iterations/neb0_image01_iter44_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 18:05:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.522- 76 1.61 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.363 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.97 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.635- 73 1.04 42 1.68 11 1.69
75 0.808 0.672 0.722- 42 1.62
76 0.391 0.680 0.388- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847879540 0.306669010 0.063449490
0.848075490 0.385059370 0.444807520
0.097726590 0.306702430 0.193196430
0.097985380 0.382978230 0.318074160
0.853447240 0.540707140 0.435003960
0.103103060 0.537186790 0.308795600
0.849593040 0.458165000 0.064709480
0.844301920 0.228859560 0.441991040
0.099122560 0.458262750 0.193167800
0.094339770 0.228207280 0.314202480
0.345559980 0.656956100 0.521571770
0.847787020 0.307324920 0.564260430
0.849073890 0.383074810 0.939018950
0.097934360 0.307425410 0.693083520
0.098968820 0.385353430 0.812076320
0.849928070 0.536925670 0.948690800
0.098792750 0.540812530 0.822238820
0.849756840 0.463903830 0.563254970
0.844255530 0.228114510 0.942737310
0.098676160 0.464135360 0.693189470
0.094281360 0.228868550 0.814957290
0.347699250 0.306623000 0.063507860
0.348262740 0.384992720 0.444577250
0.597755160 0.306573190 0.193004000
0.598388340 0.382833480 0.317752890
0.355504000 0.538951140 0.432951740
0.605517150 0.536886270 0.307128850
0.348645510 0.457890530 0.065635850
0.344460560 0.228793740 0.441958570
0.599837760 0.457994170 0.192273090
0.594388160 0.228108360 0.314034560
0.348026460 0.307281180 0.564197600
0.348488690 0.383031570 0.939265060
0.597894550 0.307426470 0.693312700
0.598729760 0.385216870 0.812612760
0.347274470 0.536514120 0.950252300
0.596826650 0.538810700 0.824762740
0.349013450 0.463443470 0.563979830
0.344125950 0.228063040 0.942825040
0.599499130 0.463560930 0.692566770
0.594195660 0.228866030 0.815075130
0.603262660 0.657752940 0.740880540
0.362816950 0.592924060 0.517916180
0.111444870 0.589572240 0.213046220
0.333509650 0.177650680 0.541555130
0.083301500 0.176554430 0.216026080
0.360950640 0.588599860 0.046112280
0.111669870 0.596386100 0.742483850
0.333252320 0.176438240 0.041067610
0.083495590 0.177860440 0.714963100
0.842833620 0.595649180 0.517518730
0.613589270 0.588893320 0.210722080
0.833430260 0.177776010 0.541742470
0.583447350 0.176425960 0.215948220
0.861743480 0.589259030 0.044363080
0.592013790 0.593675660 0.743015490
0.833480860 0.176511270 0.041032780
0.583429500 0.177880670 0.715041170
0.011630490 0.593021140 0.152718270
0.932738990 0.174518490 0.601922300
0.182309540 0.173105040 0.155825200
0.261393580 0.593165860 0.106094160
0.015722960 0.621192730 0.740693780
0.932411900 0.173170570 0.101343930
0.182845590 0.174537750 0.654859600
0.939864640 0.620903720 0.517979060
0.512379960 0.592848800 0.151608580
0.432743810 0.174381610 0.601774660
0.682397800 0.173032250 0.155687560
0.761919620 0.593254210 0.104714930
0.432279290 0.173033480 0.101268410
0.682795350 0.174606400 0.654918230
0.457921810 0.724909830 0.640182580
0.468295190 0.683884840 0.634555650
0.807592210 0.672251220 0.721536580
0.390646960 0.680385270 0.387627800
0.562301680 0.681158460 0.874858850
0.140522170 0.670580160 0.536414470
0.423509930 0.793525730 0.666184320
0.579024260 0.795603030 0.563895180
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)
0.84787954 0.30666901 0.06344949
0.84807549 0.38505937 0.44480752
0.09772659 0.30670243 0.19319643
0.09798538 0.38297823 0.31807416
0.85344724 0.54070714 0.43500396
0.10310306 0.53718679 0.30879560
0.84959304 0.45816500 0.06470948
0.84430192 0.22885956 0.44199104
0.09912256 0.45826275 0.19316780
0.09433977 0.22820728 0.31420248
0.34555998 0.65695610 0.52157177
0.84778702 0.30732492 0.56426043
0.84907389 0.38307481 0.93901895
0.09793436 0.30742541 0.69308352
0.09896882 0.38535343 0.81207632
0.84992807 0.53692567 0.94869080
0.09879275 0.54081253 0.82223882
0.84975684 0.46390383 0.56325497
0.84425553 0.22811451 0.94273731
0.09867616 0.46413536 0.69318947
0.09428136 0.22886855 0.81495729
0.34769925 0.30662300 0.06350786
0.34826274 0.38499272 0.44457725
0.59775516 0.30657319 0.19300400
0.59838834 0.38283348 0.31775289
0.35550400 0.53895114 0.43295174
0.60551715 0.53688627 0.30712885
0.34864551 0.45789053 0.06563585
0.34446056 0.22879374 0.44195857
0.59983776 0.45799417 0.19227309
0.59438816 0.22810836 0.31403456
0.34802646 0.30728118 0.56419760
0.34848869 0.38303157 0.93926506
0.59789455 0.30742647 0.69331270
0.59872976 0.38521687 0.81261276
0.34727447 0.53651412 0.95025230
0.59682665 0.53881070 0.82476274
0.34901345 0.46344347 0.56397983
0.34412595 0.22806304 0.94282504
0.59949913 0.46356093 0.69256677
0.59419566 0.22886603 0.81507513
0.60326266 0.65775294 0.74088054
0.36281695 0.59292406 0.51791618
0.11144487 0.58957224 0.21304622
0.33350965 0.17765068 0.54155513
0.08330150 0.17655443 0.21602608
0.36095064 0.58859986 0.04611228
0.11166987 0.59638610 0.74248385
0.33325232 0.17643824 0.04106761
0.08349559 0.17786044 0.71496310
0.84283362 0.59564918 0.51751873
0.61358927 0.58889332 0.21072208
0.83343026 0.17777601 0.54174247
0.58344735 0.17642596 0.21594822
0.86174348 0.58925903 0.04436308
0.59201379 0.59367566 0.74301549
0.83348086 0.17651127 0.04103278
0.58342950 0.17788067 0.71504117
0.01163049 0.59302114 0.15271827
0.93273899 0.17451849 0.60192230
0.18230954 0.17310504 0.15582520
0.26139358 0.59316586 0.10609416
0.01572296 0.62119273 0.74069378
0.93241190 0.17317057 0.10134393
0.18284559 0.17453775 0.65485960
0.93986464 0.62090372 0.51797906
0.51237996 0.59284880 0.15160858
0.43274381 0.17438161 0.60177466
0.68239780 0.17303225 0.15568756
0.76191962 0.59325421 0.10471493
0.43227929 0.17303348 0.10126841
0.68279535 0.17460640 0.65491823
0.45792181 0.72490983 0.64018258
0.46829519 0.68388484 0.63455565
0.80759221 0.67225122 0.72153658
0.39064696 0.68038527 0.38762780
0.56230168 0.68115846 0.87485885
0.14052217 0.67058016 0.53641447
0.42350993 0.79352573 0.66618432
0.57902426 0.79560303 0.56389518
position of ions in cartesian coordinates (Angst):
6.49738570 7.76676068 0.68761862
6.49888729 9.75209062 4.82049474
0.74888863 7.76760708 2.09371994
0.75087177 9.69938325 3.44705237
6.54005154 13.69405717 4.71425102
0.79008906 13.60490008 3.34649820
6.51051642 11.60357842 0.70127346
6.46997004 5.79614299 4.78997182
0.75958609 11.60605406 2.09340967
0.72293509 5.77962321 3.40509397
2.64806068 16.63820158 5.65240888
6.49667671 7.78337239 6.11503699
6.50653813 9.70182925 10.17639251
0.75048079 7.78591742 7.51112631
0.75840796 9.75953804 8.80068222
6.51308379 13.59828690 10.28120886
0.75705872 13.69672630 8.91081587
6.51177164 11.74892118 6.10414056
6.46961455 5.77727370 10.21668934
0.75616528 11.75478495 7.51227452
0.72248749 5.79637067 8.83190404
2.66445412 7.76559542 0.68825119
2.66877220 9.75040263 4.81799925
4.58065757 7.76433392 2.09163453
4.58550969 9.69571728 3.44357068
2.72426270 13.64958436 4.69201057
4.64013847 13.59728905 3.32843520
2.67170541 11.59662714 0.71131277
2.63963572 5.79447602 4.78961993
4.59661674 11.59925195 2.08371347
4.55485591 5.77711795 3.40327418
2.66696157 7.78226462 6.11435608
2.67050368 9.70073415 10.17905966
4.58172573 7.78594426 7.51360999
4.58812602 9.75607949 8.80649576
2.66119899 13.58786391 10.29813124
4.57354230 13.64602755 8.93816825
2.67452497 11.73726201 6.11199605
2.63707157 5.77597016 10.21764009
4.59402178 11.74023683 7.50552615
4.55338076 5.79630685 8.83318110
4.62286209 16.65838251 8.02911504
2.78030257 15.01651333 5.61279230
0.85401318 14.93162446 2.30883728
2.55571780 4.49921665 5.86897375
0.63834772 4.47145281 2.34113080
2.76600085 14.90699777 0.49973077
0.85573738 15.10419365 8.04649053
2.55374585 4.46851015 0.44506037
0.63983506 4.50452908 7.74824101
6.45871831 15.08553026 5.60848503
4.70199593 14.91443000 2.28364997
6.38665943 4.50239078 5.87100400
4.47101539 4.46819915 2.34028701
6.60362646 14.92369205 0.48077423
4.53666087 15.03554850 8.05225205
6.38704718 4.47035973 0.44468291
4.47087860 4.50504142 7.74908707
0.08912561 15.01897200 1.65504760
7.14767215 4.41989018 6.52318846
1.39705624 4.38409286 1.68871821
2.00308514 15.02263720 1.14977000
0.12048661 15.73245132 8.02709107
7.14516563 4.38575249 1.09829052
1.40116404 4.42037796 7.09688375
7.20227672 15.72513179 5.61347375
3.92641887 15.01460728 1.64302160
3.31615909 4.41642353 6.52158845
5.22928258 4.38224937 1.68722657
5.83866624 15.02487477 1.13482292
3.31259943 4.38228052 1.09747209
5.23232905 4.42211661 7.09751914
3.50910062 18.35921134 6.93782507
3.58859287 17.32020423 6.87684456
6.18865986 17.02556885 7.81947952
2.99356672 17.23157343 4.20082325
4.30897400 17.25115539 9.48107282
1.07683544 16.98324725 5.81326308
3.24539894 20.09699134 7.21961268
4.43712081 20.14960146 6.11107868
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088350E+04 (-0.1160657E+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 = 21721.24792450
-Hartree energ DENC = -35904.78768683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69538893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00286460
eigenvalues EBANDS = -537.89552888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.35031521 eV
energy without entropy = 2088.34745062 energy(sigma->0) = 2088.34936035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228936E+04 (-0.2139826E+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 = 21721.24792450
-Hartree energ DENC = -35904.78768683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69538893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658720
eigenvalues EBANDS = -2766.83490073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58533404 eV
energy without entropy = -140.59192124 energy(sigma->0) = -140.58752977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212840E+03 (-0.3176399E+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 = 21721.24792450
-Hartree energ DENC = -35904.78768683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69538893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00187963
eigenvalues EBANDS = -3088.11045432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.86935446 eV
energy without entropy = -461.86747483 energy(sigma->0) = -461.86872792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1355487E+02 (-0.1332050E+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 = 21721.24792450
-Hartree energ DENC = -35904.78768683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69538893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01074834
eigenvalues EBANDS = -3101.65645989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.42422874 eV
energy without entropy = -475.41348040 energy(sigma->0) = -475.42064596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4912975E+00 (-0.4909928E+00)
number of electron 325.9999916 magnetization
augmentation part 12.3716703 magnetization
Broyden mixing:
rms(total) = 0.43477E+01 rms(broyden)= 0.43446E+01
rms(prec ) = 0.45558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -35904.78768683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69538893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01361325
eigenvalues EBANDS = -3102.14489247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.91552623 eV
energy without entropy = -475.90191298 energy(sigma->0) = -475.91098848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1762313E+02 (-0.2026650E+02)
number of electron 325.9999883 magnetization
augmentation part 7.8863085 magnetization
Broyden mixing:
rms(total) = 0.41115E+01 rms(broyden)= 0.41096E+01
rms(prec ) = 0.45056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36288.59343675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14503707
PAW double counting = 19956.57131994 -19288.24705378
entropy T*S EENTRO = 0.04155890
eigenvalues EBANDS = -2721.33961809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.29239400 eV
energy without entropy = -458.33395290 energy(sigma->0) = -458.30624697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6683198E+01 (-0.4070850E+01)
number of electron 325.9999952 magnetization
augmentation part 9.5970947 magnetization
Broyden mixing:
rms(total) = 0.21865E+01 rms(broyden)= 0.21839E+01
rms(prec ) = 0.23263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1606 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36330.32129829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51861090
PAW double counting = 23594.68746201 -22924.29484829
entropy T*S EENTRO = -0.02315657
eigenvalues EBANDS = -2673.30576452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.60919604 eV
energy without entropy = -451.58603947 energy(sigma->0) = -451.60147718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6277450E+01 (-0.9650925E+00)
number of electron 325.9999914 magnetization
augmentation part 9.1009554 magnetization
Broyden mixing:
rms(total) = 0.11222E+01 rms(broyden)= 0.11139E+01
rms(prec ) = 0.11418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
1.3671 0.8990 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36372.27346566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33628084
PAW double counting = 29074.60808925 -28405.14557417
entropy T*S EENTRO = -0.02996757
eigenvalues EBANDS = -2628.95690770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33174629 eV
energy without entropy = -445.30177873 energy(sigma->0) = -445.32175711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6268902E+00 (-0.3950074E+00)
number of electron 325.9999921 magnetization
augmentation part 9.1699551 magnetization
Broyden mixing:
rms(total) = 0.64168E+00 rms(broyden)= 0.63998E+00
rms(prec ) = 0.65954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
1.7404 0.3640 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36398.25242302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17944066
PAW double counting = 32140.84276933 -31471.55362685
entropy T*S EENTRO = -0.01745280
eigenvalues EBANDS = -2605.03336215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70485612 eV
energy without entropy = -444.68740332 energy(sigma->0) = -444.69903852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2629364E+00 (-0.7910979E-01)
number of electron 325.9999915 magnetization
augmentation part 9.1354628 magnetization
Broyden mixing:
rms(total) = 0.32140E+00 rms(broyden)= 0.32014E+00
rms(prec ) = 0.33069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.2778 1.0815 1.0815 0.3618 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36418.63430622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40034726
PAW double counting = 33963.02913832 -33293.78297732
entropy T*S EENTRO = -0.02181461
eigenvalues EBANDS = -2586.56210586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44191971 eV
energy without entropy = -444.42010510 energy(sigma->0) = -444.43464818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4103119E-01 (-0.2759004E-01)
number of electron 325.9999919 magnetization
augmentation part 9.1610061 magnetization
Broyden mixing:
rms(total) = 0.92582E-01 rms(broyden)= 0.91759E-01
rms(prec ) = 0.10350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.2764 1.3396 0.9249 0.9249 0.3619 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36434.45696151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02094777
PAW double counting = 35110.23244253 -34440.84016667
entropy T*S EENTRO = -0.02320781
eigenvalues EBANDS = -2572.46374154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40088852 eV
energy without entropy = -444.37768071 energy(sigma->0) = -444.39315258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8123462E-02 (-0.1496906E-01)
number of electron 325.9999915 magnetization
augmentation part 9.0765766 magnetization
Broyden mixing:
rms(total) = 0.15890E+00 rms(broyden)= 0.15794E+00
rms(prec ) = 0.16977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.2718 2.0532 0.3613 0.8293 0.8293 0.7554 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36433.01536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12501018
PAW double counting = 35069.30134976 -34399.82358900
entropy T*S EENTRO = -0.02571622
eigenvalues EBANDS = -2574.10049562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40901198 eV
energy without entropy = -444.38329576 energy(sigma->0) = -444.40043991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5506006E-02 (-0.2177271E-01)
number of electron 325.9999920 magnetization
augmentation part 9.1803378 magnetization
Broyden mixing:
rms(total) = 0.93300E-01 rms(broyden)= 0.91526E-01
rms(prec ) = 0.10318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.2978 2.2978 0.9553 0.9553 0.8860 0.6399 0.3605 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36433.88024992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13110407
PAW double counting = 34947.80337181 -34278.20956393
entropy T*S EENTRO = -0.02494988
eigenvalues EBANDS = -2573.35301684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40350598 eV
energy without entropy = -444.37855610 energy(sigma->0) = -444.39518935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2519767E-02 (-0.9615057E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1598589 magnetization
Broyden mixing:
rms(total) = 0.25201E-01 rms(broyden)= 0.24839E-01
rms(prec ) = 0.29333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.3478 2.2832 1.3027 0.8969 0.8969 0.7895 0.6595 0.3606 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36433.58350690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18017977
PAW double counting = 34888.81542926 -34219.21579006
entropy T*S EENTRO = -0.01855221
eigenvalues EBANDS = -2573.70854479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40098621 eV
energy without entropy = -444.38243400 energy(sigma->0) = -444.39480214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3202593E-02 (-0.2393006E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1502399 magnetization
Broyden mixing:
rms(total) = 0.11003E-01 rms(broyden)= 0.10774E-01
rms(prec ) = 0.14295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.5883 2.1114 1.4719 0.9597 0.9597 0.9827 0.3606 0.6889 0.6889 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36434.68531010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27042982
PAW double counting = 34907.75863341 -34238.17536954
entropy T*S EENTRO = -0.01925216
eigenvalues EBANDS = -2572.68311895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40418880 eV
energy without entropy = -444.38493665 energy(sigma->0) = -444.39777142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2733132E-02 (-0.1192253E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1433666 magnetization
Broyden mixing:
rms(total) = 0.67208E-02 rms(broyden)= 0.65559E-02
rms(prec ) = 0.90256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.7875 2.4291 1.9651 0.8787 0.8787 0.9696 0.9696 0.8382 0.3606 0.6629
0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36435.26404363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31095337
PAW double counting = 34910.15960872 -34240.57504528
entropy T*S EENTRO = -0.01991110
eigenvalues EBANDS = -2572.14828272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40692194 eV
energy without entropy = -444.38701083 energy(sigma->0) = -444.40028490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2798729E-02 (-0.5434604E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1418520 magnetization
Broyden mixing:
rms(total) = 0.63401E-02 rms(broyden)= 0.63003E-02
rms(prec ) = 0.76407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
3.1052 2.4788 2.0829 0.9821 0.9821 1.0698 0.9958 0.9958 0.3606 0.7619
0.6718 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36435.63447254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32408770
PAW double counting = 34889.77542471 -34220.19293708
entropy T*S EENTRO = -0.02027264
eigenvalues EBANDS = -2571.79134953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40972066 eV
energy without entropy = -444.38944802 energy(sigma->0) = -444.40296312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2078360E-02 (-0.4989577E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1435241 magnetization
Broyden mixing:
rms(total) = 0.55225E-02 rms(broyden)= 0.55146E-02
rms(prec ) = 0.62603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
3.5195 2.5030 2.1467 1.1634 1.1634 0.9482 0.9482 0.8435 0.8435 0.3606
0.7478 0.6731 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36435.75936098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31930933
PAW double counting = 34881.58073180 -34211.99636181
entropy T*S EENTRO = -0.02041822
eigenvalues EBANDS = -2571.66549787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41179902 eV
energy without entropy = -444.39138081 energy(sigma->0) = -444.40499295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1504907E-02 (-0.2307782E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1458799 magnetization
Broyden mixing:
rms(total) = 0.28621E-02 rms(broyden)= 0.28545E-02
rms(prec ) = 0.32761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
3.8713 2.5093 2.5093 1.2684 1.2684 1.0569 1.0569 0.9228 0.9228 0.3606
0.8514 0.8105 0.6686 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36435.93713530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32031103
PAW double counting = 34879.94572951 -34210.35959843
entropy T*S EENTRO = -0.02022318
eigenvalues EBANDS = -2571.49218628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41330393 eV
energy without entropy = -444.39308075 energy(sigma->0) = -444.40656287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.9780843E-03 (-0.1106677E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1466488 magnetization
Broyden mixing:
rms(total) = 0.16736E-02 rms(broyden)= 0.16596E-02
rms(prec ) = 0.19625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
5.4931 2.7458 2.5768 1.6950 1.2333 1.2333 0.9910 0.9910 0.9070 0.9070
0.9332 0.3606 0.7482 0.6725 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.10222050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32161839
PAW double counting = 34887.64482499 -34218.05723612
entropy T*S EENTRO = -0.02006824
eigenvalues EBANDS = -2571.33099924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41428202 eV
energy without entropy = -444.39421378 energy(sigma->0) = -444.40759260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5025069E-03 (-0.5929811E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1465457 magnetization
Broyden mixing:
rms(total) = 0.19856E-02 rms(broyden)= 0.19829E-02
rms(prec ) = 0.21911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
5.7897 2.8296 2.5225 1.8758 1.1636 1.1636 1.0645 1.0645 0.9517 0.9517
0.3606 0.9537 0.4586 0.6680 0.7307 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.21959913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32260259
PAW double counting = 34892.10430496 -34222.51768077
entropy T*S EENTRO = -0.02000997
eigenvalues EBANDS = -2571.21420091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41478452 eV
energy without entropy = -444.39477456 energy(sigma->0) = -444.40811453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1081433E-03 (-0.9187379E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1461791 magnetization
Broyden mixing:
rms(total) = 0.13307E-02 rms(broyden)= 0.13300E-02
rms(prec ) = 0.14686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
5.9519 2.9015 2.3642 2.1689 1.3893 1.3893 0.3606 1.0022 1.0022 1.0644
1.0644 0.9125 0.9125 0.8704 0.7586 0.6711 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.21917855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32130919
PAW double counting = 34891.69909933 -34222.11258582
entropy T*S EENTRO = -0.02006005
eigenvalues EBANDS = -2571.21327547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41489267 eV
energy without entropy = -444.39483261 energy(sigma->0) = -444.40820598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1004930E-03 (-0.1040645E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1458479 magnetization
Broyden mixing:
rms(total) = 0.46482E-03 rms(broyden)= 0.44943E-03
rms(prec ) = 0.50304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
6.4178 3.0845 2.3580 2.3580 1.4496 1.4496 1.1004 1.1004 0.3606 0.9667
0.9667 0.4586 0.9424 0.9424 0.6714 0.7523 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.20933322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31966924
PAW double counting = 34890.61992831 -34221.03338301
entropy T*S EENTRO = -0.02015358
eigenvalues EBANDS = -2571.22151960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41499316 eV
energy without entropy = -444.39483957 energy(sigma->0) = -444.40827530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5692612E-04 (-0.3395932E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1458274 magnetization
Broyden mixing:
rms(total) = 0.36602E-03 rms(broyden)= 0.36464E-03
rms(prec ) = 0.40103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
6.9138 3.1913 2.5333 2.5333 1.5975 1.2719 1.2719 0.3606 1.1483 1.1483
0.9877 0.9877 0.4586 0.9024 0.9024 0.9862 0.6707 0.7836 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.23049861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31988566
PAW double counting = 34890.61144906 -34221.02507441
entropy T*S EENTRO = -0.02016211
eigenvalues EBANDS = -2571.20044839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41505009 eV
energy without entropy = -444.39488798 energy(sigma->0) = -444.40832938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3234655E-04 (-0.3265407E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1456667 magnetization
Broyden mixing:
rms(total) = 0.29223E-03 rms(broyden)= 0.29138E-03
rms(prec ) = 0.32584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
7.0792 3.2863 2.4852 2.4852 1.6213 1.2003 1.2003 1.2037 1.2037 0.3606
1.0151 1.0151 0.4586 0.9500 0.9500 0.6713 0.9677 0.8838 0.8838 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.26135742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32133133
PAW double counting = 34891.41053670 -34221.82431017
entropy T*S EENTRO = -0.02017163
eigenvalues EBANDS = -2571.17090996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41508243 eV
energy without entropy = -444.39491080 energy(sigma->0) = -444.40835855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9649586E-05 (-0.9760762E-07)
number of electron 325.9999918 magnetization
augmentation part 9.1456667 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.24792450
-Hartree energ DENC = -36436.26262993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32121501
PAW double counting = 34891.44627185 -34221.85997895
entropy T*S EENTRO = -0.02015961
eigenvalues EBANDS = -2571.16960916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41509208 eV
energy without entropy = -444.39493248 energy(sigma->0) = -444.40837221
--------------------------------------------------------------------------------------------------------
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 -89.5860 2 -89.6347 3 -89.5866 4 -89.5995 5 -89.7255
6 -89.7448 7 -89.4608 8 -89.9297 9 -89.4663 10 -89.9223
11 -90.5889 12 -89.5595 13 -89.6007 14 -89.5616 15 -89.6407
16 -89.7236 17 -89.7328 18 -89.5744 19 -89.9209 20 -89.5797
21 -89.9304 22 -89.5839 23 -89.6414 24 -89.5849 25 -89.5999
26 -89.8724 27 -89.6987 28 -89.4436 29 -89.9312 30 -89.4476
31 -89.9211 32 -89.5623 33 -89.6005 34 -89.5631 35 -89.6447
36 -89.6844 37 -89.8587 38 -89.6006 39 -89.9209 40 -89.6021
41 -89.9295 42 -90.5492 43 -76.6226 44 -76.5959 45 -76.7242
46 -76.7293 47 -76.5295 48 -76.3698 49 -76.7295 50 -76.7260
51 -76.3298 52 -76.5405 53 -76.7226 54 -76.7270 55 -76.5559
56 -76.5989 57 -76.7284 58 -76.7231 59 -39.8107 60 -40.0295
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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
19.163 26.740 0.001 0.001 0.000 0.003 0.002 0.000
26.740 37.317 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.931
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 27727.69577-33117.43556 27110.92221 48.83739 -49.82161 -152.53795
Hartree 32139.84940-26852.08964 31148.54592 45.51125 -51.29315 -97.84841
E(xc) -1327.81942 -1329.49176 -1327.30123 0.04165 0.04203 -0.21888
Local -64109.94332 55690.79242-62492.80765 -104.54679 102.08810 225.73035
n-local 898.15992 907.35332 907.73192 -1.51793 0.10853 0.09591
augment -27.46077 -17.26450 -25.00269 0.45874 0.13936 5.40960
Kinetic 4551.82688 4555.44764 4513.21793 10.44062 -1.50136 18.16114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1348883 -18.1314071 -20.1369399 -0.7750590 -0.2380969 -1.2082319
in kB -2.3880237 -13.8117298 -15.3394588 -0.5904068 -0.1813720 -0.9203794
external PRESSURE = -10.5130708 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)
-----------------------------------------------------------------------------------
6.49739 7.76676 0.68762 0.001162 0.007441 -0.002994
6.49889 9.75209 4.82049 -0.002873 0.006293 -0.001421
0.74889 7.76761 2.09372 0.001815 0.005600 0.007713
0.75087 9.69938 3.44705 -0.003551 0.002779 0.001989
6.54005 13.69406 4.71425 0.000426 -0.070971 -0.036063
0.79009 13.60490 3.34650 0.007040 -0.015510 0.012087
6.51052 11.60358 0.70127 0.008501 -0.007260 0.003346
6.46997 5.79614 4.78997 0.001453 0.005702 -0.006926
0.75959 11.60605 2.09341 -0.009754 -0.015036 -0.003702
0.72294 5.77962 3.40509 0.001091 0.005815 0.008785
2.64806 16.63820 5.65241 0.003348 0.120147 -0.309371
6.49668 7.78337 6.11504 0.001399 0.001795 -0.001511
6.50654 9.70183 10.17639 0.002745 0.009377 0.003020
0.75048 7.78592 7.51113 0.003732 0.004551 0.003013
0.75841 9.75954 8.80068 -0.002478 -0.001183 0.000081
6.51308 13.59829 10.28121 0.000165 -0.007959 -0.002352
0.75706 13.69673 8.91082 -0.007692 -0.114713 0.082434
6.51177 11.74892 6.10414 -0.003501 -0.004829 -0.027160
6.46961 5.77727 10.21669 0.000724 0.003717 -0.010291
0.75617 11.75478 7.51227 -0.000249 0.002186 0.020635
0.72249 5.79637 8.83190 0.001881 0.006541 0.004308
2.66445 7.76560 0.68825 -0.001368 0.001216 -0.004121
2.66877 9.75040 4.81800 0.004972 -0.014902 -0.012837
4.58066 7.76433 2.09163 0.002857 0.006331 0.008511
4.58551 9.69572 3.44357 -0.000385 0.010113 -0.000112
2.72426 13.64958 4.69201 -0.010753 -0.146414 -0.095013
4.64014 13.59729 3.32844 -0.008605 -0.004879 0.022979
2.67171 11.59663 0.71131 -0.000209 -0.013052 0.006506
2.63964 5.79448 4.78962 0.001632 0.006434 -0.007379
4.59662 11.59925 2.08371 0.009727 -0.007589 -0.009865
4.55486 5.77712 3.40327 0.001577 0.007243 0.008039
2.66696 7.78226 6.11436 -0.001384 -0.001228 -0.001448
2.67050 9.70073 10.17906 -0.001126 0.002290 0.003508
4.58173 7.78594 7.51361 0.000996 -0.005404 -0.001095
4.58813 9.75608 8.80650 0.003857 -0.005425 0.003032
2.66120 13.58786 10.29813 0.010997 -0.003370 -0.031661
4.57354 13.64603 8.93817 0.016818 -0.132802 0.070540
2.67452 11.73726 6.11200 -0.000024 -0.015742 -0.022611
2.63707 5.77597 10.21764 0.000903 0.004910 -0.006788
4.59402 11.74024 7.50553 0.002426 -0.000216 0.032490
4.55338 5.79631 8.83318 0.001583 0.005519 0.005297
4.62286 16.65838 8.02912 0.271755 0.083438 0.188759
2.78030 15.01651 5.61279 0.002923 0.213505 0.104272
0.85401 14.93162 2.30884 -0.015488 0.003847 -0.013039
2.55572 4.49922 5.86897 0.005254 0.000334 0.006557
0.63835 4.47145 2.34113 0.005514 -0.001878 -0.007296
2.76600 14.90700 0.49973 0.006214 0.009485 0.011339
0.85574 15.10419 8.04649 0.377050 -0.260678 -0.036210
2.55375 4.46851 0.44506 0.005013 -0.003064 0.006464
0.63984 4.50453 7.74824 0.004190 -0.001253 -0.004813
6.45872 15.08553 5.60849 0.055369 0.109196 0.035249
4.70200 14.91443 2.28365 -0.006002 0.007310 -0.011199
6.38666 4.50239 5.87100 0.004663 -0.003302 0.005850
4.47102 4.46820 2.34029 0.004427 -0.003229 -0.007509
6.60363 14.92369 0.48077 0.027412 0.007877 -0.010354
4.53666 15.03555 8.05225 -0.025707 0.127785 -0.078922
6.38705 4.47036 0.44468 0.004455 -0.002837 0.006728
4.47088 4.50504 7.74909 0.005801 -0.003430 -0.006649
0.08913 15.01897 1.65505 0.004973 0.011889 0.004148
7.14767 4.41989 6.52319 -0.000604 -0.002172 -0.002498
1.39706 4.38409 1.68872 -0.001512 -0.001022 0.002241
2.00309 15.02264 1.14977 -0.008173 0.009076 0.010282
0.12049 15.73245 8.02709 -0.415129 0.359581 -0.013453
7.14517 4.38575 1.09829 -0.001067 -0.001864 -0.002146
1.40116 4.42038 7.09688 0.000024 -0.001538 0.001404
7.20228 15.72513 5.61347 -0.065578 -0.035701 -0.006177
3.92642 15.01461 1.64302 0.008522 0.008262 0.009227
3.31616 4.41642 6.52159 -0.000690 -0.000135 -0.002125
5.22928 4.38225 1.68723 -0.001235 -0.001267 0.002070
5.83867 15.02487 1.13482 -0.019202 0.005136 0.006357
3.31260 4.38228 1.09747 -0.000740 -0.001220 -0.001828
5.23233 4.42212 7.09752 -0.001038 -0.002053 0.002189
3.50910 18.35921 6.93783 -0.008831 -0.047285 0.016132
3.58859 17.32020 6.87684 -0.082605 0.040449 -0.110904
6.18866 17.02557 7.81948 -0.180782 -0.074671 -0.014082
2.99357 17.23157 4.20082 -0.003225 -0.129662 0.261508
4.30897 17.25116 9.48107 -0.006516 -0.065096 -0.045649
1.07684 16.98325 5.81326 -0.024285 -0.041701 0.008980
3.24540 20.09699 7.21961 0.049164 -0.008737 -0.049275
4.43712 20.14960 6.11108 -0.014188 0.059108 0.020780
-----------------------------------------------------------------------------------
total drift: -0.048801 -0.034369 -0.022979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4150920814 eV
energy without entropy= -444.3949324751 energy(sigma->0) = -444.40837221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.164 1.795
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.627 0.950 0.479 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.795
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.921 0.167 1.792
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.921 0.167 1.793
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.483 2.064
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.949 0.010 4.204
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.979 0.005 4.220
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.151 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 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.265 0.008 3.232
75 1.472 3.751 0.005 5.228
76 1.474 3.746 0.006 5.226
77 1.474 3.749 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 729.371
User time (sec): 727.744
System time (sec): 1.628
Elapsed time (sec): 729.774
Maximum memory used (kb): 1584212.
Average memory used (kb): N/A
Minor page faults: 169212
Major page faults: 0
Voluntary context switches: 9012