iterations/neb0_image06_iter55_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 20:30:43
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 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.36 22 2.37 1 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.065- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.319 0.655 0.521- 76 1.58 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.542 0.827- 48 1.67 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.39 17 2.40
21 0.096 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 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.609 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 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- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.351 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 40 2.36 20 2.37 23 2.37 26 2.37
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.353 0.593 0.518- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.602 0.766- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.048 0.620 0.722- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.938 0.621 0.518- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
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 0.684 0.175 0.654- 58 1.01
73 0.430 0.755 0.657- 79 0.96
74 0.473 0.687 0.617- 80 1.51 11 1.76 42 1.79
75 0.794 0.680 0.716- 42 1.59
76 0.315 0.681 0.388- 11 1.58
77 0.535 0.683 0.865- 42 1.59
78 0.127 0.669 0.574- 11 1.61
79 0.429 0.792 0.667- 73 0.96
80 0.609 0.699 0.521- 74 1.51
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)
0.849204280 0.307688460 0.063300330
0.849823520 0.385195980 0.444242250
0.099195520 0.307538200 0.192442130
0.099235570 0.383614900 0.318285450
0.856319340 0.540247220 0.437103100
0.102144440 0.537396770 0.307092240
0.850466080 0.459004020 0.065257170
0.845359320 0.229766420 0.442069850
0.099620650 0.458624770 0.192239060
0.095220110 0.229040070 0.314044380
0.318758920 0.655314650 0.521136550
0.849478280 0.308025370 0.565326110
0.849797400 0.384214450 0.938436840
0.099498370 0.309116450 0.693750520
0.100141350 0.387557850 0.812818440
0.851153720 0.538016640 0.947876620
0.105145030 0.542164730 0.826842750
0.851079090 0.463634110 0.563511200
0.845371990 0.229014300 0.942472910
0.099861150 0.466611770 0.692517230
0.095585710 0.230092100 0.815039370
0.349135010 0.307664060 0.063301610
0.349087980 0.385699460 0.443986410
0.599101100 0.307829270 0.192523630
0.599869110 0.383947340 0.318686920
0.354664100 0.537856090 0.429994310
0.608680690 0.538598240 0.308608810
0.351633310 0.458241840 0.068700270
0.345250450 0.229727170 0.441897610
0.602585730 0.459329770 0.193462420
0.595340560 0.229316900 0.314150020
0.348917580 0.308240310 0.564710770
0.349818250 0.384277070 0.939278160
0.598954900 0.308415420 0.693079390
0.599356000 0.386277240 0.812945400
0.351140870 0.536155900 0.952747810
0.597866910 0.539055950 0.824604590
0.349305270 0.463744430 0.564155820
0.345526480 0.228990210 0.942623470
0.600249990 0.464273690 0.690869970
0.595335590 0.229723150 0.814823770
0.601116150 0.658723970 0.738300890
0.352677290 0.593023190 0.518167080
0.110963320 0.590207400 0.211843390
0.334705180 0.178170730 0.540599480
0.084334700 0.177181530 0.216179220
0.364724930 0.589189990 0.046745430
0.143023000 0.601909070 0.766325720
0.334466430 0.177303950 0.040906760
0.084690080 0.179222240 0.714425520
0.857564250 0.592035390 0.533339160
0.613555920 0.591337620 0.213521520
0.834444430 0.178266850 0.540903900
0.584678690 0.177542350 0.216057620
0.860476260 0.590414490 0.044201270
0.593320930 0.595584310 0.742686560
0.834560860 0.177321360 0.040743140
0.584605840 0.178680210 0.714730060
0.012069070 0.593143930 0.150515240
0.933448540 0.175273060 0.601323650
0.183123320 0.173872290 0.155804270
0.263953840 0.593753540 0.105573060
0.048368460 0.619509790 0.722207800
0.933366440 0.173990770 0.101106000
0.183962190 0.175783360 0.654335380
0.937537770 0.621413180 0.517743520
0.513553010 0.593716770 0.152676940
0.433655810 0.174920980 0.600948300
0.683478260 0.174222870 0.155691840
0.761628310 0.594122550 0.105194180
0.433278130 0.174061310 0.101284030
0.683735290 0.175469930 0.654442460
0.430214410 0.754677660 0.657282240
0.472897800 0.686681870 0.617086650
0.794438720 0.679505300 0.716222340
0.314992410 0.681017810 0.387883730
0.535376470 0.683281630 0.864858820
0.127360860 0.669365740 0.573500470
0.428611380 0.792276230 0.667235190
0.608804280 0.699016330 0.520702800
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)
0.84920428 0.30768846 0.06330033
0.84982352 0.38519598 0.44424225
0.09919552 0.30753820 0.19244213
0.09923557 0.38361490 0.31828545
0.85631934 0.54024722 0.43710310
0.10214444 0.53739677 0.30709224
0.85046608 0.45900402 0.06525717
0.84535932 0.22976642 0.44206985
0.09962065 0.45862477 0.19223906
0.09522011 0.22904007 0.31404438
0.31875892 0.65531465 0.52113655
0.84947828 0.30802537 0.56532611
0.84979740 0.38421445 0.93843684
0.09949837 0.30911645 0.69375052
0.10014135 0.38755785 0.81281844
0.85115372 0.53801664 0.94787662
0.10514503 0.54216473 0.82684275
0.85107909 0.46363411 0.56351120
0.84537199 0.22901430 0.94247291
0.09986115 0.46661177 0.69251723
0.09558571 0.23009210 0.81503937
0.34913501 0.30766406 0.06330161
0.34908798 0.38569946 0.44398641
0.59910110 0.30782927 0.19252363
0.59986911 0.38394734 0.31868692
0.35466410 0.53785609 0.42999431
0.60868069 0.53859824 0.30860881
0.35163331 0.45824184 0.06870027
0.34525045 0.22972717 0.44189761
0.60258573 0.45932977 0.19346242
0.59534056 0.22931690 0.31415002
0.34891758 0.30824031 0.56471077
0.34981825 0.38427707 0.93927816
0.59895490 0.30841542 0.69307939
0.59935600 0.38627724 0.81294540
0.35114087 0.53615590 0.95274781
0.59786691 0.53905595 0.82460459
0.34930527 0.46374443 0.56415582
0.34552648 0.22899021 0.94262347
0.60024999 0.46427369 0.69086997
0.59533559 0.22972315 0.81482377
0.60111615 0.65872397 0.73830089
0.35267729 0.59302319 0.51816708
0.11096332 0.59020740 0.21184339
0.33470518 0.17817073 0.54059948
0.08433470 0.17718153 0.21617922
0.36472493 0.58918999 0.04674543
0.14302300 0.60190907 0.76632572
0.33446643 0.17730395 0.04090676
0.08469008 0.17922224 0.71442552
0.85756425 0.59203539 0.53333916
0.61355592 0.59133762 0.21352152
0.83444443 0.17826685 0.54090390
0.58467869 0.17754235 0.21605762
0.86047626 0.59041449 0.04420127
0.59332093 0.59558431 0.74268656
0.83456086 0.17732136 0.04074314
0.58460584 0.17868021 0.71473006
0.01206907 0.59314393 0.15051524
0.93344854 0.17527306 0.60132365
0.18312332 0.17387229 0.15580427
0.26395384 0.59375354 0.10557306
0.04836846 0.61950979 0.72220780
0.93336644 0.17399077 0.10110600
0.18396219 0.17578336 0.65433538
0.93753777 0.62141318 0.51774352
0.51355301 0.59371677 0.15267694
0.43365581 0.17492098 0.60094830
0.68347826 0.17422287 0.15569184
0.76162831 0.59412255 0.10519418
0.43327813 0.17406131 0.10128403
0.68373529 0.17546993 0.65444246
0.43021441 0.75467766 0.65728224
0.47289780 0.68668187 0.61708665
0.79443872 0.67950530 0.71622234
0.31499241 0.68101781 0.38788373
0.53537647 0.68328163 0.86485882
0.12736086 0.66936574 0.57350047
0.42861138 0.79227623 0.66723519
0.60880428 0.69901633 0.52070280
position of ions in cartesian coordinates (Angst):
6.50753732 7.79257948 0.68600213
6.51228262 9.75555043 4.81436877
0.76014519 7.78877396 2.08554540
0.76045210 9.71550768 3.44934218
6.56206073 13.68240914 4.73699994
0.78274306 13.61021808 3.32803845
6.51720662 11.62482761 0.70720892
6.47807301 5.81911031 4.79082590
0.76340300 11.61522265 2.08334468
0.72968122 5.80071462 3.40338060
2.44268148 16.59662989 5.64769229
6.50963701 7.80111213 6.12658604
6.51208246 9.73069200 10.17008403
0.76246596 7.82874504 7.51835476
0.76739318 9.81536762 8.80872477
6.52247607 13.62591703 10.27238538
0.80573688 13.73097238 8.96070986
6.52190417 11.74209020 6.10691739
6.47817010 5.80006196 10.21382397
0.76524598 11.81750301 7.50498928
0.73248285 5.82735854 8.83279356
2.67545650 7.79196152 0.68601601
2.67509610 9.76830166 4.81159616
4.59097164 7.79614566 2.08642863
4.59685698 9.72392712 3.45369301
2.71782646 13.62185091 4.65996014
4.66438100 13.64064675 3.34447391
2.69460122 11.60552449 0.74452269
2.64568872 5.81811625 4.78895929
4.61767471 11.63307762 2.09660255
4.56215425 5.80772567 3.40452545
2.67379031 7.80655574 6.11991744
2.68069223 9.73227793 10.17920163
4.58985129 7.81099061 7.51108155
4.59292496 9.78293464 8.81010067
2.69082760 13.57879155 10.32517573
4.58151392 13.65223880 8.93645434
2.67676121 11.74488418 6.11390330
2.64780397 5.79945186 10.21545563
4.59977570 11.75828833 7.48713749
4.56211616 5.81801444 8.83045705
4.60641317 16.68297501 8.00115870
2.70260134 15.01902391 5.61551137
0.85032302 14.94771065 2.29580190
2.56487926 4.51238754 5.85861712
0.64626524 4.48733487 2.34279041
2.79492361 14.92194352 0.50659238
1.09599955 15.24406949 8.30487107
2.56304970 4.49043530 0.44331719
0.64898855 4.53901829 7.74241511
6.57160060 14.99400669 5.77993515
4.70174037 14.97633483 2.31398823
6.39443111 4.51482190 5.86191620
4.48045127 4.49647306 2.34147260
6.59391563 14.95295546 0.47902066
4.54667762 15.08388735 8.04868735
6.39532333 4.49087623 0.44154400
4.47989301 4.52529073 7.74571549
0.09248649 15.02208180 1.63117279
7.15310951 4.43900057 6.51670074
1.40329231 4.40352439 1.68849138
2.02270467 15.03752090 1.14412270
0.37065235 15.68982884 7.82675370
7.15248037 4.40652504 1.09571201
1.40972066 4.45192453 7.09120264
7.18444569 15.73803448 5.61092114
3.93540807 15.03658966 1.65459969
3.32314784 4.43008372 6.51263297
5.23756225 4.41240325 1.68727295
5.83643390 15.04686653 1.14001668
3.32025364 4.40831155 1.09764137
5.23953190 4.44398654 7.09236309
3.29677605 19.11311735 7.12313853
3.62386313 17.39104238 6.68752847
6.08786336 17.20928713 7.76188772
2.41381834 17.24759326 4.20359683
4.10264343 17.30492722 9.37269990
0.97597901 16.95249060 6.21517370
3.28449187 20.06534626 7.23100124
4.66532808 17.70342738 5.64299163
--------------------------------------------------------------------------------------------------------
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 810238. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9223. 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 2369
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101029E+04 (-0.1160377E+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 = 23436.17950520
-Hartree energ DENC = -37613.16641201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29972710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02604757
eigenvalues EBANDS = -532.34502227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.02910334 eV
energy without entropy = 2101.05515091 energy(sigma->0) = 2101.03778587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238713E+04 (-0.2151119E+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 = 23436.17950520
-Hartree energ DENC = -37613.16641201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29972710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00617553
eigenvalues EBANDS = -2771.08979327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.68344456 eV
energy without entropy = -137.68962008 energy(sigma->0) = -137.68550306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3245625E+03 (-0.3213029E+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 = 23436.17950520
-Hartree energ DENC = -37613.16641201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29972710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00328791
eigenvalues EBANDS = -3095.64943852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.24597743 eV
energy without entropy = -462.24926534 energy(sigma->0) = -462.24707340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1255686E+02 (-0.1249362E+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 = 23436.17950520
-Hartree energ DENC = -37613.16641201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29972710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346427
eigenvalues EBANDS = -3108.20647465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.80283720 eV
energy without entropy = -474.80630147 energy(sigma->0) = -474.80399196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4538892E+00 (-0.4535310E+00)
number of electron 326.0000086 magnetization
augmentation part 11.8096113 magnetization
Broyden mixing:
rms(total) = 0.42115E+01 rms(broyden)= 0.42073E+01
rms(prec ) = 0.43655E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -37613.16641201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29972710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347179
eigenvalues EBANDS = -3108.66037140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25672642 eV
energy without entropy = -475.26019822 energy(sigma->0) = -475.25788369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2922803E+02 (-0.1257332E+02)
number of electron 326.0000080 magnetization
augmentation part 9.4756700 magnetization
Broyden mixing:
rms(total) = 0.24829E+01 rms(broyden)= 0.24820E+01
rms(prec ) = 0.25095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38004.78743228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14432844
PAW double counting = 19894.11021704 -19224.63578687
entropy T*S EENTRO = 0.00388299
eigenvalues EBANDS = -2706.92528413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02869538 eV
energy without entropy = -446.03257838 energy(sigma->0) = -446.02998972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1511654E+00 (-0.1574896E+01)
number of electron 326.0000080 magnetization
augmentation part 8.9182953 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01
rms(prec ) = 0.10753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
1.1983 1.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38072.80118504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00217916
PAW double counting = 28244.92506355 -27575.51590827
entropy T*S EENTRO = 0.00330994
eigenvalues EBANDS = -2644.85469952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17986077 eV
energy without entropy = -446.18317071 energy(sigma->0) = -446.18096408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4994900E+00 (-0.1858058E+00)
number of electron 326.0000081 magnetization
augmentation part 9.1403882 magnetization
Broyden mixing:
rms(total) = 0.44722E+00 rms(broyden)= 0.44718E+00
rms(prec ) = 0.46066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
1.0402 1.0402 2.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38087.42900469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93574864
PAW double counting = 31608.97395136 -30939.31226907
entropy T*S EENTRO = 0.00317589
eigenvalues EBANDS = -2631.91335226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68037073 eV
energy without entropy = -445.68354662 energy(sigma->0) = -445.68142936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5098548E-01 (-0.5123837E-01)
number of electron 326.0000081 magnetization
augmentation part 9.1970303 magnetization
Broyden mixing:
rms(total) = 0.84658E-01 rms(broyden)= 0.84619E-01
rms(prec ) = 0.89956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.5006 1.0904 1.0904 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38134.12773230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07544175
PAW double counting = 34630.10552608 -33960.64588529
entropy T*S EENTRO = 0.00320073
eigenvalues EBANDS = -2589.10131562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62938525 eV
energy without entropy = -445.63258598 energy(sigma->0) = -445.63045216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9010198E-02 (-0.1250922E-01)
number of electron 326.0000081 magnetization
augmentation part 9.1530009 magnetization
Broyden mixing:
rms(total) = 0.49960E-01 rms(broyden)= 0.49921E-01
rms(prec ) = 0.53645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.4155 1.7470 0.9737 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38144.92280842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83185465
PAW double counting = 35018.45810425 -34348.95922089
entropy T*S EENTRO = 0.00319196
eigenvalues EBANDS = -2579.11089641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63839545 eV
energy without entropy = -445.64158741 energy(sigma->0) = -445.63945943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4265215E-02 (-0.2029847E-02)
number of electron 326.0000081 magnetization
augmentation part 9.1666334 magnetization
Broyden mixing:
rms(total) = 0.19152E-01 rms(broyden)= 0.19135E-01
rms(prec ) = 0.22806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.5218 1.9247 0.9846 1.0813 1.0411 1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38144.00081759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71428406
PAW double counting = 34878.47469099 -34208.84964429
entropy T*S EENTRO = 0.00317851
eigenvalues EBANDS = -2580.04573175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64266066 eV
energy without entropy = -445.64583917 energy(sigma->0) = -445.64372017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2304701E-02 (-0.5450054E-03)
number of electron 326.0000081 magnetization
augmentation part 9.1698183 magnetization
Broyden mixing:
rms(total) = 0.11512E-01 rms(broyden)= 0.11507E-01
rms(prec ) = 0.14798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.8025 2.4597 0.9409 1.1066 1.1066 1.0396 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38146.43342593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86658320
PAW double counting = 34874.31160803 -34204.68751143
entropy T*S EENTRO = 0.00317725
eigenvalues EBANDS = -2577.76677590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64496536 eV
energy without entropy = -445.64814262 energy(sigma->0) = -445.64602445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2540662E-02 (-0.3299769E-03)
number of electron 326.0000081 magnetization
augmentation part 9.1641015 magnetization
Broyden mixing:
rms(total) = 0.67775E-02 rms(broyden)= 0.67713E-02
rms(prec ) = 0.91614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.6857 2.3563 1.0260 1.0260 1.0678 1.0678 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.36767177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97041703
PAW double counting = 34852.27035074 -34182.63809489
entropy T*S EENTRO = 0.00317314
eigenvalues EBANDS = -2575.94705968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64750603 eV
energy without entropy = -445.65067916 energy(sigma->0) = -445.64856374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7473204E-03 (-0.4909373E-04)
number of electron 326.0000081 magnetization
augmentation part 9.1667497 magnetization
Broyden mixing:
rms(total) = 0.47948E-02 rms(broyden)= 0.47926E-02
rms(prec ) = 0.73552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.7875 2.2684 1.5590 1.0405 1.0405 1.1167 1.1167 0.9694 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.18475818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96083848
PAW double counting = 34847.22506954 -34177.59430971
entropy T*S EENTRO = 0.00317323
eigenvalues EBANDS = -2576.11964613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64825335 eV
energy without entropy = -445.65142658 energy(sigma->0) = -445.64931109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2065133E-02 (-0.5424758E-04)
number of electron 326.0000081 magnetization
augmentation part 9.1667390 magnetization
Broyden mixing:
rms(total) = 0.32194E-02 rms(broyden)= 0.32165E-02
rms(prec ) = 0.50949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
3.3546 2.4368 2.2431 0.9960 0.9960 1.0578 1.0578 1.0916 0.8968 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.62463876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98951568
PAW double counting = 34838.90981023 -34169.28951314
entropy T*S EENTRO = 0.00317312
eigenvalues EBANDS = -2575.70004502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65031848 eV
energy without entropy = -445.65349160 energy(sigma->0) = -445.65137619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2336736E-02 (-0.4266432E-04)
number of electron 326.0000081 magnetization
augmentation part 9.1673967 magnetization
Broyden mixing:
rms(total) = 0.31892E-02 rms(broyden)= 0.31880E-02
rms(prec ) = 0.38996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
3.7760 2.5039 2.5039 1.0049 1.0049 1.0375 1.0375 1.0630 1.0630 0.9826
0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.71444986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99643405
PAW double counting = 34827.82980325 -34158.21107090
entropy T*S EENTRO = 0.00317192
eigenvalues EBANDS = -2575.61792308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65265522 eV
energy without entropy = -445.65582714 energy(sigma->0) = -445.65371252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1051134E-02 (-0.2959816E-04)
number of electron 326.0000081 magnetization
augmentation part 9.1685928 magnetization
Broyden mixing:
rms(total) = 0.19695E-02 rms(broyden)= 0.19676E-02
rms(prec ) = 0.23940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
4.1289 2.5318 2.5318 1.1736 1.1736 1.0542 1.0542 1.0071 0.9841 0.9841
0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.55775175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99543065
PAW double counting = 34833.58346041 -34163.96400327
entropy T*S EENTRO = 0.00317169
eigenvalues EBANDS = -2575.77539348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65370635 eV
energy without entropy = -445.65687804 energy(sigma->0) = -445.65476358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5662702E-03 (-0.1708755E-04)
number of electron 326.0000081 magnetization
augmentation part 9.1681603 magnetization
Broyden mixing:
rms(total) = 0.23050E-02 rms(broyden)= 0.23033E-02
rms(prec ) = 0.25254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
5.1278 2.7377 2.2629 1.9428 1.0066 1.0066 1.0006 1.0006 1.0771 1.0771
1.0177 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.37718744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99535195
PAW double counting = 34842.30718150 -34172.68747291
entropy T*S EENTRO = 0.00317174
eigenvalues EBANDS = -2575.95669687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65427262 eV
energy without entropy = -445.65744436 energy(sigma->0) = -445.65532987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2506455E-03 (-0.4514886E-05)
number of electron 326.0000081 magnetization
augmentation part 9.1679287 magnetization
Broyden mixing:
rms(total) = 0.16043E-02 rms(broyden)= 0.16040E-02
rms(prec ) = 0.17463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
6.3358 2.9910 2.3775 2.3775 1.0482 1.0482 0.9481 0.9481 0.9806 0.9806
1.0182 1.0182 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.21208200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99223236
PAW double counting = 34843.91029680 -34174.29000655
entropy T*S EENTRO = 0.00317186
eigenvalues EBANDS = -2576.11951515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65452327 eV
energy without entropy = -445.65769513 energy(sigma->0) = -445.65558055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1375909E-03 (-0.5413688E-05)
number of electron 326.0000081 magnetization
augmentation part 9.1680337 magnetization
Broyden mixing:
rms(total) = 0.55524E-03 rms(broyden)= 0.55350E-03
rms(prec ) = 0.64800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
6.6484 3.0388 2.3740 2.3740 1.0484 1.0484 0.9977 0.9977 1.0728 1.0728
0.9713 0.9713 0.9582 0.8715 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38148.02593298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98916785
PAW double counting = 34845.62853393 -34176.00697004
entropy T*S EENTRO = 0.00317207
eigenvalues EBANDS = -2576.30401110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65466086 eV
energy without entropy = -445.65783292 energy(sigma->0) = -445.65571821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4393853E-04 (-0.7372768E-06)
number of electron 326.0000081 magnetization
augmentation part 9.1678010 magnetization
Broyden mixing:
rms(total) = 0.41107E-03 rms(broyden)= 0.41089E-03
rms(prec ) = 0.48814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
6.8450 3.0830 2.4376 2.3147 1.0690 1.0690 1.2526 1.2526 0.9834 0.9834
0.9635 0.9635 0.8818 0.8818 0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38147.96391731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98938283
PAW double counting = 34845.11511189 -34175.49381685
entropy T*S EENTRO = 0.00317207
eigenvalues EBANDS = -2576.36601683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65470480 eV
energy without entropy = -445.65787687 energy(sigma->0) = -445.65576215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4017643E-04 (-0.3214222E-06)
number of electron 326.0000081 magnetization
augmentation part 9.1677625 magnetization
Broyden mixing:
rms(total) = 0.30262E-03 rms(broyden)= 0.30254E-03
rms(prec ) = 0.36334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
7.3425 3.1236 2.4439 2.4439 1.7175 1.0377 1.0377 1.0085 1.0085 1.1261
1.1261 1.0517 1.0517 0.9412 0.9412 0.8076 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38147.88377300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98902859
PAW double counting = 34844.03938547 -34174.41791262
entropy T*S EENTRO = 0.00317205
eigenvalues EBANDS = -2576.44602487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65474497 eV
energy without entropy = -445.65791702 energy(sigma->0) = -445.65580232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3603373E-04 (-0.2042710E-06)
number of electron 326.0000081 magnetization
augmentation part 9.1677680 magnetization
Broyden mixing:
rms(total) = 0.20020E-03 rms(broyden)= 0.20015E-03
rms(prec ) = 0.23911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
7.6168 3.5841 2.6054 2.3019 2.3019 1.0653 1.0653 1.2115 1.2115 0.9876
0.9876 0.9471 0.9471 0.9953 0.9953 0.9476 0.8095 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38147.78507511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98834701
PAW double counting = 34842.37383429 -34172.75243844
entropy T*S EENTRO = 0.00317201
eigenvalues EBANDS = -2576.54400017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65478101 eV
energy without entropy = -445.65795302 energy(sigma->0) = -445.65583834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2018175E-04 (-0.2498767E-06)
number of electron 326.0000081 magnetization
augmentation part 9.1678190 magnetization
Broyden mixing:
rms(total) = 0.15895E-03 rms(broyden)= 0.15881E-03
rms(prec ) = 0.17748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7315
7.7536 3.8057 2.8110 2.3177 2.3177 1.0434 1.0434 1.1462 1.1462 0.9966
0.9966 1.1292 1.1292 0.8945 0.8945 0.9118 0.9118 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38147.70379170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98748264
PAW double counting = 34841.81068412 -34172.18947679
entropy T*S EENTRO = 0.00317199
eigenvalues EBANDS = -2576.62425085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65480119 eV
energy without entropy = -445.65797318 energy(sigma->0) = -445.65585852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.7644740E-05 (-0.1242157E-06)
number of electron 326.0000081 magnetization
augmentation part 9.1678190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.17950520
-Hartree energ DENC = -38147.67859390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98781589
PAW double counting = 34842.01437514 -34172.39317632
entropy T*S EENTRO = 0.00317198
eigenvalues EBANDS = -2576.64978104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65480883 eV
energy without entropy = -445.65798082 energy(sigma->0) = -445.65586616
--------------------------------------------------------------------------------------------------------
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 -89.3061 2 -89.3419 3 -89.3027 4 -89.3222 5 -89.6508
6 -89.6085 7 -89.2206 8 -89.6587 9 -89.2193 10 -89.6530
11 -91.5122 12 -89.2646 13 -89.3160 14 -89.2837 15 -89.3816
16 -89.5938 17 -89.5887 18 -89.3463 19 -89.6518 20 -89.3735
21 -89.6627 22 -89.2992 23 -89.3664 24 -89.3074 25 -89.3246
26 -89.8313 27 -89.6022 28 -89.1839 29 -89.6623 30 -89.2188
31 -89.6531 32 -89.2745 33 -89.3224 34 -89.2770 35 -89.3708
36 -89.5128 37 -89.8326 38 -89.3822 39 -89.6475 40 -89.3986
41 -89.6602 42 -91.3455 43 -77.0003 44 -76.5038 45 -76.4731
46 -76.4745 47 -76.4387 48 -76.4157 49 -76.4738 50 -76.4780
51 -76.4996 52 -76.4763 53 -76.4654 54 -76.4735 55 -76.4864
56 -76.8931 57 -76.4778 58 -76.4693 59 -39.7108 60 -39.7856
61 -39.8151 62 -39.6950 63 -40.3944 64 -39.8163 65 -39.7891
66 -40.5540 67 -39.6389 68 -39.7952 69 -39.8136 70 -39.7000
71 -39.8140 72 -39.7827 73 -39.3615 74 -71.1134 75 -81.4757
76 -81.4467 77 -81.2940 78 -81.9019 79 -79.0862 80 -81.8252
E-fermi : -0.0659 XC(G=0): -5.5283 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2448 2.00000
2 -26.0040 2.00000
3 -25.7515 2.00000
4 -25.4959 2.00000
5 -25.3156 2.00000
6 -23.4460 2.00000
7 -21.2761 2.00000
8 -21.2062 2.00000
9 -21.1630 2.00000
10 -21.0875 2.00000
11 -20.9261 2.00000
12 -20.7797 2.00000
13 -20.7000 2.00000
14 -20.6833 2.00000
15 -20.6777 2.00000
16 -20.6754 2.00000
17 -20.6741 2.00000
18 -20.6702 2.00000
19 -20.6672 2.00000
20 -20.2388 2.00000
21 -20.1782 2.00000
22 -20.1366 2.00000
23 -16.6070 2.00000
24 -11.8889 2.00000
25 -11.2754 2.00000
26 -11.0838 2.00000
27 -10.8231 2.00000
28 -10.7705 2.00000
29 -10.6157 2.00000
30 -10.3766 2.00000
31 -10.3097 2.00000
32 -10.2086 2.00000
33 -10.0798 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
19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
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 29664.16802-35090.38758 28862.33348 76.99826 -38.27063 -43.60683
Hartree 34056.86092-28785.23058 32875.94557 21.35099 -2.27598 14.34170
E(xc) -1328.72471 -1329.88945 -1327.49467 0.25597 -0.06856 -0.18117
Local -67978.77816 59605.78915-65964.54023 -94.32834 30.78995 10.48118
n-local 904.47634 905.52338 906.33732 0.33595 -2.01458 -1.31789
augment -25.33398 -19.53006 -23.44344 -0.56106 0.87654 2.95095
Kinetic 4562.79024 4550.54964 4505.74127 -4.59394 10.71728 16.85763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.0153282 -18.6188509 -20.5640407 -0.5421708 -0.2459818 -0.4744158
in kB 0.0116764 -14.1830436 -15.6648059 -0.4130025 -0.1873784 -0.3613896
external PRESSURE = -9.9453910 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)
-----------------------------------------------------------------------------------
6.50754 7.79258 0.68600 0.001584 0.010135 0.020927
6.51228 9.75555 4.81437 -0.009064 -0.013327 -0.027095
0.76015 7.78877 2.08555 -0.000036 -0.005040 -0.007722
0.76045 9.71551 3.44934 -0.007495 -0.005426 0.042483
6.56206 13.68241 4.73700 0.005328 -0.048416 -0.047445
0.78274 13.61022 3.32804 0.041029 0.001196 0.031334
6.51721 11.62483 0.70721 0.000847 0.028384 -0.030290
6.47807 5.81911 4.79083 0.002616 -0.000232 -0.014072
0.76340 11.61522 2.08334 -0.014993 -0.021615 -0.064768
0.72968 5.80071 3.40338 0.002972 0.012038 0.015861
2.44268 16.59663 5.64769 -0.187476 0.194126 0.072392
6.50964 7.80111 6.12659 0.007202 -0.008632 0.023043
6.51208 9.73069 10.17008 0.004149 -0.000806 -0.049183
0.76247 7.82875 7.51835 0.005485 -0.004863 -0.026216
0.76739 9.81537 8.80872 -0.009056 -0.025583 0.027753
6.52248 13.62592 10.27239 -0.006360 0.018525 -0.001700
0.80574 13.73097 8.96071 0.060283 -0.026454 0.000977
6.52190 11.74209 6.10692 -0.007864 -0.004904 0.032551
6.47817 5.80006 10.21382 0.003794 0.008669 -0.012505
0.76525 11.81750 7.50499 -0.012821 -0.053631 0.012861
0.73248 5.82736 8.83279 0.004584 0.014286 0.009757
2.67546 7.79196 0.68602 0.003764 -0.012085 0.025601
2.67510 9.76830 4.81160 0.015939 -0.066283 -0.062984
4.59097 7.79615 2.08643 0.000531 0.005171 -0.005979
4.59686 9.72393 3.45369 0.013105 0.005198 0.034670
2.71783 13.62185 4.65996 -0.033274 0.083918 0.037432
4.66438 13.64065 3.34447 -0.056933 0.007802 0.082222
2.69460 11.60552 0.74452 0.021075 -0.017370 0.044076
2.64569 5.81812 4.78896 -0.002242 0.010532 -0.014570
4.61767 11.63308 2.09660 0.026311 -0.008886 -0.030835
4.56215 5.80773 3.40453 0.000678 0.008402 0.009338
2.67379 7.80656 6.11992 -0.003235 -0.028635 0.028077
2.68069 9.73228 10.17920 -0.003984 -0.013809 -0.049663
4.58985 7.81099 7.51108 -0.000866 -0.007549 -0.031650
4.59292 9.78293 8.81010 0.012291 -0.010666 0.048572
2.69083 13.57879 10.32518 0.080207 0.035981 0.000408
4.58151 13.65224 8.93645 0.064662 0.052437 -0.011189
2.67676 11.74488 6.11390 0.003450 0.012463 0.032114
2.64780 5.79945 10.21546 0.000188 0.002049 -0.012659
4.59978 11.75829 7.48714 0.007877 0.015869 0.004492
4.56212 5.81801 8.83046 0.000693 -0.001031 0.018333
4.60641 16.68298 8.00116 -0.050803 0.153628 0.067840
2.70260 15.01902 5.61551 -0.115769 -0.133989 -0.195341
0.85032 14.94771 2.29580 -0.003611 -0.046492 0.036702
2.56488 4.51239 5.85862 -0.006784 0.021605 0.004319
0.64627 4.48733 2.34279 -0.002262 0.017697 0.000669
2.79492 14.92194 0.50659 0.029701 -0.021236 0.028600
1.09600 15.24407 8.30487 -0.220794 -0.170910 -0.098133
2.56305 4.49044 0.44332 -0.002429 0.009080 -0.000214
0.64899 4.53902 7.74242 -0.003341 0.019641 0.001664
6.57160 14.99401 5.77994 0.112091 0.096467 -0.006305
4.70174 14.97633 2.31399 0.027601 -0.044572 0.018905
6.39443 4.51482 5.86192 -0.002540 0.008124 0.000380
4.48045 4.49647 2.34147 -0.002674 0.012892 0.001842
6.59392 14.95296 0.47902 0.016740 0.009022 -0.014835
4.54668 15.08389 8.04869 -0.045036 -0.161256 0.051945
6.39532 4.49088 0.44154 -0.001328 0.012150 -0.002990
4.47989 4.52529 7.74572 -0.002245 0.010904 0.001088
0.09249 15.02208 1.63117 -0.028272 0.036979 -0.001934
7.15311 4.43900 6.51670 0.007228 -0.001986 0.003389
1.40329 4.40352 1.68849 0.006267 0.002064 -0.000561
2.02270 15.03752 1.14412 -0.012563 0.011532 0.015056
0.37065 15.68983 7.82675 0.001604 0.018425 0.077090
7.15248 4.40653 1.09571 0.004704 0.000260 0.001338
1.40972 4.45192 7.09120 0.006916 0.004105 -0.001047
7.18445 15.73803 5.61092 -0.197916 -0.059888 -0.030169
3.93541 15.03659 1.65460 -0.016347 0.019439 -0.007598
3.32315 4.43008 6.51263 0.008388 0.006491 0.003233
5.23756 4.41240 1.68727 0.004858 -0.000510 -0.001981
5.83643 15.04687 1.14002 -0.025102 0.006622 0.012223
3.32025 4.40831 1.09764 0.005926 -0.000034 0.001944
5.23953 4.44399 7.09236 0.007823 -0.002045 -0.002049
3.29678 19.11312 7.12314 0.012654 0.124383 -0.062060
3.62386 17.39104 6.68753 0.663875 0.148282 -0.411570
6.08786 17.20929 7.76189 0.092952 -0.070294 0.113639
2.41382 17.24759 4.20360 0.218062 0.027658 -0.037275
4.10264 17.30493 9.37270 -0.139532 0.019339 -0.082902
0.97598 16.95249 6.21517 0.107277 -0.080335 0.000810
3.28449 20.06535 7.23100 -0.054756 -0.043452 0.044832
4.66533 17.70343 5.64299 -0.435504 -0.101732 0.314708
-----------------------------------------------------------------------------------
total drift: 0.040549 0.035417 0.055766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6548088327 eV
energy without entropy= -445.6579808173 energy(sigma->0) = -445.65586616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.924 0.156 1.785
6 0.707 0.932 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.770
11 0.630 0.955 0.487 2.071
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.921 0.060 1.704
16 0.709 0.926 0.149 1.783
17 0.706 0.925 0.156 1.787
18 0.723 0.929 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.056 1.699
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.929 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.718
26 0.709 0.911 0.147 1.767
27 0.708 0.928 0.151 1.787
28 0.723 0.951 0.061 1.735
29 0.706 0.915 0.147 1.768
30 0.723 0.944 0.060 1.727
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.708 0.939 0.151 1.798
37 0.706 0.908 0.150 1.764
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.627 0.954 0.490 2.070
43 1.239 2.968 0.006 4.212
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.930 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.935 0.010 4.191
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 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 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.007 0.001 0.147
74 1.005 2.024 0.017 3.046
75 1.474 3.753 0.006 5.233
76 1.475 3.749 0.006 5.230
77 1.476 3.747 0.006 5.228
78 1.473 3.753 0.005 5.232
79 1.472 3.746 0.008 5.225
80 1.495 3.623 0.008 5.126
--------------------------------------------------
tot 61.82 110.44 4.99 177.24
total amount of memory used by VASP MPI-rank0 810238. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9223. 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): 715.722
User time (sec): 714.162
System time (sec): 1.560
Elapsed time (sec): 715.849
Maximum memory used (kb): 1581196.
Average memory used (kb): N/A
Minor page faults: 159365
Major page faults: 0
Voluntary context switches: 7675