./iterations/neb0_image05_iter54_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 20:17:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 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 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.850 0.459 0.064- 13 2.34 30 2.36 9 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.329 0.655 0.517- 76 1.59 43 1.60 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38
16 0.851 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.38
17 0.105 0.542 0.825- 48 1.67 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.193- 25 2.34 28 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 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- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.351 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.37
39 0.345 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 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.349 0.592 0.519- 11 1.60 26 1.68
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.600 0.758- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.035 0.620 0.731- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.940 0.621 0.517- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 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 0.683 0.175 0.655- 58 1.01
73 0.421 0.756 0.664- 79 0.95
74 0.482 0.686 0.614- 80 1.46 11 1.76 42 1.77
75 0.805 0.678 0.717- 42 1.59
76 0.343 0.680 0.383- 11 1.59
77 0.542 0.685 0.861- 42 1.59
78 0.137 0.671 0.561- 11 1.60
79 0.413 0.792 0.683- 73 0.95
80 0.608 0.713 0.535- 74 1.46
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)
0.848718990 0.307440790 0.063485990
0.849423190 0.385191130 0.444202640
0.098682690 0.307311020 0.192543940
0.098740630 0.383510870 0.318097010
0.855172600 0.540241820 0.436547420
0.101968790 0.537177510 0.307526690
0.849900070 0.459141770 0.064217060
0.845136970 0.229567310 0.442021520
0.098997930 0.458589310 0.191650680
0.095004200 0.228817100 0.314104410
0.329457780 0.654935310 0.516665330
0.849132380 0.307890400 0.565127660
0.849387530 0.383951220 0.938452780
0.099191160 0.308674510 0.693494020
0.099680760 0.386942760 0.812915450
0.850708360 0.538312680 0.946700840
0.104759590 0.541696330 0.825216030
0.850517160 0.463701010 0.563708940
0.845061980 0.228791900 0.942520940
0.099048180 0.465796990 0.692815360
0.095253380 0.229722110 0.815078420
0.348729340 0.307429770 0.063500740
0.348787510 0.385390880 0.443789100
0.598715190 0.307483640 0.192628990
0.599525460 0.383712360 0.318496470
0.353853810 0.537281750 0.430895790
0.607485480 0.538094200 0.308652870
0.350886580 0.458207860 0.067792680
0.345029150 0.229482250 0.441871090
0.601895960 0.459044820 0.192715330
0.595078540 0.229009120 0.314251880
0.348670270 0.307954530 0.564585820
0.349507030 0.383970850 0.939002210
0.598679400 0.308273410 0.692952860
0.599200960 0.386173270 0.812924520
0.350551800 0.536325420 0.951862070
0.596776800 0.539674100 0.823712440
0.348718660 0.463191710 0.564754870
0.345164430 0.228771290 0.942644800
0.599826890 0.464398300 0.691267940
0.595025160 0.229548960 0.814903940
0.608628770 0.658586950 0.736159630
0.349492150 0.591903950 0.519245270
0.110996750 0.590209930 0.212720230
0.334401070 0.177991250 0.540791080
0.084092820 0.176970910 0.216183420
0.363470550 0.589212130 0.046487280
0.137000280 0.600371400 0.758047490
0.334232110 0.177051250 0.040894590
0.084478980 0.178753910 0.714682800
0.851547750 0.593521820 0.528908670
0.613102170 0.590819990 0.213292750
0.834239140 0.178149250 0.541116420
0.584378610 0.177225150 0.216156760
0.860590170 0.590429280 0.044123340
0.590046830 0.595641990 0.741006410
0.834264900 0.177073220 0.040779680
0.584324670 0.178462530 0.714880160
0.012227970 0.593110820 0.151357290
0.933248850 0.175102870 0.601528410
0.182868420 0.173686510 0.155785360
0.263233780 0.593563850 0.105859650
0.034556080 0.620010540 0.731115950
0.933041470 0.173793640 0.101193430
0.183639170 0.175442760 0.654445520
0.939596690 0.620856010 0.517378940
0.513189410 0.593345910 0.152453790
0.433352620 0.174814650 0.601175030
0.683124910 0.173943100 0.155737250
0.761678910 0.593850640 0.105278640
0.432998190 0.173822090 0.101313510
0.683433100 0.175278810 0.654560820
0.420600990 0.755652970 0.664400980
0.482216830 0.685739440 0.614490300
0.804643110 0.678086660 0.717095250
0.343055860 0.680270850 0.382908470
0.541698730 0.684549340 0.860876870
0.137259270 0.671145130 0.561463470
0.413150770 0.792200880 0.682942570
0.607886970 0.712969570 0.535114330
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)
0.84871899 0.30744079 0.06348599
0.84942319 0.38519113 0.44420264
0.09868269 0.30731102 0.19254394
0.09874063 0.38351087 0.31809701
0.85517260 0.54024182 0.43654742
0.10196879 0.53717751 0.30752669
0.84990007 0.45914177 0.06421706
0.84513697 0.22956731 0.44202152
0.09899793 0.45858931 0.19165068
0.09500420 0.22881710 0.31410441
0.32945778 0.65493531 0.51666533
0.84913238 0.30789040 0.56512766
0.84938753 0.38395122 0.93845278
0.09919116 0.30867451 0.69349402
0.09968076 0.38694276 0.81291545
0.85070836 0.53831268 0.94670084
0.10475959 0.54169633 0.82521603
0.85051716 0.46370101 0.56370894
0.84506198 0.22879190 0.94252094
0.09904818 0.46579699 0.69281536
0.09525338 0.22972211 0.81507842
0.34872934 0.30742977 0.06350074
0.34878751 0.38539088 0.44378910
0.59871519 0.30748364 0.19262899
0.59952546 0.38371236 0.31849647
0.35385381 0.53728175 0.43089579
0.60748548 0.53809420 0.30865287
0.35088658 0.45820786 0.06779268
0.34502915 0.22948225 0.44187109
0.60189596 0.45904482 0.19271533
0.59507854 0.22900912 0.31425188
0.34867027 0.30795453 0.56458582
0.34950703 0.38397085 0.93900221
0.59867940 0.30827341 0.69295286
0.59920096 0.38617327 0.81292452
0.35055180 0.53632542 0.95186207
0.59677680 0.53967410 0.82371244
0.34871866 0.46319171 0.56475487
0.34516443 0.22877129 0.94264480
0.59982689 0.46439830 0.69126794
0.59502516 0.22954896 0.81490394
0.60862877 0.65858695 0.73615963
0.34949215 0.59190395 0.51924527
0.11099675 0.59020993 0.21272023
0.33440107 0.17799125 0.54079108
0.08409282 0.17697091 0.21618342
0.36347055 0.58921213 0.04648728
0.13700028 0.60037140 0.75804749
0.33423211 0.17705125 0.04089459
0.08447898 0.17875391 0.71468280
0.85154775 0.59352182 0.52890867
0.61310217 0.59081999 0.21329275
0.83423914 0.17814925 0.54111642
0.58437861 0.17722515 0.21615676
0.86059017 0.59042928 0.04412334
0.59004683 0.59564199 0.74100641
0.83426490 0.17707322 0.04077968
0.58432467 0.17846253 0.71488016
0.01222797 0.59311082 0.15135729
0.93324885 0.17510287 0.60152841
0.18286842 0.17368651 0.15578536
0.26323378 0.59356385 0.10585965
0.03455608 0.62001054 0.73111595
0.93304147 0.17379364 0.10119343
0.18363917 0.17544276 0.65444552
0.93959669 0.62085601 0.51737894
0.51318941 0.59334591 0.15245379
0.43335262 0.17481465 0.60117503
0.68312491 0.17394310 0.15573725
0.76167891 0.59385064 0.10527864
0.43299819 0.17382209 0.10131351
0.68343310 0.17527881 0.65456082
0.42060099 0.75565297 0.66440098
0.48221683 0.68573944 0.61449030
0.80464311 0.67808666 0.71709525
0.34305586 0.68027085 0.38290847
0.54169873 0.68454934 0.86087687
0.13725927 0.67114513 0.56146347
0.41315077 0.79220088 0.68294257
0.60788697 0.71296957 0.53511433
position of ions in cartesian coordinates (Angst):
6.50381849 7.78630694 0.68801418
6.50921485 9.75542760 4.81393950
0.75621532 7.78302035 2.08664874
0.75665932 9.71287300 3.44730000
6.55327315 13.68227238 4.73097789
0.78139703 13.60466505 3.33274670
6.51286923 11.62831630 0.69593698
6.47636911 5.81406761 4.79030214
0.75863104 11.61432458 2.07696825
0.72802669 5.79506764 3.40403116
2.52466791 16.58702265 5.59923651
6.50698634 7.79769385 6.12443538
6.50894158 9.72402539 10.17025677
0.76011178 7.81755238 7.51557500
0.76386363 9.79978973 8.80977609
6.51906323 13.63341460 10.25964315
0.80278321 13.71910959 8.94308067
6.51759805 11.74378452 6.10906035
6.47579446 5.79442942 10.21434448
0.75901611 11.79686773 7.50822019
0.72993618 5.81798810 8.83321676
2.67234781 7.78602784 0.68817403
2.67279357 9.76048651 4.80945786
4.58801437 7.78739216 2.08757045
4.59422355 9.71797597 3.45162905
2.71161713 13.60730506 4.66972971
4.65522198 13.62788133 3.34495140
2.68887895 11.60466390 0.73468690
2.64399288 5.81191336 4.78867189
4.61238893 11.62586092 2.08850614
4.56014636 5.79993077 3.40562933
2.67189515 7.79931802 6.11856332
2.67830732 9.72452254 10.17621109
4.58774011 7.80739404 7.50971031
4.59173688 9.78030147 8.80987438
2.68631350 13.58308485 10.31557674
4.57316030 13.66789419 8.92678588
2.67226596 11.73088589 6.12039536
2.64502954 5.79390744 10.21568679
4.59653344 11.76144423 7.49145040
4.55973730 5.81360287 8.83132587
4.66398313 16.67950481 7.97795331
2.67819329 14.99067782 5.62719599
0.85057919 14.94777473 2.30530444
2.56254884 4.50784200 5.86069354
0.64441169 4.48200066 2.34283593
2.78531117 14.92250425 0.50379474
1.04984685 15.20512615 8.21515774
2.56125408 4.48403537 0.44318530
0.64737087 4.52715728 7.74520332
6.52549556 15.03165232 5.73192077
4.69826324 14.96322523 2.31150899
6.39285795 4.51184354 5.86421933
4.47815173 4.48843959 2.34254701
6.59478853 14.95333003 0.47817611
4.52158786 15.08534817 8.03047913
6.39305536 4.48459178 0.44193999
4.47773838 4.51977773 7.74734216
0.09370416 15.02124325 1.64029830
7.15157926 4.43469031 6.51891978
1.40133899 4.39881929 1.68828645
2.01718678 15.03271678 1.14722855
0.26480670 15.70251094 7.92329364
7.14999009 4.40153249 1.09665951
1.40724532 4.44329843 7.09239626
7.20022340 15.72392348 5.60697009
3.93262177 15.02719719 1.65218136
3.32082446 4.42739079 6.51509011
5.23485450 4.40531774 1.68776507
5.83682166 15.03998008 1.14093199
3.31810843 4.40225302 1.09796085
5.23721619 4.43914620 7.09364579
3.22310745 19.13781825 7.20028616
3.69527579 17.36717421 6.65939115
6.16606062 17.17335837 7.77134767
2.62887136 17.22867560 4.14967865
4.15109154 17.33703349 9.32954647
1.05183151 16.99755579 6.08472560
3.16601567 20.06343793 7.40122620
4.65829864 18.05680992 5.79917312
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2366
Maximum index for augmentation-charges 4209 (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) : 0.2100397E+04 (-0.1160485E+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 = 23131.48866051
-Hartree energ DENC = -37307.40956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30215609
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02534569
eigenvalues EBANDS = -534.04639081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.39686502 eV
energy without entropy = 2100.42221072 energy(sigma->0) = 2100.40531359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239427E+04 (-0.2149923E+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 = 23131.48866051
-Hartree energ DENC = -37307.40956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30215609
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00334052
eigenvalues EBANDS = -2773.50230388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.03036183 eV
energy without entropy = -139.03370235 energy(sigma->0) = -139.03147534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3234939E+03 (-0.3202855E+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 = 23131.48866051
-Hartree energ DENC = -37307.40956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30215609
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00318046
eigenvalues EBANDS = -3096.99600659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.52422460 eV
energy without entropy = -462.52740506 energy(sigma->0) = -462.52528476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1237611E+02 (-0.1230701E+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 = 23131.48866051
-Hartree energ DENC = -37307.40956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30215609
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347405
eigenvalues EBANDS = -3109.37241253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.90033696 eV
energy without entropy = -474.90381101 energy(sigma->0) = -474.90149498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.4759344E+00 (-0.4754403E+00)
number of electron 325.9999979 magnetization
augmentation part 11.8294644 magnetization
Broyden mixing:
rms(total) = 0.42156E+01 rms(broyden)= 0.42116E+01
rms(prec ) = 0.43699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37307.40956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30215609
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347797
eigenvalues EBANDS = -3109.84835090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37627141 eV
energy without entropy = -475.37974938 energy(sigma->0) = -475.37743073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2927780E+02 (-0.1261773E+02)
number of electron 325.9999972 magnetization
augmentation part 9.4917158 magnetization
Broyden mixing:
rms(total) = 0.24892E+01 rms(broyden)= 0.24883E+01
rms(prec ) = 0.25157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37700.52578189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19100752
PAW double counting = 19898.91233712 -19229.46100300
entropy T*S EENTRO = 0.00384978
eigenvalues EBANDS = -2706.58941161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09846735 eV
energy without entropy = -446.10231713 energy(sigma->0) = -446.09975061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1469707E+00 (-0.1564422E+01)
number of electron 325.9999969 magnetization
augmentation part 8.9338519 magnetization
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10514E+01
rms(prec ) = 0.10765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37768.49240748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03717814
PAW double counting = 28258.04204396 -27588.65581634
entropy T*S EENTRO = 0.00329375
eigenvalues EBANDS = -2644.55026481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24543806 eV
energy without entropy = -446.24873181 energy(sigma->0) = -446.24653598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4977997E+00 (-0.1817039E+00)
number of electron 325.9999970 magnetization
augmentation part 9.1549720 magnetization
Broyden mixing:
rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00
rms(prec ) = 0.46317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
1.0391 1.0391 2.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37783.67986006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99316851
PAW double counting = 31619.84212520 -30950.21552907
entropy T*S EENTRO = 0.00316485
eigenvalues EBANDS = -2631.06124252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74763837 eV
energy without entropy = -445.75080322 energy(sigma->0) = -445.74869332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4681472E-01 (-0.5186769E-01)
number of electron 325.9999971 magnetization
augmentation part 9.2101462 magnetization
Broyden mixing:
rms(total) = 0.84068E-01 rms(broyden)= 0.84038E-01
rms(prec ) = 0.89242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
2.5020 1.0932 1.0932 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37831.13726028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16291683
PAW double counting = 34674.00761380 -34004.59611880
entropy T*S EENTRO = 0.00318719
eigenvalues EBANDS = -2587.51169712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70082365 eV
energy without entropy = -445.70401084 energy(sigma->0) = -445.70188605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9071664E-02 (-0.1253871E-01)
number of electron 325.9999971 magnetization
augmentation part 9.1673982 magnetization
Broyden mixing:
rms(total) = 0.49537E-01 rms(broyden)= 0.49493E-01
rms(prec ) = 0.53111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.3886 1.7730 1.0008 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37841.94788604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90638787
PAW double counting = 35050.05278093 -34380.58614640
entropy T*S EENTRO = 0.00317892
eigenvalues EBANDS = -2577.50874531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70989532 eV
energy without entropy = -445.71307424 energy(sigma->0) = -445.71095496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3946854E-02 (-0.1989168E-02)
number of electron 325.9999971 magnetization
augmentation part 9.1823837 magnetization
Broyden mixing:
rms(total) = 0.18095E-01 rms(broyden)= 0.18081E-01
rms(prec ) = 0.21688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.5469 1.9778 1.1479 0.9921 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37840.81365431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76571108
PAW double counting = 34892.31980540 -34222.73044873
entropy T*S EENTRO = 0.00316601
eigenvalues EBANDS = -2578.62895634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71384217 eV
energy without entropy = -445.71700818 energy(sigma->0) = -445.71489751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2338175E-02 (-0.5852323E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1845284 magnetization
Broyden mixing:
rms(total) = 0.10779E-01 rms(broyden)= 0.10775E-01
rms(prec ) = 0.13897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.7965 2.4454 0.9498 1.1165 1.1165 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37843.76887875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94565520
PAW double counting = 34899.00258567 -34229.41314184
entropy T*S EENTRO = 0.00316500
eigenvalues EBANDS = -2575.85610034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71618035 eV
energy without entropy = -445.71934535 energy(sigma->0) = -445.71723535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2216778E-02 (-0.3043525E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1784151 magnetization
Broyden mixing:
rms(total) = 0.66655E-02 rms(broyden)= 0.66597E-02
rms(prec ) = 0.89261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
2.6816 2.2793 1.1393 1.0245 1.1160 1.1160 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.69258414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04103218
PAW double counting = 34880.84993130 -34211.25245029
entropy T*S EENTRO = 0.00316120
eigenvalues EBANDS = -2574.03802209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71839712 eV
energy without entropy = -445.72155833 energy(sigma->0) = -445.71945086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7880177E-03 (-0.4288620E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1810665 magnetization
Broyden mixing:
rms(total) = 0.43711E-02 rms(broyden)= 0.43691E-02
rms(prec ) = 0.68673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.8491 2.2992 1.5941 1.0407 1.0407 1.1251 1.1251 0.9657 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.51363756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03046791
PAW double counting = 34874.36539170 -34204.77052051
entropy T*S EENTRO = 0.00316140
eigenvalues EBANDS = -2574.20458280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71918514 eV
energy without entropy = -445.72234654 energy(sigma->0) = -445.72023894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2327743E-02 (-0.5476307E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1807419 magnetization
Broyden mixing:
rms(total) = 0.30509E-02 rms(broyden)= 0.30485E-02
rms(prec ) = 0.45844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
3.3614 2.3542 2.3542 1.0157 1.0157 1.0763 1.0763 1.0975 0.8867 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37846.19471572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06475627
PAW double counting = 34861.25719823 -34191.67188585
entropy T*S EENTRO = 0.00316078
eigenvalues EBANDS = -2573.55056132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72151289 eV
energy without entropy = -445.72467367 energy(sigma->0) = -445.72256648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1853541E-02 (-0.3302707E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1816898 magnetization
Broyden mixing:
rms(total) = 0.28389E-02 rms(broyden)= 0.28379E-02
rms(prec ) = 0.35246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
3.8498 2.5445 2.3406 1.0145 1.0145 1.0488 1.0488 1.1421 0.8892 0.9471
0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37846.31853898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06875045
PAW double counting = 34854.23212993 -34184.64849730
entropy T*S EENTRO = 0.00316002
eigenvalues EBANDS = -2573.43090528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72336643 eV
energy without entropy = -445.72652645 energy(sigma->0) = -445.72441977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9857032E-03 (-0.2365107E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1828350 magnetization
Broyden mixing:
rms(total) = 0.18358E-02 rms(broyden)= 0.18341E-02
rms(prec ) = 0.22519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
4.3014 2.6037 2.3217 1.2411 1.2411 1.0308 1.0308 1.0923 0.9723 0.9723
0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37846.16496490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06387411
PAW double counting = 34858.76296354 -34189.17618792
entropy T*S EENTRO = 0.00315986
eigenvalues EBANDS = -2573.58373154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72435213 eV
energy without entropy = -445.72751199 energy(sigma->0) = -445.72540542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5619335E-03 (-0.1017768E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1823937 magnetization
Broyden mixing:
rms(total) = 0.17811E-02 rms(broyden)= 0.17801E-02
rms(prec ) = 0.20062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
5.2894 2.7987 2.2962 2.1355 1.0068 1.0068 1.0042 1.0042 1.0024 0.9612
0.9612 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37846.03962236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06394576
PAW double counting = 34867.21587246 -34197.62902061
entropy T*S EENTRO = 0.00315986
eigenvalues EBANDS = -2573.70978389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72491406 eV
energy without entropy = -445.72807392 energy(sigma->0) = -445.72596735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2973419E-03 (-0.4669016E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1822797 magnetization
Broyden mixing:
rms(total) = 0.10241E-02 rms(broyden)= 0.10236E-02
rms(prec ) = 0.11527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
6.1231 2.9875 2.3400 2.3400 1.0752 1.0752 0.9887 0.9887 0.9598 0.9598
0.9901 0.9901 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.85438918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06027420
PAW double counting = 34870.88986788 -34201.30301239
entropy T*S EENTRO = 0.00316011
eigenvalues EBANDS = -2573.89164675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72521141 eV
energy without entropy = -445.72837152 energy(sigma->0) = -445.72626478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1043566E-03 (-0.4335219E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1821431 magnetization
Broyden mixing:
rms(total) = 0.77990E-03 rms(broyden)= 0.77883E-03
rms(prec ) = 0.85825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
6.3854 3.0580 2.3369 2.3369 1.0212 1.0212 1.0460 1.0460 1.1091 1.1091
0.9657 0.9657 0.9434 0.9434 0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.72262277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05786418
PAW double counting = 34871.04813180 -34201.46074645
entropy T*S EENTRO = 0.00316024
eigenvalues EBANDS = -2574.02163748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72531576 eV
energy without entropy = -445.72847600 energy(sigma->0) = -445.72636917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4181363E-04 (-0.5640579E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1820853 magnetization
Broyden mixing:
rms(total) = 0.51008E-03 rms(broyden)= 0.50999E-03
rms(prec ) = 0.57743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
7.0071 3.0375 2.3858 2.3858 1.0305 1.0305 1.3146 1.3146 0.9536 0.9536
1.0231 1.0231 1.0371 0.8878 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.66112055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05751919
PAW double counting = 34870.69744348 -34201.10955347
entropy T*S EENTRO = 0.00316022
eigenvalues EBANDS = -2574.08334116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72535758 eV
energy without entropy = -445.72851779 energy(sigma->0) = -445.72641098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4388058E-04 (-0.4823187E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1820108 magnetization
Broyden mixing:
rms(total) = 0.28487E-03 rms(broyden)= 0.28466E-03
rms(prec ) = 0.34054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
7.3421 3.2032 2.5087 2.1381 2.0670 1.0308 1.0308 1.0252 1.0252 1.1016
1.1016 1.0724 1.0724 0.9757 0.9757 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.59138933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05766910
PAW double counting = 34869.64349257 -34200.05542246
entropy T*S EENTRO = 0.00316019
eigenvalues EBANDS = -2574.15344624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72540146 eV
energy without entropy = -445.72856164 energy(sigma->0) = -445.72645485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3510642E-04 (-0.2658648E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1819946 magnetization
Broyden mixing:
rms(total) = 0.17575E-03 rms(broyden)= 0.17560E-03
rms(prec ) = 0.21064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
7.6422 3.5537 2.6717 2.2674 2.2674 1.0449 1.0449 1.2136 1.2136 0.9774
0.9774 1.0352 1.0352 1.1048 0.9170 0.9170 0.8699 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.50396017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05719493
PAW double counting = 34868.60516135 -34199.01733205
entropy T*S EENTRO = 0.00316017
eigenvalues EBANDS = -2574.24019552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72543656 eV
energy without entropy = -445.72859673 energy(sigma->0) = -445.72648995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1835981E-04 (-0.2412202E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1820014 magnetization
Broyden mixing:
rms(total) = 0.15959E-03 rms(broyden)= 0.15942E-03
rms(prec ) = 0.17657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
7.7665 3.8419 2.8273 2.2991 2.2991 1.0518 1.0518 1.0567 1.0567 1.1620
1.1620 1.0255 1.0255 0.9637 0.9637 0.9724 0.9018 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.43954338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05657316
PAW double counting = 34867.94959642 -34198.36186920
entropy T*S EENTRO = 0.00316015
eigenvalues EBANDS = -2574.30390679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72545492 eV
energy without entropy = -445.72861507 energy(sigma->0) = -445.72650831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6674523E-05 (-0.7574492E-07)
number of electron 325.9999971 magnetization
augmentation part 9.1820014 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23131.48866051
-Hartree energ DENC = -37845.41320087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05641187
PAW double counting = 34867.88467912 -34198.29675730
entropy T*S EENTRO = 0.00316014
eigenvalues EBANDS = -2574.33028929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72546160 eV
energy without entropy = -445.72862174 energy(sigma->0) = -445.72651498
--------------------------------------------------------------------------------------------------------
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 -89.3007 2 -89.3422 3 -89.2985 4 -89.3228 5 -89.6414
6 -89.5990 7 -89.2229 8 -89.6540 9 -89.2186 10 -89.6488
11 -91.4144 12 -89.2613 13 -89.3082 14 -89.2752 15 -89.3660
16 -89.6120 17 -89.5895 18 -89.3420 19 -89.6477 20 -89.3550
21 -89.6571 22 -89.2957 23 -89.3589 24 -89.2993 25 -89.3197
26 -89.8044 27 -89.5867 28 -89.1876 29 -89.6550 30 -89.2110
31 -89.6465 32 -89.2673 33 -89.3166 34 -89.2747 35 -89.3662
36 -89.5252 37 -89.8424 38 -89.3675 39 -89.6431 40 -89.3952
41 -89.6572 42 -91.3126 43 -76.9744 44 -76.5050 45 -76.4653
46 -76.4702 47 -76.4378 48 -76.4075 49 -76.4680 50 -76.4695
51 -76.4683 52 -76.4657 53 -76.4609 54 -76.4668 55 -76.4829
56 -76.9589 57 -76.4711 58 -76.4646 59 -39.7236 60 -39.7792
61 -39.8099 62 -39.6928 63 -40.4359 64 -39.8092 65 -39.7803
66 -40.5422 67 -39.6360 68 -39.7870 69 -39.8076 70 -39.6866
71 -39.8083 72 -39.7770 73 -39.6967 74 -70.9476 75 -81.5818
76 -81.4035 77 -81.2116 78 -81.7471 79 -79.2640 80 -81.7554
E-fermi : -0.0625 XC(G=0): -5.5316 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2061 2.00000
2 -26.0294 2.00000
3 -25.8200 2.00000
4 -25.4357 2.00000
5 -25.2889 2.00000
6 -23.6589 2.00000
7 -21.2635 2.00000
8 -21.1995 2.00000
9 -21.1563 2.00000
10 -21.0965 2.00000
11 -20.9863 2.00000
12 -20.7625 2.00000
13 -20.6916 2.00000
14 -20.6794 2.00000
15 -20.6705 2.00000
16 -20.6697 2.00000
17 -20.6696 2.00000
18 -20.6668 2.00000
19 -20.6634 2.00000
20 -20.2321 2.00000
21 -20.1712 2.00000
22 -20.1316 2.00000
23 -16.4013 2.00000
24 -11.8797 2.00000
25 -11.2695 2.00000
26 -11.0670 2.00000
27 -10.8149 2.00000
28 -10.7576 2.00000
29 -10.6200 2.00000
30 -10.3583 2.00000
31 -10.3067 2.00000
32 -10.1997 2.00000
33 -10.0725 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 26.692 0.002 0.001 0.000 0.003 0.001 0.000
26.692 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29302.30554-34655.17115 28484.28861 87.83029 -30.04749 -56.30288
Hartree 33702.38203-28394.53794 32537.48193 19.11328 13.58107 5.14413
E(xc) -1328.75932 -1329.93022 -1327.68114 0.28197 -0.07568 -0.22543
Local -67260.63089 58788.07319-65257.29565 -98.25719 5.09012 32.87594
n-local 903.38787 906.53580 904.30273 1.93156 -3.31374 -0.27160
augment -25.24969 -20.49131 -22.29887 -1.21392 1.15129 2.71882
Kinetic 4562.26370 4542.13619 4516.33597 -10.17660 13.47869 15.10897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2559010 -18.8287848 -20.3097670 -0.4906150 -0.1357491 -0.9520542
in kB 0.1949344 -14.3429622 -15.4711111 -0.3737295 -0.1034078 -0.7252341
external PRESSURE = -9.8730463 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)
-----------------------------------------------------------------------------------
6.50382 7.78631 0.68801 0.003574 0.016350 0.010938
6.50921 9.75543 4.81394 -0.010464 -0.008099 -0.023219
0.75622 7.78302 2.08665 0.001188 -0.000647 -0.006249
0.75666 9.71287 3.44730 -0.014915 0.006221 0.020485
6.55327 13.68227 4.73098 -0.006448 0.037767 0.018907
0.78140 13.60467 3.33275 0.025519 -0.005880 0.000610
6.51287 11.62832 0.69594 -0.011729 0.010037 -0.018224
6.47637 5.81407 4.79030 0.002674 -0.001331 -0.003908
0.75863 11.61432 2.07697 -0.023344 -0.017530 -0.055902
0.72803 5.79507 3.40403 0.003348 0.003989 0.006237
2.52467 16.58702 5.59924 0.032461 0.280505 -0.029903
6.50699 7.79769 6.12444 0.004790 -0.003969 0.018304
6.50894 9.72403 10.17026 0.004842 0.004930 -0.031001
0.76011 7.81755 7.51558 -0.000074 -0.006988 -0.017654
0.76386 9.79979 8.80978 -0.009350 -0.036930 0.027803
6.51906 13.63341 10.25964 0.011171 0.003772 0.060474
0.80278 13.71911 8.94308 -0.008231 -0.028393 0.018791
6.51760 11.74378 6.10906 -0.012742 -0.005424 0.018680
6.47579 5.79443 10.21434 0.004546 0.003972 -0.006483
0.75902 11.79687 7.50822 -0.006574 -0.048424 0.000248
0.72994 5.81799 8.83322 0.005108 0.012792 -0.004054
2.67235 7.78603 0.68817 0.004725 -0.007392 0.012760
2.67279 9.76049 4.80946 0.011138 -0.057367 -0.062589
4.58801 7.78739 2.08757 0.003476 0.018495 0.003323
4.59422 9.71798 3.45163 0.020407 0.011008 0.017229
2.71162 13.60731 4.66973 -0.024472 -0.058690 -0.061216
4.65522 13.62788 3.34495 -0.056445 -0.001825 0.035598
2.68888 11.60466 0.73469 0.022725 -0.016413 0.036908
2.64399 5.81191 4.78867 -0.001563 0.002740 -0.003712
4.61239 11.62586 2.08851 0.020040 -0.004671 -0.030794
4.56015 5.79993 3.40563 0.001000 0.007779 -0.000012
2.67190 7.79932 6.11856 -0.000186 -0.024646 0.019360
2.67831 9.72452 10.17621 -0.005520 -0.005643 -0.029144
4.58774 7.80739 7.50971 0.000709 -0.006213 -0.021619
4.59174 9.78030 8.80987 0.009745 -0.014428 0.032830
2.68631 13.58308 10.31558 0.059508 0.058166 0.031981
4.57316 13.66789 8.92679 0.095054 -0.148722 0.089684
2.67227 11.73089 6.12040 0.006477 0.005276 0.014138
2.64503 5.79391 10.21569 0.000464 -0.000695 -0.004516
4.59653 11.76144 7.49145 0.005048 -0.011641 0.004457
4.55974 5.81360 8.83133 0.000471 0.001119 0.006425
4.66398 16.67950 7.97795 -0.240180 0.294817 -0.069543
2.67819 14.99068 5.62720 -0.036330 0.153671 -0.151616
0.85058 14.94777 2.30530 -0.001240 -0.061629 0.031521
2.56255 4.50784 5.86069 -0.005817 0.021479 0.001345
0.64441 4.48200 2.34284 -0.002217 0.020959 0.000776
2.78531 14.92250 0.50379 0.030543 -0.040305 0.003255
1.04985 15.20513 8.21516 -0.122543 -0.121576 0.007413
2.56125 4.48404 0.44319 -0.002093 0.016530 -0.001591
0.64737 4.52716 7.74520 -0.003262 0.024291 0.003439
6.52550 15.03165 5.73192 -0.031638 -0.103241 -0.043917
4.69826 14.96323 2.31151 0.016341 -0.058140 0.029005
6.39286 4.51184 5.86422 -0.002364 0.013335 -0.000903
4.47815 4.48844 2.34255 -0.003288 0.015301 0.002430
6.59479 14.95333 0.47818 0.010496 -0.012812 -0.038798
4.52159 15.08535 8.03048 0.043790 -0.040467 0.048520
6.39306 4.48459 0.44194 -0.002698 0.021721 -0.004485
4.47774 4.51978 7.74734 -0.002644 0.019461 0.001753
0.09370 15.02124 1.64030 -0.025549 0.041675 0.001599
7.15158 4.43469 6.51892 0.007487 -0.002346 0.002237
1.40134 4.39882 1.68829 0.006276 0.000000 -0.000817
2.01719 15.03272 1.14723 -0.013095 0.012466 0.013642
0.26481 15.70251 7.92329 -0.037914 0.095878 -0.034070
7.14999 4.40153 1.09666 0.004117 -0.001080 -0.000360
1.40725 4.44330 7.09240 0.006318 0.001046 0.001117
7.20022 15.72392 5.60697 -0.008934 0.082199 -0.042252
3.93262 15.02720 1.65218 -0.014272 0.024737 0.005753
3.32082 4.42739 6.51509 0.007670 0.003143 0.002762
5.23485 4.40532 1.68777 0.005493 -0.001494 -0.001335
5.83682 15.03998 1.14093 -0.013474 0.007021 -0.003188
3.31811 4.40225 1.09796 0.006196 -0.000618 0.001228
5.23722 4.43915 7.09365 0.007825 -0.001435 -0.000825
3.22311 19.13782 7.20029 -0.049470 -0.105856 0.022339
3.69528 17.36717 6.65939 0.306053 0.041064 -0.000113
6.16606 17.17336 7.77135 0.037174 -0.205707 0.086296
2.62887 17.22868 4.14968 0.205954 -0.129351 0.055069
4.15109 17.33703 9.32955 -0.028123 -0.041700 0.065991
1.05183 16.99756 6.08473 -0.095996 -0.059641 0.052158
3.16602 20.06344 7.40123 -0.050923 0.114389 0.048166
4.65830 18.05681 5.79917 -0.075820 -0.000745 -0.189977
-----------------------------------------------------------------------------------
total drift: 0.036862 0.023122 0.038011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7254615970 eV
energy without entropy= -445.7286217376 energy(sigma->0) = -445.72651498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.923 0.154 1.781
6 0.707 0.932 0.149 1.789
7 0.724 0.940 0.059 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.945 0.060 1.729
10 0.706 0.916 0.147 1.770
11 0.630 0.955 0.486 2.071
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.923 0.060 1.706
16 0.708 0.924 0.148 1.780
17 0.706 0.926 0.156 1.788
18 0.723 0.928 0.057 1.707
19 0.706 0.917 0.148 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
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 1.717
26 0.709 0.915 0.151 1.775
27 0.708 0.928 0.150 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.917 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 1.708
35 0.722 0.926 0.061 1.709
36 0.708 0.937 0.151 1.796
37 0.706 0.912 0.152 1.770
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.627 0.955 0.490 2.072
43 1.239 2.968 0.006 4.213
44 1.248 2.931 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 2.934 0.009 4.190
48 1.249 2.932 0.010 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.237 2.974 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
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 0.150 0.006 0.000 0.157
67 0.136 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 0.142 0.007 0.001 0.150
74 0.990 2.056 0.019 3.065
75 1.474 3.751 0.006 5.231
76 1.475 3.747 0.006 5.228
77 1.475 3.748 0.006 5.230
78 1.473 3.755 0.005 5.233
79 1.472 3.748 0.008 5.227
80 1.494 3.634 0.010 5.137
--------------------------------------------------
tot 61.81 110.48 4.99 177.28
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 711.667
User time (sec): 709.555
System time (sec): 2.112
Elapsed time (sec): 711.921
Maximum memory used (kb): 1577036.
Average memory used (kb): N/A
Minor page faults: 167179
Major page faults: 0
Voluntary context switches: 8657