./neb0_image00_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 07:48:32
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 0.306 0.064- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.097 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 0.540 0.434- 51 1.66 27 2.35 6 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 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
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 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.352 0.657 0.519- 76 1.60 78 1.61 43 1.63 74 1.69
12 0.847 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.097 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.536 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.097 0.540 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.849 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 21 2.36 41 2.36 1 2.38
20 0.098 0.464 0.693- 18 2.37 15 2.37 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 0.347 0.306 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.597 0.306 0.193- 25 2.36 1 2.38 22 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 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.536 0.306- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.348 0.458 0.065- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.457 0.191- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.597 0.307 0.693- 35 2.36 32 2.37 12 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 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.66 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 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.366 0.593 0.517- 11 1.63 26 1.66
44 0.111 0.589 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.176 0.216- 61 1.00 10 1.69
47 0.360 0.588 0.046- 62 1.01 36 1.68
48 0.106 0.595 0.739- 63 0.98 17 1.66
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 0.838 0.596 0.513- 66 0.98 5 1.66
52 0.613 0.588 0.210- 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 0.591 0.594 0.743- 42 1.62 37 1.66
57 0.833 0.176 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 0.932 0.174 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 0.010 0.621 0.742- 48 0.98
64 0.932 0.173 0.102- 57 1.00
65 0.182 0.174 0.655- 50 1.01
66 0.937 0.621 0.517- 51 0.98
67 0.512 0.592 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.155- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.682 0.174 0.655- 58 1.01
73 0.461 0.725 0.640- 74 1.04
74 0.473 0.684 0.633- 73 1.04 42 1.69 11 1.69
75 0.810 0.671 0.721- 42 1.62
76 0.404 0.680 0.386- 11 1.60
77 0.565 0.681 0.874- 42 1.60
78 0.147 0.671 0.531- 11 1.61
79 0.421 0.793 0.667- 80 1.61
80 0.580 0.814 0.584- 79 1.61
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)
0.847547220 0.306468190 0.063600130
0.847794250 0.384974630 0.444705970
0.097343080 0.306543970 0.193365700
0.097796610 0.382793970 0.318176600
0.852731360 0.540382320 0.434111530
0.103399120 0.537003870 0.309102910
0.849496760 0.457678030 0.064997550
0.843850570 0.228644120 0.441946360
0.098979230 0.458035400 0.193236100
0.093942850 0.228047210 0.314374200
0.351597530 0.657313480 0.518753880
0.847219680 0.307161330 0.564040920
0.849052730 0.382757980 0.938938370
0.097357840 0.307046990 0.692862390
0.098627130 0.384862010 0.811892170
0.849448370 0.536405550 0.949140280
0.097294110 0.540124660 0.822216800
0.849447420 0.463790650 0.563332680
0.843854780 0.227911970 0.942859510
0.098386570 0.463595240 0.693274330
0.093796320 0.228601300 0.815091720
0.347226760 0.306406540 0.063592440
0.348176500 0.384779180 0.444448450
0.597420490 0.306290440 0.193057810
0.598167080 0.382536340 0.317726200
0.356252310 0.538760090 0.432900580
0.605163110 0.536096090 0.306330520
0.347790310 0.457615570 0.065112520
0.344154160 0.228592480 0.441933330
0.599070520 0.457338430 0.191319180
0.594025410 0.227773660 0.313979240
0.347607380 0.307075840 0.564159380
0.347954230 0.382694930 0.939011560
0.597461290 0.307173930 0.693232600
0.598574090 0.384926360 0.812729210
0.346563410 0.536376210 0.949720350
0.596621940 0.538516340 0.824990600
0.348879530 0.463233530 0.564069950
0.343673670 0.227871380 0.942891710
0.599336570 0.463321870 0.692881390
0.593746410 0.228674950 0.815255570
0.605603310 0.657584130 0.740759370
0.366408200 0.593295270 0.516986190
0.111431140 0.589471990 0.213410840
0.333018400 0.177544260 0.541818250
0.082950770 0.176426980 0.216086180
0.360038580 0.588434830 0.045829810
0.105864430 0.595241700 0.739477380
0.332835770 0.176227720 0.041124360
0.083059300 0.177561120 0.715151870
0.838442320 0.596302150 0.513392110
0.613426640 0.588223100 0.210097470
0.833096740 0.177663710 0.542014990
0.583115790 0.176098680 0.215857040
0.862001780 0.588893070 0.044396820
0.590945910 0.593603030 0.742867060
0.833154250 0.176279770 0.041139600
0.583015030 0.177706970 0.715144790
0.011590900 0.592915440 0.153163310
0.932396970 0.174400500 0.602216800
0.181923870 0.172930230 0.155890280
0.260777150 0.593016020 0.106109900
0.009966170 0.620754740 0.741776110
0.931966930 0.172984020 0.101566200
0.182371000 0.174285860 0.655003100
0.937260350 0.620713910 0.516762830
0.512073900 0.592391710 0.151283900
0.432219090 0.174287010 0.602069430
0.681955040 0.172719600 0.155488790
0.761872390 0.592868280 0.104651010
0.431880200 0.172785900 0.101292640
0.682335050 0.174447580 0.654978610
0.460601680 0.725263210 0.640209090
0.472684690 0.684339240 0.633050210
0.810011920 0.670931240 0.720980890
0.403672920 0.680019550 0.386306710
0.564848650 0.681111000 0.874403670
0.146818550 0.671405090 0.531085660
0.421285950 0.793216440 0.667405020
0.580292260 0.813892230 0.583640350
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)
0.84754722 0.30646819 0.06360013
0.84779425 0.38497463 0.44470597
0.09734308 0.30654397 0.19336570
0.09779661 0.38279397 0.31817660
0.85273136 0.54038232 0.43411153
0.10339912 0.53700387 0.30910291
0.84949676 0.45767803 0.06499755
0.84385057 0.22864412 0.44194636
0.09897923 0.45803540 0.19323610
0.09394285 0.22804721 0.31437420
0.35159753 0.65731348 0.51875388
0.84721968 0.30716133 0.56404092
0.84905273 0.38275798 0.93893837
0.09735784 0.30704699 0.69286239
0.09862713 0.38486201 0.81189217
0.84944837 0.53640555 0.94914028
0.09729411 0.54012466 0.82221680
0.84944742 0.46379065 0.56333268
0.84385478 0.22791197 0.94285951
0.09838657 0.46359524 0.69327433
0.09379632 0.22860130 0.81509172
0.34722676 0.30640654 0.06359244
0.34817650 0.38477918 0.44444845
0.59742049 0.30629044 0.19305781
0.59816708 0.38253634 0.31772620
0.35625231 0.53876009 0.43290058
0.60516311 0.53609609 0.30633052
0.34779031 0.45761557 0.06511252
0.34415416 0.22859248 0.44193333
0.59907052 0.45733843 0.19131918
0.59402541 0.22777366 0.31397924
0.34760738 0.30707584 0.56415938
0.34795423 0.38269493 0.93901156
0.59746129 0.30717393 0.69323260
0.59857409 0.38492636 0.81272921
0.34656341 0.53637621 0.94972035
0.59662194 0.53851634 0.82499060
0.34887953 0.46323353 0.56406995
0.34367367 0.22787138 0.94289171
0.59933657 0.46332187 0.69288139
0.59374641 0.22867495 0.81525557
0.60560331 0.65758413 0.74075937
0.36640820 0.59329527 0.51698619
0.11143114 0.58947199 0.21341084
0.33301840 0.17754426 0.54181825
0.08295077 0.17642698 0.21608618
0.36003858 0.58843483 0.04582981
0.10586443 0.59524170 0.73947738
0.33283577 0.17622772 0.04112436
0.08305930 0.17756112 0.71515187
0.83844232 0.59630215 0.51339211
0.61342664 0.58822310 0.21009747
0.83309674 0.17766371 0.54201499
0.58311579 0.17609868 0.21585704
0.86200178 0.58889307 0.04439682
0.59094591 0.59360303 0.74286706
0.83315425 0.17627977 0.04113960
0.58301503 0.17770697 0.71514479
0.01159090 0.59291544 0.15316331
0.93239697 0.17440050 0.60221680
0.18192387 0.17293023 0.15589028
0.26077715 0.59301602 0.10610990
0.00996617 0.62075474 0.74177611
0.93196693 0.17298402 0.10156620
0.18237100 0.17428586 0.65500310
0.93726035 0.62071391 0.51676283
0.51207390 0.59239171 0.15128390
0.43221909 0.17428701 0.60206943
0.68195504 0.17271960 0.15548879
0.76187239 0.59286828 0.10465101
0.43188020 0.17278590 0.10129264
0.68233505 0.17444758 0.65497861
0.46060168 0.72526321 0.64020909
0.47268469 0.68433924 0.63305021
0.81001192 0.67093124 0.72098089
0.40367292 0.68001955 0.38630671
0.56484865 0.68111100 0.87440367
0.14681855 0.67140509 0.53108566
0.42128595 0.79321644 0.66740502
0.58029226 0.81389223 0.58364035
position of ions in cartesian coordinates (Angst):
6.49483910 7.76167467 0.68925114
6.49673212 9.74994447 4.81939422
0.74594976 7.76359389 2.09555437
0.74942520 9.69471664 3.44816254
6.53456568 13.68583071 4.70457952
0.79235780 13.60026741 3.34982860
6.50977862 11.59124532 0.70439535
6.46651130 5.79068671 4.78948761
0.75848774 11.60029615 2.09414986
0.71989345 5.77556925 3.40695494
2.69432703 16.64725266 5.62187067
6.49232913 7.77922928 6.11265810
6.50637598 9.69380515 10.17551924
0.74606286 7.77633348 7.50872986
0.75578956 9.74709224 8.79868654
6.50940780 13.58511424 10.28607999
0.74557449 13.67930516 8.91057724
6.50940052 11.74605476 6.10498272
6.46654356 5.77214413 10.21801365
0.75394612 11.74110577 7.51319417
0.71877058 5.78960224 8.83336089
2.66083338 7.76011331 0.68916781
2.66811134 9.74499447 4.81660341
4.57809296 7.75717294 2.09221768
4.58381415 9.68819185 3.44328144
2.72999708 13.64474579 4.69145614
4.63742543 13.57727679 3.31978349
2.66515192 11.58966345 0.70564131
2.63728774 5.78937887 4.78934640
4.59073730 11.58264455 2.07337570
4.55207612 5.76864127 3.40267466
2.66375011 7.77706414 6.11394188
2.66640806 9.69220834 10.17631242
4.57840561 7.77954839 7.51274193
4.58693311 9.74872198 8.80775776
2.65575007 13.58437117 10.29236636
4.57197359 13.63857253 8.94063763
2.67349873 11.73194503 6.11297271
2.63360570 5.77111614 10.21836261
4.59277607 11.73418234 7.50893577
4.54993811 5.79146752 8.83513658
4.64079872 16.65410719 8.02780189
2.80782268 15.02591467 5.60271376
0.85390797 14.92908551 2.31278876
2.55195330 4.49652144 5.87182525
0.63566005 4.46822498 2.34178212
2.75901164 14.90281819 0.49666957
0.81124971 15.07521034 8.01390863
2.55055379 4.46317848 0.44567538
0.63649172 4.49694844 7.75028675
6.42506734 15.10206751 5.56376378
4.70074968 14.89745588 2.27688091
6.38410363 4.49954665 5.87395737
4.46847461 4.45991039 2.33929887
6.60560584 14.91442367 0.48113988
4.52847760 15.03370906 8.05064347
6.38454433 4.46449671 0.44584054
4.46770248 4.50064226 7.75021003
0.08882223 15.01629502 1.65987061
7.14505122 4.41690194 6.52638004
1.39410081 4.37966559 1.68942350
1.99836138 15.01884233 1.14994057
0.07637176 15.72135870 8.03882057
7.14175578 4.38102789 1.10069932
1.39752721 4.41399855 7.09843890
7.18231979 15.72032463 5.60029315
3.92407350 15.00303093 1.63950296
3.31213811 4.41402767 6.52478295
5.22588967 4.37433113 1.68507244
5.83830431 15.01510063 1.13413020
3.30954116 4.37601026 1.09773468
5.22880172 4.41809430 7.09817349
3.52963673 18.36816111 6.93811236
3.62223005 17.33171246 6.86052972
6.20720234 16.99213877 7.81345736
3.09338595 17.22231113 4.18650626
4.32849169 17.24995341 9.47613992
1.12508523 17.00413959 5.75551338
3.22835636 20.08915820 7.23284173
4.44683762 20.61279740 6.32506222
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2363
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087750E+04 (-0.1160523E+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 = 21424.08854574
-Hartree energ DENC = -35608.29149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65966148
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02524816
eigenvalues EBANDS = -537.81968903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.74962325 eV
energy without entropy = 2087.72437508 energy(sigma->0) = 2087.74120719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2225917E+04 (-0.2133904E+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 = 21424.08854574
-Hartree energ DENC = -35608.29149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65966148
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00534884
eigenvalues EBANDS = -2763.71662859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.16721564 eV
energy without entropy = -138.17256448 energy(sigma->0) = -138.16899858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3233557E+03 (-0.3198307E+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 = 21424.08854574
-Hartree energ DENC = -35608.29149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65966148
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02782956
eigenvalues EBANDS = -3087.03919575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.52296120 eV
energy without entropy = -461.49513163 energy(sigma->0) = -461.51368468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1352175E+02 (-0.1322938E+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 = 21424.08854574
-Hartree energ DENC = -35608.29149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65966148
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.04249068
eigenvalues EBANDS = -3100.54628910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.04471567 eV
energy without entropy = -475.00222498 energy(sigma->0) = -475.03055211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5458548E+00 (-0.5430251E+00)
number of electron 325.9999905 magnetization
augmentation part 12.3292651 magnetization
Broyden mixing:
rms(total) = 0.43309E+01 rms(broyden)= 0.43278E+01
rms(prec ) = 0.45346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -35608.29149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65966148
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02922864
eigenvalues EBANDS = -3101.10540592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.59057045 eV
energy without entropy = -475.56134181 energy(sigma->0) = -475.58082757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.1870363E+02 (-0.2278767E+02)
number of electron 325.9999835 magnetization
augmentation part 7.8866948 magnetization
Broyden mixing:
rms(total) = 0.41065E+01 rms(broyden)= 0.41046E+01
rms(prec ) = 0.45051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -35990.00538890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95330538
PAW double counting = 19955.52561345 -19287.10596737
entropy T*S EENTRO = 0.01677710
eigenvalues EBANDS = -2721.24170299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.88694338 eV
energy without entropy = -456.90372048 energy(sigma->0) = -456.89253575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4794631E+01 (-0.4069266E+01)
number of electron 325.9999955 magnetization
augmentation part 9.6083748 magnetization
Broyden mixing:
rms(total) = 0.22184E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.23607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
1.1597 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36037.91443540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34881863
PAW double counting = 23577.63329448 -22907.18583903
entropy T*S EENTRO = -0.02418815
eigenvalues EBANDS = -2668.92038271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.09231224 eV
energy without entropy = -452.06812408 energy(sigma->0) = -452.08424952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6584784E+01 (-0.9623781E+00)
number of electron 325.9999941 magnetization
augmentation part 9.1362594 magnetization
Broyden mixing:
rms(total) = 0.11329E+01 rms(broyden)= 0.11262E+01
rms(prec ) = 0.11580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
1.3756 0.8747 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36079.69595237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20556868
PAW double counting = 29061.40123811 -28391.91926758
entropy T*S EENTRO = -0.01897013
eigenvalues EBANDS = -2624.45056484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50752819 eV
energy without entropy = -445.48855807 energy(sigma->0) = -445.50120482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7281200E+00 (-0.5361495E+00)
number of electron 325.9999937 magnetization
augmentation part 9.1807847 magnetization
Broyden mixing:
rms(total) = 0.65946E+00 rms(broyden)= 0.65765E+00
rms(prec ) = 0.67844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
1.7355 0.3633 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36104.87811139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07629428
PAW double counting = 32138.75272684 -31469.45819347
entropy T*S EENTRO = -0.01818909
eigenvalues EBANDS = -2601.22435528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77940816 eV
energy without entropy = -444.76121907 energy(sigma->0) = -444.77334513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3165017E+00 (-0.8508085E-01)
number of electron 325.9999936 magnetization
augmentation part 9.1061234 magnetization
Broyden mixing:
rms(total) = 0.35867E+00 rms(broyden)= 0.35768E+00
rms(prec ) = 0.36849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.3003 1.2441 1.0281 0.3601 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36125.34125545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31400132
PAW double counting = 33979.31216904 -33310.08062046
entropy T*S EENTRO = -0.02503873
eigenvalues EBANDS = -2582.61258208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46290642 eV
energy without entropy = -444.43786768 energy(sigma->0) = -444.45456017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1060591E-01 (-0.6490969E-01)
number of electron 325.9999938 magnetization
augmentation part 9.2351991 magnetization
Broyden mixing:
rms(total) = 0.23793E+00 rms(broyden)= 0.23578E+00
rms(prec ) = 0.26714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
2.2611 0.3592 0.9587 0.9587 0.9317 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36142.00344040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97844275
PAW double counting = 35135.60770245 -34466.16347109
entropy T*S EENTRO = -0.04554575
eigenvalues EBANDS = -2567.79640841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45230051 eV
energy without entropy = -444.40675476 energy(sigma->0) = -444.43711859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3041364E-02 (-0.4480371E-01)
number of electron 325.9999935 magnetization
augmentation part 9.0180315 magnetization
Broyden mixing:
rms(total) = 0.29132E+00 rms(broyden)= 0.28841E+00
rms(prec ) = 0.31140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
2.2559 1.8093 0.8320 0.8320 0.6879 0.3555 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36138.95652979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08122318
PAW double counting = 35127.40739946 -34457.98068287
entropy T*S EENTRO = -0.01132229
eigenvalues EBANDS = -2570.95976679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44925915 eV
energy without entropy = -444.43793686 energy(sigma->0) = -444.44548505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4146618E-01 (-0.3311767E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1499213 magnetization
Broyden mixing:
rms(total) = 0.45355E-01 rms(broyden)= 0.41367E-01
rms(prec ) = 0.49799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.3026 2.3026 0.9379 0.9379 0.9088 0.6581 0.3529 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36139.69350409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08237923
PAW double counting = 34997.79961231 -34328.22277453
entropy T*S EENTRO = -0.01859030
eigenvalues EBANDS = -2570.32533554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40779296 eV
energy without entropy = -444.38920267 energy(sigma->0) = -444.40159620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1237333E-01 (-0.1521091E-02)
number of electron 325.9999937 magnetization
augmentation part 9.1653232 magnetization
Broyden mixing:
rms(total) = 0.47818E-01 rms(broyden)= 0.47690E-01
rms(prec ) = 0.54168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.4642 2.1024 1.1696 0.9876 0.9876 0.7022 0.7022 0.3542 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36139.48125251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12877277
PAW double counting = 34912.92832653 -34243.30753326
entropy T*S EENTRO = -0.01884150
eigenvalues EBANDS = -2570.64005826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42016629 eV
energy without entropy = -444.40132479 energy(sigma->0) = -444.41388579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1028786E-02 (-0.3320302E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1573147 magnetization
Broyden mixing:
rms(total) = 0.36543E-01 rms(broyden)= 0.36539E-01
rms(prec ) = 0.41565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.5822 2.4095 1.6631 0.9654 0.9654 0.9987 0.6752 0.6752 0.3540 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36140.49208510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22182435
PAW double counting = 34925.83932174 -34256.23902508
entropy T*S EENTRO = -0.01951093
eigenvalues EBANDS = -2569.70214000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42119507 eV
energy without entropy = -444.40168415 energy(sigma->0) = -444.41469143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3040176E-02 (-0.9535317E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1276309 magnetization
Broyden mixing:
rms(total) = 0.31208E-01 rms(broyden)= 0.30586E-01
rms(prec ) = 0.33603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.9442 2.4454 1.7276 0.9851 0.9851 1.0378 0.7204 0.7204 0.6408 0.3538
0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36140.70916161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27742945
PAW double counting = 34914.97190695 -34245.38239295
entropy T*S EENTRO = -0.02467745
eigenvalues EBANDS = -2569.52775958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42423525 eV
energy without entropy = -444.39955780 energy(sigma->0) = -444.41600943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1857824E-02 (-0.8401199E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1294428 magnetization
Broyden mixing:
rms(total) = 0.24726E-01 rms(broyden)= 0.24711E-01
rms(prec ) = 0.27114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.1935 2.4428 1.9616 1.0540 1.0540 0.9816 0.9816 0.9339 0.6814 0.6814
0.3539 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36140.83907611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28206924
PAW double counting = 34899.43231894 -34229.83994646
entropy T*S EENTRO = -0.02455299
eigenvalues EBANDS = -2569.40732563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42609307 eV
energy without entropy = -444.40154008 energy(sigma->0) = -444.41790874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2101255E-02 (-0.2150103E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1396995 magnetization
Broyden mixing:
rms(total) = 0.33943E-02 rms(broyden)= 0.28750E-02
rms(prec ) = 0.38436E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
3.5898 2.4976 2.2228 1.0999 1.0999 0.9582 0.9582 1.1195 0.9878 0.6901
0.6901 0.3539 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.08215703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28142784
PAW double counting = 34888.22750174 -34218.63475174
entropy T*S EENTRO = -0.02289883
eigenvalues EBANDS = -2569.16773626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42819433 eV
energy without entropy = -444.40529550 energy(sigma->0) = -444.42056139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2094051E-02 (-0.4124422E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1438517 magnetization
Broyden mixing:
rms(total) = 0.61009E-02 rms(broyden)= 0.60470E-02
rms(prec ) = 0.67770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
3.7946 2.5469 2.4212 1.3494 1.0197 1.0197 1.1193 0.9408 0.9408 0.3539
0.4156 0.7363 0.7363 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.09853748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27590589
PAW double counting = 34886.51741135 -34216.92257813
entropy T*S EENTRO = -0.02244594
eigenvalues EBANDS = -2569.15046401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43028838 eV
energy without entropy = -444.40784244 energy(sigma->0) = -444.42280640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8045465E-03 (-0.1264606E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1444469 magnetization
Broyden mixing:
rms(total) = 0.63753E-02 rms(broyden)= 0.63714E-02
rms(prec ) = 0.71051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
4.1770 2.5605 2.5605 1.2026 1.2026 1.2238 1.2238 0.9621 0.9621 0.3539
0.4156 0.7975 0.7975 0.6823 0.6823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.15637142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27561760
PAW double counting = 34892.16942784 -34222.57474772
entropy T*S EENTRO = -0.02242489
eigenvalues EBANDS = -2569.09301429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43109293 eV
energy without entropy = -444.40866804 energy(sigma->0) = -444.42361797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3434684E-03 (-0.8630584E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1425247 magnetization
Broyden mixing:
rms(total) = 0.28658E-02 rms(broyden)= 0.28466E-02
rms(prec ) = 0.31458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
4.3923 2.9275 2.5341 1.5528 1.2840 1.2840 0.9535 0.9535 0.9553 0.9553
0.3539 0.4156 0.6999 0.6999 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.22133733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27996714
PAW double counting = 34898.43850744 -34228.84531584
entropy T*S EENTRO = -0.02277011
eigenvalues EBANDS = -2569.03090763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43143640 eV
energy without entropy = -444.40866629 energy(sigma->0) = -444.42384636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2923177E-03 (-0.3060281E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1415072 magnetization
Broyden mixing:
rms(total) = 0.12242E-02 rms(broyden)= 0.12031E-02
rms(prec ) = 0.13335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
6.0063 2.9709 2.4286 2.0488 1.1090 1.1090 1.1626 1.1626 0.9496 0.9496
0.3539 0.4156 0.9706 0.9706 0.8735 0.7001 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.24062160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27968020
PAW double counting = 34902.10467527 -34232.51178827
entropy T*S EENTRO = -0.02290368
eigenvalues EBANDS = -2569.01119058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43172871 eV
energy without entropy = -444.40882503 energy(sigma->0) = -444.42409415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1821642E-03 (-0.6008397E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1416436 magnetization
Broyden mixing:
rms(total) = 0.14077E-02 rms(broyden)= 0.14070E-02
rms(prec ) = 0.15320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
6.1390 2.9851 2.3332 2.1405 1.2298 1.2298 1.0128 1.0128 1.0744 0.9713
0.9713 0.3539 0.4156 0.8938 0.6984 0.6984 0.7784 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.23952756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27861530
PAW double counting = 34899.85884393 -34230.26523454
entropy T*S EENTRO = -0.02284337
eigenvalues EBANDS = -2569.01218458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43191088 eV
energy without entropy = -444.40906751 energy(sigma->0) = -444.42429642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2591963E-04 (-0.5860513E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1417322 magnetization
Broyden mixing:
rms(total) = 0.12167E-02 rms(broyden)= 0.12167E-02
rms(prec ) = 0.13368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
6.4942 3.0304 2.3761 2.3761 1.1125 1.1125 1.2407 1.2407 1.3315 1.0811
0.9579 0.9579 0.3539 0.4156 0.8214 0.7016 0.7016 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.23287802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27801906
PAW double counting = 34898.94011420 -34229.34635907
entropy T*S EENTRO = -0.02285477
eigenvalues EBANDS = -2569.01839815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43193680 eV
energy without entropy = -444.40908203 energy(sigma->0) = -444.42431854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6349571E-04 (-0.1212662E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1413343 magnetization
Broyden mixing:
rms(total) = 0.37577E-03 rms(broyden)= 0.36146E-03
rms(prec ) = 0.39470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
6.7505 3.1146 2.4390 2.4390 1.4009 1.2470 1.2470 1.0698 1.0698 1.1883
0.9685 0.9685 0.3539 0.4156 0.8689 0.8689 0.6972 0.6972 0.7795 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.24139356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27865497
PAW double counting = 34899.11768801 -34229.52408296
entropy T*S EENTRO = -0.02295459
eigenvalues EBANDS = -2569.01033210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43200029 eV
energy without entropy = -444.40904570 energy(sigma->0) = -444.42434876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2316512E-04 (-0.2132810E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1410676 magnetization
Broyden mixing:
rms(total) = 0.62576E-03 rms(broyden)= 0.62214E-03
rms(prec ) = 0.68208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
6.9911 3.2940 2.6723 2.4376 1.7474 1.0536 1.0536 1.2978 1.2978 0.3539
0.4156 1.0858 1.0858 1.0749 0.9038 0.9038 0.9205 0.9205 0.7008 0.7008
0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.24089476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27868121
PAW double counting = 34898.96037445 -34229.36689500
entropy T*S EENTRO = -0.02300108
eigenvalues EBANDS = -2569.01070822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43202346 eV
energy without entropy = -444.40902238 energy(sigma->0) = -444.42435643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2341255E-04 (-0.1740234E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1411790 magnetization
Broyden mixing:
rms(total) = 0.29277E-03 rms(broyden)= 0.29249E-03
rms(prec ) = 0.32454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
7.2104 3.6523 2.6872 2.4340 2.0283 1.0735 1.0735 1.2203 1.2203 0.3539
0.4156 1.0737 1.0737 0.9663 0.9663 0.9848 0.9848 0.8675 0.6992 0.6992
0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.24217964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27854418
PAW double counting = 34898.57884337 -34228.98533073
entropy T*S EENTRO = -0.02297818
eigenvalues EBANDS = -2569.00936581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43204687 eV
energy without entropy = -444.40906869 energy(sigma->0) = -444.42438748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7507402E-05 (-0.1402257E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1411790 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21424.08854574
-Hartree energ DENC = -36141.24363033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27848183
PAW double counting = 34898.50612340 -34228.91259103
entropy T*S EENTRO = -0.02295873
eigenvalues EBANDS = -2569.00789946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43205438 eV
energy without entropy = -444.40909564 energy(sigma->0) = -444.42440147
--------------------------------------------------------------------------------------------------------
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 -89.5597 2 -89.6130 3 -89.5614 4 -89.5743 5 -89.7045
6 -89.7323 7 -89.4352 8 -89.9048 9 -89.4458 10 -89.8967
11 -90.5832 12 -89.5349 13 -89.5746 14 -89.5333 15 -89.6082
16 -89.7030 17 -89.7061 18 -89.5518 19 -89.8969 20 -89.5504
21 -89.9053 22 -89.5586 23 -89.6180 24 -89.5585 25 -89.5723
26 -89.8644 27 -89.6710 28 -89.4191 29 -89.9067 30 -89.4156
31 -89.8977 32 -89.5372 33 -89.5723 34 -89.5378 35 -89.6203
36 -89.6709 37 -89.8510 38 -89.5824 39 -89.8964 40 -89.5793
41 -89.9058 42 -90.5952 43 -76.5849 44 -76.5837 45 -76.6992
46 -76.7049 47 -76.5117 48 -76.3158 49 -76.7039 50 -76.6995
51 -76.3141 52 -76.5242 53 -76.6978 54 -76.7019 55 -76.5379
56 -76.5808 57 -76.7038 58 -76.6976 59 -39.8050 60 -40.0014
61 -40.0381 62 -39.7404 63 -40.2141 64 -40.0343 65 -40.0074
66 -40.2194 67 -39.7161 68 -40.0072 69 -40.0335 70 -39.6975
71 -40.0370 72 -40.0032 73 -38.7181 74 -68.5378 75 -80.9935
76 -80.6250 77 -80.6561 78 -80.9671 79 -80.1633 80 -79.8478
E-fermi : -0.5019 XC(G=0): -5.5676 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4254 -0.00000
201 3.4384 -0.00000
202 3.4440 -0.00000
203 3.4702 -0.00000
204 3.4792 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.2624 2.00000
3 -24.6860 2.00000
4 -24.6580 2.00000
5 -24.3912 2.00000
6 -21.2830 2.00000
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8 -21.2501 2.00000
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10 -21.1808 2.00000
11 -21.1606 2.00000
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14 -20.6434 2.00000
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16 -20.5877 2.00000
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19 -20.5470 2.00000
20 -20.5448 2.00000
21 -20.3791 2.00000
22 -20.3403 2.00000
23 -16.5478 2.00000
24 -11.5673 2.00000
25 -11.5541 2.00000
26 -10.9810 2.00000
27 -10.9258 2.00000
28 -10.7743 2.00000
29 -10.6694 2.00000
30 -10.5669 2.00000
31 -10.5490 2.00000
32 -10.5258 2.00000
33 -10.3913 2.00000
34 -10.3246 2.00000
35 -10.2449 2.00000
36 -10.1118 2.00000
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75 -6.2803 2.00000
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80 -5.8050 2.00000
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95 -5.0889 2.00000
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100 -4.8478 2.00000
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103 -4.7214 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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5 -24.3915 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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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
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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 27443.25474-32803.83410 26784.60245 88.90874 -57.56588 -133.71599
Hartree 31848.96577-26553.83451 30846.14515 64.64537 -44.52226 -83.65000
E(xc) -1327.77963 -1329.43515 -1327.28987 0.03885 0.03368 -0.19014
Local -63532.41476 55082.90992-61870.84339 -153.55745 96.31747 194.84807
n-local 899.27732 908.32797 906.33735 0.79052 -1.67127 0.39951
augment -28.02498 -18.19628 -23.57332 -1.67216 1.66155 4.89221
Kinetic 4549.34879 4550.59529 4519.89370 0.49138 5.54484 15.89936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8160987 -18.9101868 -20.1712761 -0.3547348 -0.2018714 -1.5169763
in kB -2.1451834 -14.4049708 -15.3656147 -0.2702218 -0.1537770 -1.1555676
external PRESSURE = -10.6385896 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
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.411E+02 0.107E+03 0.306E+02 0.464E+02 -.108E+03 -.353E+02 -.526E+01 0.806E+00 0.466E+01 0.394E-04 0.127E-04 -.788E-05
0.715E+01 -.143E+03 -.476E+01 -.774E+01 0.149E+03 0.526E+01 0.586E+00 -.663E+01 -.498E+00 0.110E-04 0.288E-03 0.169E-04
0.461E+01 -.498E+03 -.238E+01 -.419E+01 0.495E+03 0.197E+01 -.423E+00 0.294E+01 0.418E+00 0.447E-04 0.835E-03 0.108E-04
-.205E+03 -.745E+03 -.459E+02 0.246E+03 0.757E+03 0.392E+02 -.408E+02 -.126E+02 0.669E+01 -.267E-03 0.654E-03 -.257E-03
-.636E+02 -.777E+03 0.314E+03 0.759E+02 0.795E+03 -.357E+03 -.123E+02 -.181E+02 0.426E+02 0.235E-03 0.538E-03 0.596E-03
0.509E+02 -.777E+03 -.320E+03 -.605E+02 0.796E+03 0.363E+03 0.966E+01 -.186E+02 -.432E+02 0.123E-04 0.676E-03 -.721E-03
0.207E+03 -.746E+03 0.602E+02 -.249E+03 0.758E+03 -.559E+02 0.415E+02 -.128E+02 -.425E+01 0.150E-03 0.507E-03 0.309E-03
0.206E+03 -.621E+03 -.168E+03 -.220E+03 0.622E+03 0.178E+03 0.140E+02 -.108E+01 -.107E+02 0.163E-02 0.922E-03 -.770E-03
-.204E+03 -.657E+03 0.165E+03 0.217E+03 0.664E+03 -.175E+03 -.131E+02 -.712E+01 0.980E+01 -.168E-02 -.440E-03 0.131E-02
-----------------------------------------------------------------------------------------------
-.781E+02 -.154E+01 -.292E+01 -.114E-12 0.909E-12 0.142E-12 0.781E+02 0.151E+01 0.290E+01 0.462E-03 0.508E-02 0.507E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49484 7.76167 0.68925 0.002080 -0.002207 -0.004734
6.49673 9.74994 4.81939 0.000099 0.001873 0.003239
0.74595 7.76359 2.09555 0.002101 -0.000783 -0.002716
0.74943 9.69472 3.44816 0.001931 0.001248 0.005033
6.53457 13.68583 4.70458 -0.005327 -0.002486 0.004078
0.79236 13.60027 3.34983 0.001052 0.001572 -0.000662
6.50978 11.59125 0.70440 0.000620 -0.004304 -0.002082
6.46651 5.79069 4.78949 -0.000328 0.001497 0.001894
0.75849 11.60030 2.09415 -0.003441 -0.003547 0.000775
0.71989 5.77557 3.40695 0.001973 -0.001982 -0.001626
2.69433 16.64725 5.62187 0.000975 0.002154 0.001181
6.49233 7.77923 6.11266 0.003093 0.004091 0.004037
6.50638 9.69381 10.17552 0.001003 0.001816 -0.002572
0.74606 7.77633 7.50873 0.000465 0.004836 -0.002413
0.75579 9.74709 8.79869 -0.000777 -0.000419 0.000122
6.50941 13.58511 10.28608 0.003156 0.002390 0.001976
0.74557 13.67931 8.91058 0.005059 0.003424 -0.003347
6.50940 11.74605 6.10498 0.000254 0.001823 -0.004101
6.46654 5.77214 10.21801 -0.001203 -0.003310 -0.000303
0.75395 11.74111 7.51319 0.002243 0.002542 -0.000016
0.71877 5.78960 8.83336 0.000661 0.004457 -0.003410
2.66083 7.76011 0.68917 0.001419 0.004117 0.000153
2.66811 9.74499 4.81660 -0.001200 -0.000186 0.000831
4.57809 7.75717 2.09222 -0.000863 0.001502 0.002922
4.58381 9.68819 3.44328 -0.000621 0.002763 -0.001061
2.73000 13.64475 4.69146 -0.007091 -0.007460 -0.002112
4.63743 13.57728 3.31978 0.003670 0.001695 0.002287
2.66515 11.58966 0.70564 -0.000659 0.002563 -0.001006
2.63729 5.78938 4.78935 -0.000524 0.001412 0.002311
4.59074 11.58264 2.07338 -0.001300 0.001762 0.005371
4.55208 5.76864 3.40267 -0.002923 0.000492 -0.001862
2.66375 7.77706 6.11394 -0.000266 0.004892 -0.000857
2.66641 9.69221 10.17631 -0.000788 -0.000164 0.001323
4.57841 7.77955 7.51274 -0.000425 0.001681 -0.001057
4.58693 9.74872 8.80776 -0.001676 -0.000461 0.000628
2.65575 13.58437 10.29237 -0.001788 0.004423 0.002501
4.57197 13.63857 8.94064 -0.003840 0.004017 -0.005850
2.67350 11.73195 6.11297 0.000274 -0.004192 0.003119
2.63361 5.77112 10.21836 -0.002268 -0.002875 0.000446
4.59278 11.73418 7.50894 -0.001607 -0.004743 -0.005382
4.54994 5.79147 8.83514 0.004960 0.002574 -0.005472
4.64080 16.65411 8.02780 -0.006046 -0.009292 0.000055
2.80782 15.02591 5.60271 -0.001322 -0.003505 0.003336
0.85391 14.92909 2.31279 -0.002979 -0.002299 0.001491
2.55195 4.49652 5.87183 0.002722 -0.000566 -0.000995
0.63566 4.46822 2.34178 -0.001545 -0.005423 -0.003618
2.75901 14.90282 0.49667 0.005869 0.003719 0.002568
0.81125 15.07521 8.01391 0.003950 -0.001780 0.007428
2.55055 4.46318 0.44568 0.001539 0.000030 0.000038
0.63649 4.49695 7.75029 0.001706 -0.000827 0.001441
6.42507 15.10207 5.56376 0.002569 -0.006073 -0.002120
4.70075 14.89746 2.27688 -0.003172 0.000910 0.001202
6.38410 4.49955 5.87396 0.000559 -0.003515 -0.001247
4.46847 4.45991 2.33930 -0.001475 -0.001147 -0.000995
6.60561 14.91442 0.48114 0.000930 0.004950 0.000689
4.52848 15.03371 8.05064 -0.000661 0.004872 0.007089
6.38454 4.46450 0.44584 -0.000844 0.001425 0.000821
4.46770 4.50064 7.75021 0.000517 -0.004090 -0.000025
0.08882 15.01630 1.65987 -0.000722 0.002055 -0.000101
7.14505 4.41690 6.52638 0.000775 -0.001432 -0.003040
1.39410 4.37967 1.68942 0.002320 0.002493 0.000299
1.99836 15.01884 1.14994 -0.000422 -0.005189 -0.003540
0.07637 15.72136 8.03882 -0.004598 0.003232 -0.002121
7.14176 4.38103 1.10070 0.002412 -0.000044 -0.003627
1.39753 4.41400 7.09844 0.000181 -0.000660 0.000861
7.18232 15.72032 5.60029 0.007306 0.005811 -0.000349
3.92407 15.00303 1.63950 -0.000968 0.001874 -0.000019
3.31214 4.41403 6.52478 0.003591 -0.000350 -0.001841
5.22589 4.37433 1.68507 0.002888 0.001610 0.003777
5.83830 15.01510 1.13413 -0.001263 0.000052 0.000088
3.30954 4.37601 1.09773 0.000901 -0.000095 -0.000589
5.22880 4.41809 7.09817 0.001945 -0.000498 0.002315
3.52964 18.36816 6.93811 -0.002905 -0.002368 -0.000713
3.62223 17.33171 6.86053 -0.003699 -0.005788 0.010614
6.20720 16.99214 7.81346 0.006886 0.006567 0.004800
3.09339 17.22231 4.18651 0.001110 0.002090 -0.006574
4.32849 17.24995 9.47614 -0.007137 -0.005388 -0.005073
1.12509 17.00414 5.75551 -0.009935 0.005110 -0.000608
3.22836 20.08916 7.23284 -0.014883 -0.006463 0.004422
4.44684 20.61280 6.32506 0.015726 -0.008508 -0.007723
-----------------------------------------------------------------------------------
total drift: -0.026783 -0.023279 -0.018708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4320543785 eV
energy without entropy= -444.4090956447 energy(sigma->0) = -444.42440147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.941 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.954 0.485 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.925 0.061 1.709
16 0.709 0.930 0.151 1.790
17 0.705 0.925 0.162 1.792
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.917 0.164 1.785
27 0.709 0.931 0.152 1.792
28 0.725 0.942 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.942 0.060 1.727
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 1.717
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.918 0.164 1.787
38 0.724 0.921 0.056 1.701
39 0.706 0.918 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 0.485 2.066
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.194
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 4.188
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.154
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.261 0.008 3.227
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.557 0.004 5.065
80 1.506 3.540 0.004 5.050
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 173.615
User time (sec): 171.676
System time (sec): 1.939
Elapsed time (sec): 173.771
Maximum memory used (kb): 1592048.
Average memory used (kb): N/A
Minor page faults: 167518
Major page faults: 0
Voluntary context switches: 2850