iterations/neb0_image06_iter33_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 15:36:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.657 0.522- 76 1.57 43 1.60 78 1.61 74 1.75
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.68 16 2.34 36 2.35 20 2.40
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 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 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 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 0.540 0.432- 43 1.66 27 2.34 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.68 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 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 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 28 2.34 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.357 0.595 0.517- 11 1.60 26 1.66
44 0.112 0.590 0.211- 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 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.135 0.603 0.771- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.059 0.623 0.717- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.654- 79 0.95
74 0.470 0.687 0.622- 80 1.53 11 1.75 42 1.79
75 0.798 0.679 0.719- 42 1.59
76 0.313 0.677 0.384- 11 1.57
77 0.546 0.681 0.872- 42 1.59
78 0.127 0.669 0.572- 11 1.61
79 0.432 0.789 0.665- 73 0.95
80 0.585 0.705 0.516- 74 1.53
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)
0.848961280 0.307566790 0.063017080
0.849473680 0.385198780 0.444173430
0.098897100 0.307302040 0.192440620
0.098844290 0.383453020 0.317848340
0.856700360 0.541121960 0.436527710
0.103240580 0.537573670 0.307294340
0.848208200 0.458844470 0.066294390
0.845326790 0.229679640 0.442005190
0.099496320 0.458564490 0.191620400
0.095144810 0.228926210 0.313994270
0.320062340 0.656629000 0.521632860
0.849381280 0.307921440 0.565059910
0.849330970 0.384233620 0.938919950
0.099131740 0.308750190 0.693901880
0.099918070 0.387060750 0.813331870
0.850199170 0.537285450 0.948533510
0.100330790 0.541894460 0.824887000
0.850836300 0.464060940 0.561970830
0.845364630 0.228919700 0.942468290
0.099713840 0.465962820 0.691698650
0.095486600 0.229940360 0.815058700
0.349058030 0.307550420 0.063130960
0.349487970 0.385076220 0.443426790
0.599067830 0.307687080 0.192475250
0.600053480 0.383610030 0.318468170
0.354417700 0.539850330 0.432217500
0.606784390 0.539470240 0.310351130
0.352075010 0.458847780 0.067971230
0.345172140 0.229441320 0.441829480
0.601350270 0.459675680 0.195490060
0.595315700 0.229278430 0.314037890
0.348747630 0.307737280 0.564876860
0.350251960 0.384377300 0.939583720
0.598995810 0.308286040 0.693263700
0.599673620 0.386352560 0.812526370
0.348581600 0.536692390 0.950841500
0.597676550 0.539387560 0.824824550
0.350303520 0.463957640 0.563112300
0.345416680 0.228907030 0.942637730
0.601054950 0.464650930 0.691381870
0.595314920 0.229621760 0.814920590
0.603780490 0.658991600 0.741046940
0.357046020 0.594579530 0.516864110
0.111810230 0.589949470 0.210956020
0.334395540 0.177964130 0.540716200
0.084062260 0.177127690 0.216005160
0.364265550 0.589147320 0.046401460
0.135348450 0.603021520 0.770671930
0.334208930 0.177260440 0.041027750
0.084408190 0.179166580 0.714244080
0.858349510 0.593097320 0.532716440
0.613777840 0.591130810 0.212503050
0.834169620 0.178275200 0.541078630
0.584450300 0.177515240 0.215937090
0.861978950 0.589873140 0.043886150
0.594213110 0.595951550 0.743901630
0.834339940 0.177291240 0.040895620
0.584265820 0.178680120 0.714562690
0.012454770 0.593477320 0.150084390
0.933352170 0.175149830 0.601315290
0.183051200 0.173743500 0.155834620
0.263345400 0.593565950 0.105442350
0.058648370 0.622648800 0.716918400
0.933271330 0.173874880 0.101121310
0.183875440 0.175639230 0.654361040
0.944734100 0.620990010 0.523672710
0.513931870 0.594001650 0.151499840
0.433459000 0.174713920 0.600978680
0.683379520 0.174069130 0.155731730
0.762901070 0.593907550 0.104568140
0.433210550 0.173940640 0.101213710
0.683589960 0.175386310 0.654470090
0.435093970 0.751878000 0.653716230
0.469773120 0.686558900 0.621911910
0.797502830 0.679070980 0.719422800
0.312876630 0.677027200 0.384461980
0.545904880 0.681200080 0.871579290
0.127093970 0.668781940 0.571901310
0.432037020 0.789155040 0.664871110
0.584835900 0.705282670 0.515712610
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)
0.84896128 0.30756679 0.06301708
0.84947368 0.38519878 0.44417343
0.09889710 0.30730204 0.19244062
0.09884429 0.38345302 0.31784834
0.85670036 0.54112196 0.43652771
0.10324058 0.53757367 0.30729434
0.84820820 0.45884447 0.06629439
0.84532679 0.22967964 0.44200519
0.09949632 0.45856449 0.19162040
0.09514481 0.22892621 0.31399427
0.32006234 0.65662900 0.52163286
0.84938128 0.30792144 0.56505991
0.84933097 0.38423362 0.93891995
0.09913174 0.30875019 0.69390188
0.09991807 0.38706075 0.81333187
0.85019917 0.53728545 0.94853351
0.10033079 0.54189446 0.82488700
0.85083630 0.46406094 0.56197083
0.84536463 0.22891970 0.94246829
0.09971384 0.46596282 0.69169865
0.09548660 0.22994036 0.81505870
0.34905803 0.30755042 0.06313096
0.34948797 0.38507622 0.44342679
0.59906783 0.30768708 0.19247525
0.60005348 0.38361003 0.31846817
0.35441770 0.53985033 0.43221750
0.60678439 0.53947024 0.31035113
0.35207501 0.45884778 0.06797123
0.34517214 0.22944132 0.44182948
0.60135027 0.45967568 0.19549006
0.59531570 0.22927843 0.31403789
0.34874763 0.30773728 0.56487686
0.35025196 0.38437730 0.93958372
0.59899581 0.30828604 0.69326370
0.59967362 0.38635256 0.81252637
0.34858160 0.53669239 0.95084150
0.59767655 0.53938756 0.82482455
0.35030352 0.46395764 0.56311230
0.34541668 0.22890703 0.94263773
0.60105495 0.46465093 0.69138187
0.59531492 0.22962176 0.81492059
0.60378049 0.65899160 0.74104694
0.35704602 0.59457953 0.51686411
0.11181023 0.58994947 0.21095602
0.33439554 0.17796413 0.54071620
0.08406226 0.17712769 0.21600516
0.36426555 0.58914732 0.04640146
0.13534845 0.60302152 0.77067193
0.33420893 0.17726044 0.04102775
0.08440819 0.17916658 0.71424408
0.85834951 0.59309732 0.53271644
0.61377784 0.59113081 0.21250305
0.83416962 0.17827520 0.54107863
0.58445030 0.17751524 0.21593709
0.86197895 0.58987314 0.04388615
0.59421311 0.59595155 0.74390163
0.83433994 0.17729124 0.04089562
0.58426582 0.17868012 0.71456269
0.01245477 0.59347732 0.15008439
0.93335217 0.17514983 0.60131529
0.18305120 0.17374350 0.15583462
0.26334540 0.59356595 0.10544235
0.05864837 0.62264880 0.71691840
0.93327133 0.17387488 0.10112131
0.18387544 0.17563923 0.65436104
0.94473410 0.62099001 0.52367271
0.51393187 0.59400165 0.15149984
0.43345900 0.17471392 0.60097868
0.68337952 0.17406913 0.15573173
0.76290107 0.59390755 0.10456814
0.43321055 0.17394064 0.10121371
0.68358996 0.17538631 0.65447009
0.43509397 0.75187800 0.65371623
0.46977312 0.68655890 0.62191191
0.79750283 0.67907098 0.71942280
0.31287663 0.67702720 0.38446198
0.54590488 0.68120008 0.87157929
0.12709397 0.66878194 0.57190131
0.43203702 0.78915504 0.66487111
0.58483590 0.70528267 0.51571261
position of ions in cartesian coordinates (Angst):
6.50567518 7.78949804 0.68293248
6.50960176 9.75562134 4.81362295
0.75785837 7.78279293 2.08552903
0.75745368 9.71140788 3.44460510
6.56498053 13.70456298 4.73076429
0.79114289 13.61469828 3.33022866
6.49990426 11.62078682 0.71844954
6.47782372 5.81691250 4.79012517
0.76245025 11.61369599 2.07664010
0.72910419 5.79783098 3.40283754
2.45266972 16.62991738 5.65307093
6.50889369 7.79847997 6.12370116
6.50850816 9.73117751 10.17531962
0.75965644 7.81946906 7.51999509
0.76568216 9.80277797 8.81428894
6.51516126 13.60739876 10.27950427
0.76884488 13.72412747 8.93951489
6.52004365 11.75290018 6.09022400
6.47811370 5.79766611 10.21377390
0.76411713 11.80106757 7.49611811
0.73172336 5.82351555 8.83300305
2.67486659 7.78908345 0.68416663
2.67816126 9.75251736 4.80553141
4.59071669 7.79254453 2.08590433
4.59826982 9.71538434 3.45132236
2.71593828 13.67235743 4.68405342
4.64984946 13.66273119 3.36335589
2.69798601 11.62087065 0.73662189
2.64508863 5.81087676 4.78822095
4.60820725 11.64183821 2.11857661
4.56196374 5.80675137 3.40331026
2.67248796 7.79381590 6.12171740
2.68401579 9.73481638 10.18251307
4.59016479 7.80771391 7.51307897
4.59535892 9.78484221 8.80555953
2.67121566 13.59237881 10.30451655
4.58005517 13.66063722 8.93883810
2.68441090 11.75028398 6.10259440
2.64696256 5.79734522 10.21561017
4.60594419 11.76784238 7.49268508
4.56195776 5.81544662 8.83150631
4.62683027 16.68975306 8.03091836
2.73607936 15.05844009 5.60139074
0.85681297 14.94117827 2.28618524
2.56250646 4.50715515 5.85988205
0.64417750 4.48597130 2.34090408
2.79140334 14.92086286 0.50286469
1.03718871 15.27224362 8.35197208
2.56107645 4.48933336 0.44462839
0.64682840 4.53760864 7.74044880
6.57761813 15.02090135 5.77318657
4.70344097 14.97109712 2.30295080
6.39232522 4.51503337 5.86380979
4.47870109 4.49578647 2.34016639
6.60543089 14.93924512 0.47560562
4.55351448 15.09318815 8.06185538
6.39363039 4.49011340 0.44319647
4.47728741 4.52528846 7.74390166
0.09544215 15.03052530 1.62650356
7.15237101 4.43587962 6.51661014
1.40273965 4.40026263 1.68882029
2.01804213 15.03276996 1.14270616
0.44942832 15.76932804 7.76943110
7.15175153 4.40358999 1.09587793
1.40905588 4.44827427 7.09148072
7.23959188 15.72731719 5.67517731
3.93831131 15.04380459 1.64184316
3.32163966 4.42483968 6.51296221
5.23680560 4.40850960 1.68770525
5.84618719 15.04142139 1.13323212
3.31973577 4.40525544 1.09687929
5.23841822 4.44186876 7.09266253
3.33416860 19.04221260 7.08449275
3.59991840 17.38792801 6.73982107
6.11134394 17.19828745 7.79657193
2.39760490 17.14652627 4.16651444
4.18332369 17.25220947 9.44553138
0.97393380 16.93770517 6.19784319
3.31074289 19.98629837 7.20538109
4.48165599 17.86212996 5.58891164
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2364
Maximum index for augmentation-charges 4212 (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) : 0.2096649E+04 (-0.1161305E+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 = 23435.48753201
-Hartree energ DENC = -37608.83786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46091590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01629912
eigenvalues EBANDS = -540.53284835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.64879296 eV
energy without entropy = 2096.66509208 energy(sigma->0) = 2096.65422600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237295E+04 (-0.2151658E+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 = 23435.48753201
-Hartree energ DENC = -37608.83786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46091590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341065
eigenvalues EBANDS = -2777.84746733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.64611624 eV
energy without entropy = -140.64952689 energy(sigma->0) = -140.64725313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3216342E+03 (-0.3184516E+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 = 23435.48753201
-Hartree energ DENC = -37608.83786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46091590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321500
eigenvalues EBANDS = -3099.48145970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.28030428 eV
energy without entropy = -462.28351927 energy(sigma->0) = -462.28137594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1247462E+02 (-0.1241071E+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 = 23435.48753201
-Hartree energ DENC = -37608.83786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46091590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342473
eigenvalues EBANDS = -3111.95628699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.75492183 eV
energy without entropy = -474.75834656 energy(sigma->0) = -474.75606341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4363469E+00 (-0.4359897E+00)
number of electron 325.9999846 magnetization
augmentation part 11.8294610 magnetization
Broyden mixing:
rms(total) = 0.42255E+01 rms(broyden)= 0.42213E+01
rms(prec ) = 0.43794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -37608.83786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46091590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343340
eigenvalues EBANDS = -3112.39264258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19126875 eV
energy without entropy = -475.19470215 energy(sigma->0) = -475.19241322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2941248E+02 (-0.1255786E+02)
number of electron 325.9999854 magnetization
augmentation part 9.5063810 magnetization
Broyden mixing:
rms(total) = 0.24852E+01 rms(broyden)= 0.24843E+01
rms(prec ) = 0.25120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38002.04018702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31079735
PAW double counting = 19918.01792442 -19248.56295372
entropy T*S EENTRO = 0.00378434
eigenvalues EBANDS = -2708.87756225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77879068 eV
energy without entropy = -445.78257502 energy(sigma->0) = -445.78005213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1542715E+00 (-0.1603209E+01)
number of electron 325.9999854 magnetization
augmentation part 8.9358514 magnetization
Broyden mixing:
rms(total) = 0.10491E+01 rms(broyden)= 0.10489E+01
rms(prec ) = 0.10742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38071.92333628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24434164
PAW double counting = 28332.75399014 -27663.40015634
entropy T*S EENTRO = 0.00326416
eigenvalues EBANDS = -2644.98057168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93306215 eV
energy without entropy = -445.93632631 energy(sigma->0) = -445.93415021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5061004E+00 (-0.1866097E+00)
number of electron 325.9999854 magnetization
augmentation part 9.1619771 magnetization
Broyden mixing:
rms(total) = 0.44934E+00 rms(broyden)= 0.44929E+00
rms(prec ) = 0.46286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
1.0410 1.0410 2.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38086.52565201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11019239
PAW double counting = 31647.75336150 -30978.13095856
entropy T*S EENTRO = 0.00314449
eigenvalues EBANDS = -2632.00645575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42696173 eV
energy without entropy = -445.43010622 energy(sigma->0) = -445.42800989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5305742E-01 (-0.5323663E-01)
number of electron 325.9999854 magnetization
augmentation part 9.2215658 magnetization
Broyden mixing:
rms(total) = 0.85664E-01 rms(broyden)= 0.85618E-01
rms(prec ) = 0.90985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.4918 1.0906 1.0906 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38134.76322929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28848594
PAW double counting = 34718.10503942 -34048.70236911
entropy T*S EENTRO = 0.00346146
eigenvalues EBANDS = -2587.67469894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37390431 eV
energy without entropy = -445.37736577 energy(sigma->0) = -445.37505813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7674620E-02 (-0.1283101E-01)
number of electron 325.9999854 magnetization
augmentation part 9.1797511 magnetization
Broyden mixing:
rms(total) = 0.50574E-01 rms(broyden)= 0.50536E-01
rms(prec ) = 0.54177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
2.4259 1.6674 0.9792 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38145.71313575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01676257
PAW double counting = 35076.27922942 -34406.84307770
entropy T*S EENTRO = 0.00464334
eigenvalues EBANDS = -2577.49540704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38157893 eV
energy without entropy = -445.38622228 energy(sigma->0) = -445.38312671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4692826E-02 (-0.2310494E-02)
number of electron 325.9999854 magnetization
augmentation part 9.1902681 magnetization
Broyden mixing:
rms(total) = 0.21672E-01 rms(broyden)= 0.21653E-01
rms(prec ) = 0.24952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
2.5272 1.8750 1.0210 1.0210 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38145.64537868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92906502
PAW double counting = 34957.94991590 -34288.39946449
entropy T*S EENTRO = 0.00520830
eigenvalues EBANDS = -2577.59502402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38627176 eV
energy without entropy = -445.39148006 energy(sigma->0) = -445.38800786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2178986E-02 (-0.5058688E-03)
number of electron 325.9999854 magnetization
augmentation part 9.1934315 magnetization
Broyden mixing:
rms(total) = 0.12191E-01 rms(broyden)= 0.12186E-01
rms(prec ) = 0.15256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.7643 2.4753 0.9657 1.1067 1.1067 1.0358 1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38148.42450803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08057510
PAW double counting = 34951.19002615 -34281.63916826
entropy T*S EENTRO = 0.00588652
eigenvalues EBANDS = -2574.97066844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38845074 eV
energy without entropy = -445.39433726 energy(sigma->0) = -445.39041292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5714762E-02 (-0.3696431E-03)
number of electron 325.9999854 magnetization
augmentation part 9.1893846 magnetization
Broyden mixing:
rms(total) = 0.71007E-02 rms(broyden)= 0.70914E-02
rms(prec ) = 0.91750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.6713 2.3745 1.0262 1.0262 1.0550 1.0550 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38150.77101787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17702430
PAW double counting = 34919.13160788 -34249.57127529
entropy T*S EENTRO = 0.01275174
eigenvalues EBANDS = -2572.73123296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38273598 eV
energy without entropy = -445.39548772 energy(sigma->0) = -445.38698656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9219386E-02 (-0.8032516E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1919041 magnetization
Broyden mixing:
rms(total) = 0.53970E-02 rms(broyden)= 0.53882E-02
rms(prec ) = 0.76289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.7603 2.3133 1.2708 1.0930 1.0930 0.9981 0.9559 0.9559 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38150.75864237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17361832
PAW double counting = 34915.01701924 -34245.45836669
entropy T*S EENTRO = 0.00697543
eigenvalues EBANDS = -2572.74196553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39195537 eV
energy without entropy = -445.39893080 energy(sigma->0) = -445.39428051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.7469883E-02 (-0.2798506E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1929359 magnetization
Broyden mixing:
rms(total) = 0.37001E-02 rms(broyden)= 0.36927E-02
rms(prec ) = 0.57792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.9137 2.2035 2.2035 1.0295 1.0295 1.1135 1.1135 0.9624 0.7154 0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.15738589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18814487
PAW double counting = 34913.41784286 -34243.86342908
entropy T*S EENTRO = 0.01278544
eigenvalues EBANDS = -2572.35184992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38448549 eV
energy without entropy = -445.39727093 energy(sigma->0) = -445.38874730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1091535E-01 (-0.4540363E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1918189 magnetization
Broyden mixing:
rms(total) = 0.39776E-02 rms(broyden)= 0.39677E-02
rms(prec ) = 0.48906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
3.3807 2.3821 2.3821 0.9597 0.9597 1.0405 1.0405 1.1135 0.8099 0.7925
0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.90591193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21358370
PAW double counting = 34904.25870201 -34234.71373653
entropy T*S EENTRO = 0.00741346
eigenvalues EBANDS = -2571.62485776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39540083 eV
energy without entropy = -445.40281429 energy(sigma->0) = -445.39787199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7347164E-02 (-0.2038002E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1933880 magnetization
Broyden mixing:
rms(total) = 0.33557E-02 rms(broyden)= 0.33474E-02
rms(prec ) = 0.40321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
3.6994 2.4280 2.4280 0.9890 0.9890 1.0350 1.0350 1.1014 0.9476 0.9476
0.7313 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38152.06489467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21356920
PAW double counting = 34903.03878120 -34233.49172393
entropy T*S EENTRO = 0.01281913
eigenvalues EBANDS = -2571.46601083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38805367 eV
energy without entropy = -445.40087280 energy(sigma->0) = -445.39232671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9081843E-02 (-0.1512158E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1930479 magnetization
Broyden mixing:
rms(total) = 0.24658E-02 rms(broyden)= 0.24519E-02
rms(prec ) = 0.29074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
4.0588 2.5685 2.5685 1.1358 1.1358 1.0705 1.0705 1.0553 1.0553 0.9875
0.7267 0.7267 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38152.12061302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21660158
PAW double counting = 34907.42273431 -34237.87480528
entropy T*S EENTRO = 0.00779065
eigenvalues EBANDS = -2571.41824996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39713551 eV
energy without entropy = -445.40492616 energy(sigma->0) = -445.39973240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7788551E-02 (-0.1598923E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1936959 magnetization
Broyden mixing:
rms(total) = 0.28679E-02 rms(broyden)= 0.28550E-02
rms(prec ) = 0.32706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
4.8637 2.7264 2.3579 1.4602 1.0044 1.0044 1.0100 1.0100 1.1530 1.0450
1.0450 0.7084 0.7084 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38152.06364171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21445485
PAW double counting = 34914.10811050 -34244.56058882
entropy T*S EENTRO = 0.01283059
eigenvalues EBANDS = -2571.46991858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38934696 eV
energy without entropy = -445.40217755 energy(sigma->0) = -445.39362382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8673888E-02 (-0.3285740E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1927182 magnetization
Broyden mixing:
rms(total) = 0.20413E-02 rms(broyden)= 0.20242E-02
rms(prec ) = 0.22522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
5.3821 2.7941 2.4014 1.9152 1.0371 1.0371 0.9817 0.9817 1.0177 1.0177
0.9877 0.8957 0.6699 0.6699 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38152.00044862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21244836
PAW double counting = 34913.85860878 -34244.31080261
entropy T*S EENTRO = 0.00784443
eigenvalues EBANDS = -2571.53507741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39802085 eV
energy without entropy = -445.40586528 energy(sigma->0) = -445.40063566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1143301E-03 (-0.3059485E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1927216 magnetization
Broyden mixing:
rms(total) = 0.15569E-02 rms(broyden)= 0.15548E-02
rms(prec ) = 0.17843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
6.0884 2.9479 2.4029 1.8634 1.0752 1.0752 1.0845 1.0845 1.1814 1.0959
1.0959 0.9201 0.9201 0.6976 0.6976 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.92361140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21015280
PAW double counting = 34915.02951663 -34245.48048582
entropy T*S EENTRO = 0.00811528
eigenvalues EBANDS = -2571.61122889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39813518 eV
energy without entropy = -445.40625046 energy(sigma->0) = -445.40084027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.8336609E-02 (-0.2342092E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1939715 magnetization
Broyden mixing:
rms(total) = 0.26248E-02 rms(broyden)= 0.26074E-02
rms(prec ) = 0.30067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
6.3624 2.9478 2.4452 1.8059 1.1071 1.1071 1.4204 1.0461 1.0461 1.0916
1.0916 0.8490 0.8204 0.8204 0.5637 0.5637 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.85848537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20928394
PAW double counting = 34914.92837999 -34245.37847695
entropy T*S EENTRO = 0.01285663
eigenvalues EBANDS = -2571.67276303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38979857 eV
energy without entropy = -445.40265520 energy(sigma->0) = -445.39408411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2132294E-04 (-0.5514576E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1940302 magnetization
Broyden mixing:
rms(total) = 0.26021E-02 rms(broyden)= 0.26014E-02
rms(prec ) = 0.29944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
6.7087 3.0506 2.4985 1.8074 1.8074 1.1766 1.1766 0.8859 0.8859 1.0489
1.0489 1.1006 1.1006 0.9050 0.9050 0.6982 0.6982 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.83606989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20969397
PAW double counting = 34915.18648627 -34245.63695441
entropy T*S EENTRO = 0.01284296
eigenvalues EBANDS = -2571.69522500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38981989 eV
energy without entropy = -445.40266285 energy(sigma->0) = -445.39410088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.8465693E-02 (-0.8701190E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1926828 magnetization
Broyden mixing:
rms(total) = 0.13460E-02 rms(broyden)= 0.13101E-02
rms(prec ) = 0.15058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
7.1794 3.0026 2.7795 2.2061 1.9222 1.0892 1.0892 0.8499 0.8499 0.9801
0.9801 1.0038 1.0038 1.0434 0.9371 0.7775 0.7078 0.7078 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.78248980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21020620
PAW double counting = 34915.54443119 -34245.99600258
entropy T*S EENTRO = 0.00807546
eigenvalues EBANDS = -2571.75191228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39828559 eV
energy without entropy = -445.40636105 energy(sigma->0) = -445.40097741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2030966E-04 (-0.3931223E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1926028 magnetization
Broyden mixing:
rms(total) = 0.13895E-02 rms(broyden)= 0.13880E-02
rms(prec ) = 0.15858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
7.2386 2.9685 2.9685 2.5055 1.4158 1.4158 1.0945 1.0945 0.8108 0.8108
1.0678 1.0678 1.1076 1.1076 0.9321 0.8285 0.8285 0.6934 0.6934 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.74494831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20989642
PAW double counting = 34914.99889047 -34245.45032499
entropy T*S EENTRO = 0.00816024
eigenvalues EBANDS = -2571.78938595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39830590 eV
energy without entropy = -445.40646614 energy(sigma->0) = -445.40102598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1033959E-04 (-0.1911837E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1926546 magnetization
Broyden mixing:
rms(total) = 0.13489E-02 rms(broyden)= 0.13488E-02
rms(prec ) = 0.15527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
7.3666 3.2021 2.8737 2.4652 1.7595 1.1085 1.1085 0.8696 0.8696 1.3671
1.0646 1.0646 1.0686 1.0686 0.9033 0.9033 0.6877 0.6877 0.8163 0.6841
0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.71034287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20899156
PAW double counting = 34914.23340557 -34244.68456572
entropy T*S EENTRO = 0.00821841
eigenvalues EBANDS = -2571.82342940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39831624 eV
energy without entropy = -445.40653464 energy(sigma->0) = -445.40105571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7205115E-05 (-0.1321056E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1926546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23435.48753201
-Hartree energ DENC = -38151.68470985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20858148
PAW double counting = 34913.96413882 -34244.41512734
entropy T*S EENTRO = 0.00839273
eigenvalues EBANDS = -2571.84900550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39832344 eV
energy without entropy = -445.40671617 energy(sigma->0) = -445.40112102
--------------------------------------------------------------------------------------------------------
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 -89.2340 2 -89.2715 3 -89.2310 4 -89.2459 5 -89.5949
6 -89.5450 7 -89.1514 8 -89.5993 9 -89.1537 10 -89.5922
11 -91.6888 12 -89.2034 13 -89.2507 14 -89.2238 15 -89.3266
16 -89.4971 17 -89.5565 18 -89.2649 19 -89.5874 20 -89.3076
21 -89.6012 22 -89.2314 23 -89.3007 24 -89.2345 25 -89.2428
26 -89.7707 27 -89.5341 28 -89.1106 29 -89.6053 30 -89.1562
31 -89.5933 32 -89.2131 33 -89.2523 34 -89.2135 35 -89.3027
36 -89.4392 37 -89.7545 38 -89.3162 39 -89.5877 40 -89.3168
41 -89.5986 42 -91.4962 43 -77.0395 44 -76.4252 45 -76.4210
46 -76.4188 47 -76.3492 48 -76.3526 49 -76.4200 50 -76.4252
51 -76.4503 52 -76.4065 53 -76.4123 54 -76.4173 55 -76.4204
56 -76.9005 57 -76.4201 58 -76.4158 59 -39.6287 60 -39.7321
61 -39.7614 62 -39.5807 63 -40.5189 64 -39.7590 65 -39.7381
66 -40.6123 67 -39.5570 68 -39.7422 69 -39.7586 70 -39.6421
71 -39.7611 72 -39.7294 73 -39.5840 74 -71.4029 75 -81.6329
76 -81.6007 77 -81.4008 78 -82.1986 79 -79.1891 80 -82.1255
E-fermi : 0.0358 XC(G=0): -5.5270 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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204 3.7719 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -25.9628 2.00000
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k-point 3 : 0.0000 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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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 29560.74855-35054.24134 28928.91471 129.28461 -25.48885 -19.61074
Hartree 33994.33178-28772.45457 32929.94526 52.31611 2.19941 18.59400
E(xc) -1329.00453 -1330.00629 -1327.67352 0.31958 -0.11121 -0.10287
Local -67819.57059 59559.25394-66078.52952 -174.39385 10.93823 -13.14297
n-local 901.97039 904.12148 906.77575 0.94267 -1.76947 -1.03127
augment -24.31772 -19.26866 -24.18772 -0.89728 1.16373 2.50118
Kinetic 4572.29169 4551.39377 4498.59565 -8.09107 13.39318 11.44268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0062169 -16.6450258 -21.6027237 -0.5192289 0.3250124 -1.3499890
in kB 0.7664930 -12.6794682 -16.4560302 -0.3955263 0.2475806 -1.0283639
external PRESSURE = -9.4563351 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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-.224E+03 -.846E+03 0.301E+03 0.247E+03 0.861E+03 -.328E+03 -.229E+02 -.155E+02 0.273E+02 -.376E-01 -.194E-01 0.521E-01
-----------------------------------------------------------------------------------------------
-.674E+02 0.323E+02 0.298E+02 -.114E-12 0.159E-11 0.568E-13 0.675E+02 -.326E+02 -.297E+02 -.795E-03 0.301E+00 0.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50568 7.78950 0.68293 0.004896 0.003363 0.055848
6.50960 9.75562 4.81362 0.021456 -0.006909 -0.045257
0.75786 7.78279 2.08553 0.002845 0.017181 -0.047508
0.75745 9.71141 3.44461 0.012542 0.012873 0.052976
6.56498 13.70456 4.73076 0.018172 -0.011394 0.014024
0.79114 13.61470 3.33023 -0.001067 -0.012473 0.018343
6.49990 11.62079 0.71845 0.058895 0.013778 0.024056
6.47782 5.81691 4.79013 -0.002101 0.003447 -0.023074
0.76245 11.61370 2.07664 0.018147 0.014049 -0.007420
0.72910 5.79783 3.40284 -0.000299 0.003050 0.024756
2.45267 16.62992 5.65307 -0.108734 -0.535080 0.034958
6.50889 7.79848 6.12370 -0.003959 0.008242 0.055185
6.50851 9.73118 10.17532 -0.001792 -0.014696 -0.068785
0.75966 7.81947 7.52000 0.006751 0.025530 -0.059872
0.76568 9.80278 8.81429 0.008884 0.054210 0.034376
6.51516 13.60740 10.27950 -0.057644 0.035824 -0.055940
0.76884 13.72413 8.93951 0.161755 0.201337 0.021691
6.52004 11.75290 6.09022 0.006896 -0.026337 0.133754
6.47811 5.79767 10.21377 -0.004571 0.002681 -0.023389
0.76412 11.80107 7.49612 0.003854 0.001835 -0.079548
0.73172 5.82352 8.83300 -0.000931 0.000533 0.030508
2.67487 7.78908 0.68417 0.001836 0.012418 0.055377
2.67816 9.75252 4.80553 -0.024050 0.058578 -0.027923
4.59072 7.79254 2.08590 -0.000866 -0.005910 -0.053304
4.59827 9.71538 3.45132 -0.010260 0.038775 0.040302
2.71594 13.67236 4.68405 -0.038871 -0.580334 -0.315819
4.64985 13.66273 3.36336 0.026953 -0.092656 -0.036416
2.69799 11.62087 0.73662 -0.020518 -0.051039 0.071482
2.64509 5.81088 4.78822 0.001773 0.011972 -0.025977
4.60821 11.64184 2.11858 -0.001858 0.007447 -0.068749
4.56196 5.80675 3.40331 -0.000536 -0.004714 0.028069
2.67249 7.79382 6.12172 0.003712 0.038714 0.047186
2.68402 9.73482 10.18251 -0.000421 -0.006441 -0.065959
4.59016 7.80771 7.51308 0.000270 0.006810 -0.058014
4.59536 9.78484 8.80556 -0.007071 -0.015676 0.087891
2.67122 13.59238 10.30452 0.082353 -0.026841 0.005671
4.58006 13.66064 8.93884 -0.008586 -0.092210 0.095800
2.68441 11.75028 6.10259 -0.010651 0.023917 0.086047
2.64696 5.79735 10.21561 0.003338 0.001989 -0.025516
4.60594 11.76784 7.49269 -0.029665 -0.018383 -0.127095
4.56196 5.81545 8.83151 -0.000925 0.003733 0.024739
4.62683 16.68975 8.03092 0.166236 -0.185121 0.095569
2.73608 15.05844 5.60139 -0.119981 0.033966 0.416983
0.85681 14.94118 2.28619 -0.014603 0.040607 0.020482
2.56251 4.50716 5.85988 -0.001854 0.001299 -0.005440
0.64418 4.48597 2.34090 -0.001770 -0.007439 0.007835
2.79140 14.92086 0.50286 -0.025475 0.017793 0.002479
1.03719 15.27224 8.35197 0.373176 -0.472321 0.153546
2.56108 4.48933 0.44463 -0.001803 -0.004780 -0.006306
0.64683 4.53761 7.74045 -0.001308 -0.006797 0.008714
6.57762 15.02090 5.77319 -0.127004 -0.151640 0.011686
4.70344 14.97110 2.30295 0.008480 0.065603 -0.019283
6.39233 4.51503 5.86381 -0.002440 -0.007919 -0.007344
4.47870 4.49579 2.34017 -0.002619 -0.006453 0.006293
6.60543 14.93925 0.47561 -0.030513 0.079104 0.037243
4.55351 15.09319 8.06186 -0.097368 -0.081728 -0.151324
6.39363 4.49011 0.44320 -0.001743 -0.005684 -0.007864
4.47729 4.52529 7.74390 -0.001022 -0.006344 0.007806
0.09544 15.03053 1.62650 -0.004425 -0.036102 0.013645
7.15237 4.43588 6.51661 0.007353 0.009000 0.006650
1.40274 4.40026 1.68882 0.006865 0.008843 -0.007478
2.01804 15.03277 1.14271 0.020777 0.006158 0.007451
0.44943 15.76933 7.76943 -0.475867 0.025343 -0.072616
7.15175 4.40359 1.09588 0.007100 0.008551 0.006097
1.40906 4.44827 7.09148 0.007799 0.008220 -0.008028
7.23959 15.72732 5.67518 -0.040220 0.074321 -0.165324
3.93831 15.04380 1.64184 -0.005545 -0.037117 0.031575
3.32164 4.42484 6.51296 0.009521 0.013052 0.006750
5.23681 4.40851 1.68771 0.006643 0.010483 -0.006873
5.84619 15.04142 1.13323 -0.017466 -0.006713 0.013048
3.31974 4.40526 1.09688 0.006420 0.008232 0.007639
5.23842 4.44187 7.09266 0.008422 0.006575 -0.007512
3.33417 19.04221 7.08449 -0.097891 -0.180733 0.066759
3.59992 17.38793 6.73982 0.595813 0.467352 -0.824746
6.11134 17.19829 7.79657 0.061880 0.130614 -0.195685
2.39760 17.14653 4.16651 0.150255 0.553716 -0.259805
4.18332 17.25221 9.44553 -0.291724 0.240898 -0.148946
0.97393 16.93771 6.19784 -0.134919 0.118056 0.135593
3.31074 19.98630 7.20538 -0.060997 0.505884 0.095707
4.48166 17.86213 5.58891 0.011870 -0.337971 0.907555
-----------------------------------------------------------------------------------
total drift: 0.051000 0.035659 0.044390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3983234421 eV
energy without entropy= -445.4067161702 energy(sigma->0) = -445.40112102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.781
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.630 0.963 0.500 2.093
12 0.724 0.929 0.057 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.702
16 0.709 0.931 0.150 1.790
17 0.705 0.917 0.155 1.777
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.772
20 0.723 0.916 0.055 1.694
21 0.706 0.916 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.936 0.063 1.720
26 0.707 0.921 0.159 1.787
27 0.708 0.929 0.151 1.788
28 0.723 0.947 0.060 1.731
29 0.706 0.915 0.147 1.769
30 0.723 0.941 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.934 0.150 1.793
37 0.706 0.911 0.151 1.769
38 0.722 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.722 0.923 0.057 1.702
41 0.706 0.916 0.148 1.769
42 0.625 0.955 0.492 2.072
43 1.237 2.984 0.006 4.227
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.244 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.191
56 1.236 2.976 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 0.144
63 0.153 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.008 0.001 0.150
74 1.004 2.027 0.015 3.046
75 1.474 3.753 0.006 5.233
76 1.476 3.753 0.006 5.235
77 1.476 3.747 0.006 5.229
78 1.473 3.759 0.005 5.237
79 1.471 3.752 0.008 5.231
80 1.497 3.615 0.008 5.119
--------------------------------------------------
tot 61.81 110.48 5.01 177.30
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 755.737
User time (sec): 754.013
System time (sec): 1.724
Elapsed time (sec): 755.781
Maximum memory used (kb): 1585336.
Average memory used (kb): N/A
Minor page faults: 176275
Major page faults: 0
Voluntary context switches: 8353