351680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86510049
PAW double counting = 34609.21174833 -33939.51271209
entropy T*S EENTRO = 0.00324980
eigenvalues EBANDS = -2575.12575479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44299764 eV
energy without entropy = -445.44624744 energy(sigma->0) = -445.44408091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1004015E-02 (-0.4988962E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1649821 magnetization
Broyden mixing:
rms(total) = 0.45621E-02 rms(broyden)= 0.45601E-02
rms(prec ) = 0.72302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.7981 2.2399 1.5133 0.9925 0.9925 1.1278 1.1278 1.0035 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.03876134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86857096
PAW double counting = 34607.13318929 -33937.44100166
entropy T*S EENTRO = 0.00325021
eigenvalues EBANDS = -2575.12813654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44400166 eV
energy without entropy = -445.44725187 energy(sigma->0) = -445.44508506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1924315E-02 (-0.3628548E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1647187 magnetization
Broyden mixing:
rms(total) = 0.30080E-02 rms(broyden)= 0.30066E-02
rms(prec ) = 0.49522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
3.4045 2.3999 2.3526 1.0011 1.0011 1.0526 1.0526 1.1249 0.9063 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.47571250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89544096
PAW double counting = 34594.85223900 -33925.16311048
entropy T*S EENTRO = 0.00324929
eigenvalues EBANDS = -2574.71691967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44592597 eV
energy without entropy = -445.44917526 energy(sigma->0) = -445.44700907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2346491E-02 (-0.4605103E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1652651 magnetization
Broyden mixing:
rms(total) = 0.26064E-02 rms(broyden)= 0.26051E-02
rms(prec ) = 0.33371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
3.9772 2.5704 2.3202 0.9976 0.9976 1.0368 1.0368 1.1662 0.9179 0.9817
0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.54914323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90222892
PAW double counting = 34582.57090202 -33912.88466461
entropy T*S EENTRO = 0.00324806
eigenvalues EBANDS = -2574.64973104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44827246 eV
energy without entropy = -445.45152052 energy(sigma->0) = -445.44935515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1062200E-02 (-0.3652533E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1668014 magnetization
Broyden mixing:
rms(total) = 0.19965E-02 rms(broyden)= 0.19945E-02
rms(prec ) = 0.23573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
4.3695 2.6304 2.3045 1.3016 1.0286 1.0286 1.1540 1.1540 0.9481 0.9481
0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.28025683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89373333
PAW double counting = 34585.65000101 -33915.96190346
entropy T*S EENTRO = 0.00324808
eigenvalues EBANDS = -2574.91304421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44933466 eV
energy without entropy = -445.45258274 energy(sigma->0) = -445.45041735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5104340E-03 (-0.9033623E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1663360 magnetization
Broyden mixing:
rms(total) = 0.11778E-02 rms(broyden)= 0.11762E-02
rms(prec ) = 0.14148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
5.3891 2.7444 2.2718 2.0378 0.9957 0.9957 0.9772 0.9772 1.0731 1.0731
1.0895 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37798.11262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89318172
PAW double counting = 34594.32745395 -33924.63857686
entropy T*S EENTRO = 0.00324818
eigenvalues EBANDS = -2575.08141171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44984509 eV
energy without entropy = -445.45309327 energy(sigma->0) = -445.45092782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2569468E-03 (-0.2795541E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1660980 magnetization
Broyden mixing:
rms(total) = 0.72841E-03 rms(broyden)= 0.72827E-03
rms(prec ) = 0.87790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
6.9136 3.0830 2.3970 2.2778 1.0850 1.0850 1.0528 1.0528 0.9481 0.9481
1.0701 1.0701 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.93542535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88982734
PAW double counting = 34597.44853845 -33927.75911037
entropy T*S EENTRO = 0.00324833
eigenvalues EBANDS = -2575.25606787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45010204 eV
energy without entropy = -445.45335037 energy(sigma->0) = -445.45118482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1486613E-03 (-0.3153469E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1659167 magnetization
Broyden mixing:
rms(total) = 0.61056E-03 rms(broyden)= 0.60978E-03
rms(prec ) = 0.67722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
6.9662 3.1138 2.4227 2.2647 1.0537 1.0537 1.0949 1.0949 1.0349 1.0349
0.9589 0.9589 0.9272 0.9272 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.75571423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88740559
PAW double counting = 34598.30958332 -33928.62017899
entropy T*S EENTRO = 0.00324852
eigenvalues EBANDS = -2575.43348234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45025070 eV
energy without entropy = -445.45349923 energy(sigma->0) = -445.45133354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2311363E-04 (-0.5316468E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1657135 magnetization
Broyden mixing:
rms(total) = 0.57308E-03 rms(broyden)= 0.57298E-03
rms(prec ) = 0.62859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
6.9953 3.1198 2.3924 2.2559 1.1772 1.1772 0.9311 0.9311 0.9352 0.9352
1.0330 1.0330 0.9838 0.9838 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.72405298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88728829
PAW double counting = 34598.05777820 -33928.36822610
entropy T*S EENTRO = 0.00324854
eigenvalues EBANDS = -2575.46519719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45027382 eV
energy without entropy = -445.45352235 energy(sigma->0) = -445.45135666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2481964E-04 (-0.3771277E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1657655 magnetization
Broyden mixing:
rms(total) = 0.32368E-03 rms(broyden)= 0.32352E-03
rms(prec ) = 0.37982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
7.4321 3.0924 2.3477 2.0370 2.0370 1.0198 1.0198 1.0109 1.0109 1.0342
1.0342 1.1875 1.1875 0.9051 0.9051 0.8238 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.66792139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88594713
PAW double counting = 34596.87948477 -33927.18916837
entropy T*S EENTRO = 0.00324850
eigenvalues EBANDS = -2575.52077671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45029864 eV
energy without entropy = -445.45354714 energy(sigma->0) = -445.45138147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4911714E-04 (-0.5127401E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1657836 magnetization
Broyden mixing:
rms(total) = 0.37509E-03 rms(broyden)= 0.37495E-03
rms(prec ) = 0.40759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
7.6707 3.3582 2.5986 2.2544 2.2544 0.9497 0.9497 1.0557 1.0557 1.0797
1.0797 0.9600 0.9600 1.0782 1.0782 0.9347 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.58222451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88582000
PAW double counting = 34595.05309274 -33925.36262077
entropy T*S EENTRO = 0.00324845
eigenvalues EBANDS = -2575.60655109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45034775 eV
energy without entropy = -445.45359620 energy(sigma->0) = -445.45143057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1920424E-04 (-0.1557472E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1657528 magnetization
Broyden mixing:
rms(total) = 0.33000E-03 rms(broyden)= 0.32996E-03
rms(prec ) = 0.35303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
7.7786 3.4994 2.7730 2.2731 2.2731 1.0732 1.0732 1.0287 1.0287 0.9630
0.9630 1.0989 1.0989 1.1273 1.1273 0.9317 0.9317 0.7591 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.53485259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88579558
PAW double counting = 34594.97816156 -33925.28793654
entropy T*S EENTRO = 0.00324843
eigenvalues EBANDS = -2575.65367082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45036696 eV
energy without entropy = -445.45361539 energy(sigma->0) = -445.45144977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9957948E-05 (-0.1988646E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1657528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23085.27701321
-Hartree energ DENC = -37797.50466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88571213
PAW double counting = 34594.92668050 -33925.23675676
entropy T*S EENTRO = 0.00324842
eigenvalues EBANDS = -2575.68348406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45037691 eV
energy without entropy = -445.45362533 energy(sigma->0) = -445.45145972
--------------------------------------------------------------------------------------------------------
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 -89.3763 2 -89.4202 3 -89.3743 4 -89.3959 5 -89.7175
6 -89.6870 7 -89.2941 8 -89.7180 9 -89.2884 10 -89.7150
11 -91.3271 12 -89.3290 13 -89.3834 14 -89.3426 15 -89.4475
16 -89.6973 17 -89.6578 18 -89.4235 19 -89.7116 20 -89.4450
21 -89.7216 22 -89.3706 23 -89.4293 24 -89.3747 25 -89.3992
26 -89.8860 27 -89.6703 28 -89.2555 29 -89.7186 30 -89.2828
31 -89.7103 32 -89.3317 33 -89.3912 34 -89.3410 35 -89.4409
36 -89.5842 37 -89.8914 38 -89.4552 39 -89.7092 40 -89.4779
41 -89.7204 42 -91.0487 43 -76.8295 44 -76.5682 45 -76.5177
46 -76.5261 47 -76.5087 48 -76.3579 49 -76.5246 50 -76.5233
51 -76.4776 52 -76.5343 53 -76.5140 54 -76.5214 55 -76.5303
56 -76.7516 57 -76.5254 58 -76.5173 59 -39.7738 60 -39.8256
61 -39.8607 62 -39.8022 63 -40.5608 64 -39.8606 65 -39.8264
66 -40.7692 67 -39.7233 68 -39.8310 69 -39.8587 70 -39.7521
71 -39.8611 72 -39.8243 73 -39.9025 74 -70.7070 75 -81.1987
76 -81.3207 77 -80.9103 78 -81.4077 79 -79.2615 80 -81.6952
E-fermi : -0.1768 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3251 2.00000
2 -25.7226 2.00000
3 -25.4388 2.00000
4 -25.2160 2.00000
5 -24.9383 2.00000
6 -23.7475 2.00000
7 -21.3263 2.00000
8 -21.2498 2.00000
9 -21.2070 2.00000
10 -20.8974 2.00000
11 -20.8303 2.00000
12 -20.7602 2.00000
13 -20.7460 2.00000
14 -20.7240 2.00000
15 -20.7222 2.00000
16 -20.7220 2.00000
17 -20.7153 2.00000
18 -20.7127 2.00000
19 -20.6981 2.00000
20 -20.2847 2.00000
21 -20.2218 2.00000
22 -20.2103 2.00000
23 -16.1301 2.00000
24 -11.9495 2.00000
25 -11.3186 2.00000
26 -11.0279 2.00000
27 -10.8796 2.00000
28 -10.7362 2.00000
29 -10.6090 2.00000
30 -10.3645 2.00000
31 -10.3416 2.00000
32 -10.1857 2.00000
33 -10.0769 2.00000
34 -9.9436 2.00000
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--------------------------------------------------------------------------------------------------------
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
19.138 26.705 0.002 0.001 0.000 0.003 0.002 0.000
26.705 37.269 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29326.35539-34650.13600 28408.99185 81.92789 -29.47459 -43.94004
Hartree 33695.93293-28357.02301 32458.47881 9.59457 19.90173 11.56106
E(xc) -1328.54098 -1329.64941 -1327.44528 0.34435 -0.03564 -0.28438
Local -67272.13515 58742.47089-65104.64790 -80.53237 -0.50032 13.66873
n-local 905.62347 903.27878 903.87733 1.48664 -4.08275 0.90924
augment -25.98719 -20.43697 -22.15264 -1.35492 0.95283 2.67907
Kinetic 4554.88280 4545.83997 4518.20140 -12.09845 12.05990 15.15340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6879332 -21.0990943 -20.1397641 -0.6323022 -1.1788458 -0.2529190
in kB 0.5240381 -16.0723869 -15.3416102 -0.4816608 -0.8979942 -0.1926629
external PRESSURE = -10.2966530 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50350 7.78567 0.69315 0.002380 0.010588 -0.100274
6.51071 9.75399 4.80923 -0.030455 0.027928 0.098879
0.75591 7.78352 2.08197 0.011114 -0.004303 0.100343
0.75720 9.71246 3.45077 -0.012237 0.017455 -0.078617
6.55001 13.68168 4.73252 0.010197 0.121541 0.127123
0.78723 13.61180 3.33626 -0.160372 -0.096135 -0.085464
6.51759 11.62802 0.69889 -0.046402 0.020601 -0.111117
6.47639 5.81307 4.78949 0.000515 0.006096 0.040891
0.76350 11.61558 2.07598 -0.079536 -0.004684 0.033601
0.72794 5.79374 3.40431 0.000608 0.008032 -0.028277
2.51602 16.57110 5.57726 -0.307736 1.029049 0.406294
6.50654 7.79815 6.12906 0.009196 -0.010147 -0.096378
6.50770 9.72018 10.16594 0.028622 0.064437 0.090296
0.75965 7.81601 7.50925 0.009262 0.027972 0.123226
0.76408 9.80241 8.81653 -0.004284 -0.059632 -0.131371
6.50794 13.63958 10.25495 0.230695 0.016681 0.083437
0.81326 13.73103 8.93590 -0.016451 0.322069 -0.143328
6.51810 11.74380 6.12071 -0.010635 -0.011437 -0.186528
6.47534 5.79322 10.21414 0.007743 0.005362 0.027348
0.75713 11.80588 7.50526 0.021163 -0.077751 0.140719
0.72963 5.81463 8.83516 0.004951 0.036796 -0.060643
2.67284 7.78715 0.69342 -0.014878 -0.019043 -0.104194
2.67008 9.76745 4.80649 0.044421 -0.066138 0.096584
4.58773 7.78485 2.08208 0.002065 0.037186 0.119000
4.59342 9.71452 3.45611 0.006105 0.050608 -0.080606
2.71642 13.57176 4.64584 -0.041845 0.890465 0.629681
4.65433 13.62397 3.33873 0.081752 0.033218 -0.026872
2.68553 11.60620 0.73494 0.037544 -0.047060 -0.032144
2.64418 5.81068 4.78731 -0.004362 0.021288 0.050025
4.60743 11.62404 2.08294 0.102951 -0.040165 0.002821
4.56028 5.79901 3.40630 -0.001264 -0.002689 -0.032254
2.67256 7.80210 6.12325 -0.009633 -0.024931 -0.110907
2.67908 9.72460 10.17292 -0.026784 -0.007739 0.078498
4.58823 7.80794 7.50514 -0.009598 -0.001143 0.103611
4.59086 9.78025 8.81708 0.002256 0.007909 -0.149255
2.67596 13.58421 10.31609 0.096036 -0.020856 0.062292
4.55916 13.65710 8.93947 0.153608 0.521273 -0.484324
2.67072 11.74626 6.12989 -0.017448 -0.269519 -0.122521
2.64545 5.79257 10.21516 -0.007107 0.009214 0.033911
4.59522 11.76377 7.48004 0.009980 -0.049950 0.241750
4.55981 5.81177 8.83236 -0.000938 0.017625 -0.046314
4.66712 16.68190 7.94254 0.406231 0.500499 0.578470
2.70196 14.98395 5.65841 -0.188030 -0.671523 -0.909782
0.84957 14.95266 2.30977 0.010412 -0.080371 0.008597
2.56249 4.50578 5.86008 0.012264 0.052084 -0.000753
0.64431 4.47934 2.34360 0.008460 0.048524 0.000305
2.78349 14.92077 0.49782 0.088271 -0.008968 0.050303
1.08270 15.23812 8.19460 0.275796 -1.191411 0.564143
2.56111 4.48165 0.44238 0.008140 0.042296 -0.000699
0.64719 4.52377 7.74581 0.010760 0.048043 0.006214
6.52257 15.03935 5.73032 -0.755233 -1.026483 -0.022804
4.69615 14.97117 2.31685 -0.012276 -0.182378 0.075446
6.39265 4.50996 5.86366 0.012591 0.039843 -0.001767
4.47808 4.48660 2.34348 0.007022 0.034935 -0.000578
6.59282 14.95626 0.47926 0.029214 -0.089367 -0.079065
4.50675 15.09432 8.01445 0.190155 -0.924379 0.498370
6.39316 4.48240 0.44110 0.002183 0.038951 0.000717
4.47757 4.51725 7.74799 0.010756 0.041796 0.005002
0.09421 15.01448 1.64059 -0.019646 0.074241 0.008876
7.15168 4.43565 6.51921 -0.005596 -0.012668 -0.006587
1.40127 4.39964 1.68806 -0.002990 -0.012382 0.005357
2.02126 15.02877 1.14329 -0.087720 0.069228 0.069710
0.24938 15.64829 7.95848 -0.710997 0.767744 -0.391169
7.14995 4.40225 1.09675 -0.002116 -0.012961 -0.003799
1.40729 4.44351 7.09190 -0.006055 -0.008142 0.011539
7.18787 15.70890 5.59189 0.743735 0.911336 -0.130788
3.93250 15.01886 1.65616 -0.021644 0.093763 -0.030077
3.32122 4.42826 6.51536 -0.008876 -0.005536 -0.008672
5.23469 4.40625 1.68780 -0.001736 -0.013542 0.003983
5.83627 15.03870 1.14161 -0.038131 0.050991 0.020444
3.31782 4.40305 1.09807 0.000727 -0.013510 -0.000939
5.23722 4.43964 7.09341 -0.002996 -0.011078 0.007396
3.20003 19.17831 7.22520 0.006905 -0.927851 -0.167416
3.70827 17.34673 6.64753 -0.619649 -0.227371 -0.011178
6.19212 17.20390 7.75951 -0.668619 -0.603575 0.240502
2.62433 17.23972 4.12741 0.176954 -0.373825 0.382487
4.14710 17.34733 9.29416 0.061284 -0.077902 0.070436
1.03136 17.02931 6.08644 0.725645 -0.401952 -0.343780
3.14333 20.08431 7.43642 -0.085262 0.898756 0.199756
4.71654 17.99971 5.87112 0.378865 0.674075 -1.177133
-----------------------------------------------------------------------------------
total drift: 0.043765 0.017321 0.010525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4503769149 eV
energy without entropy= -445.4536253336 energy(sigma->0) = -445.45145972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.712
3 0.723 0.927 0.057 1.708
4 0.722 0.935 0.063 1.719
5 0.705 0.918 0.151 1.774
6 0.707 0.933 0.151 1.791
7 0.724 0.936 0.059 1.719
8 0.706 0.914 0.147 1.767
9 0.723 0.945 0.060 1.728
10 0.706 0.916 0.147 1.769
11 0.627 0.933 0.462 2.022
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.921 0.060 1.704
16 0.708 0.918 0.146 1.773
17 0.707 0.917 0.145 1.769
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.913 0.147 1.766
22 0.723 0.927 0.057 1.708
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.708
25 0.722 0.931 0.062 1.715
26 0.712 0.904 0.134 1.750
27 0.708 0.930 0.150 1.787
28 0.723 0.951 0.061 1.735
29 0.706 0.914 0.147 1.767
30 0.723 0.942 0.060 1.725
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.935 0.063 1.719
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.708
36 0.708 0.943 0.154 1.806
37 0.707 0.901 0.141 1.749
38 0.722 0.935 0.059 1.715
39 0.706 0.916 0.147 1.770
40 0.722 0.926 0.057 1.705
41 0.706 0.914 0.147 1.767
42 0.629 0.954 0.484 2.066
43 1.243 2.945 0.006 4.194
44 1.248 2.930 0.009 4.187
45 1.247 2.930 0.009 4.186
46 1.247 2.930 0.009 4.186
47 1.247 2.936 0.009 4.193
48 1.255 2.921 0.011 4.187
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.247 2.944 0.011 4.201
52 1.249 2.929 0.009 4.187
53 1.247 2.930 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.248 2.931 0.009 4.188
56 1.237 2.964 0.005 4.206
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
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 0.139 0.006 0.000 0.145
63 0.157 0.006 0.000 0.164
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.157 0.006 0.000 0.164
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 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 0.148 0.008 0.001 0.156
74 0.989 2.074 0.022 3.084
75 1.475 3.741 0.005 5.221
76 1.476 3.741 0.006 5.222
77 1.475 3.748 0.006 5.229
78 1.474 3.741 0.005 5.220
79 1.472 3.756 0.008 5.236
80 1.492 3.651 0.011 5.154
--------------------------------------------------
tot 61.84 110.39 4.93 177.16
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 702.494
User time (sec): 701.034
System time (sec): 1.460
Elapsed time (sec): 702.528
Maximum memory used (kb): 1593336.
Average memory used (kb): N/A
Minor page faults: 161987
Major page faults: 0
Voluntary context switches: 7367