iterations/neb0_image01_iter50_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 19:24:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
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 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 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 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 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 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 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 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.537- 11 1.62
79 0.424 0.793 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847877390 0.306674320 0.063442610
0.848065980 0.385060830 0.444795320
0.097724930 0.306705400 0.193209760
0.097976360 0.382973980 0.318079540
0.853458150 0.540658550 0.434929990
0.103148270 0.537172860 0.308807140
0.849582610 0.458139970 0.064750850
0.844296870 0.228862620 0.441977910
0.099098060 0.458239180 0.193151490
0.094333590 0.228210440 0.314223380
0.345680510 0.657105330 0.521080530
0.847781380 0.307325370 0.564255700
0.849080400 0.383077190 0.939017290
0.097929230 0.307425150 0.693090110
0.098958450 0.385346610 0.812074460
0.849886970 0.536901500 0.948708240
0.098706200 0.540663260 0.822476920
0.849746020 0.463897550 0.563181850
0.844249890 0.228115720 0.942721590
0.098675110 0.464127210 0.693227050
0.094274250 0.228873470 0.814971770
0.347685530 0.306623630 0.063494090
0.348290410 0.384964920 0.444533910
0.597758530 0.306576290 0.193015500
0.598395490 0.382833670 0.317753480
0.355480340 0.538862010 0.432825520
0.605462310 0.536888540 0.307186300
0.348654330 0.457876550 0.065641280
0.344457050 0.228793970 0.441942160
0.599832130 0.457982030 0.192278670
0.594386240 0.228110760 0.314045030
0.348003910 0.307270900 0.564203370
0.348482900 0.383031400 0.939263060
0.597888010 0.307418900 0.693304070
0.598742160 0.385211780 0.812619860
0.347300230 0.536513750 0.950173780
0.596859790 0.538738910 0.824844140
0.349025540 0.463423070 0.563923670
0.344118430 0.228066020 0.942812090
0.599515550 0.463566600 0.692630140
0.594191030 0.228869150 0.815089650
0.603877080 0.657872200 0.741123930
0.362894540 0.593089290 0.518103500
0.111417720 0.589567580 0.213019590
0.333505100 0.177649730 0.541566750
0.083301090 0.176554350 0.216017750
0.360958640 0.588603050 0.046118800
0.112394710 0.596266630 0.742385710
0.333252020 0.176436690 0.041078410
0.083492470 0.177861070 0.714959090
0.842897980 0.595718090 0.517545700
0.613592450 0.588883320 0.210672310
0.833430040 0.177775380 0.541755020
0.583448330 0.176421520 0.215933070
0.861836580 0.589250240 0.044342630
0.591892090 0.593793640 0.742863040
0.833481240 0.176508930 0.041045940
0.583428670 0.177880130 0.715032070
0.011645610 0.593036010 0.152708380
0.932728870 0.174517330 0.601926480
0.182298330 0.173102840 0.155831080
0.261354840 0.593170120 0.106111620
0.015044110 0.621462610 0.740531450
0.932400250 0.173167640 0.101349310
0.182835310 0.174536460 0.654862430
0.939760190 0.620887040 0.518029690
0.512400730 0.592853180 0.151588300
0.432726470 0.174379410 0.601777880
0.682387380 0.173027060 0.155681420
0.761881950 0.593247100 0.104724430
0.432271350 0.173030020 0.101267130
0.682781670 0.174605700 0.654918900
0.457911630 0.724947630 0.640213640
0.468345230 0.683910950 0.634296820
0.807244230 0.672196010 0.721491510
0.390681380 0.680268140 0.387986780
0.562244720 0.681104760 0.874808000
0.140522610 0.670551150 0.536557050
0.423525020 0.793499130 0.666189580
0.578889530 0.795622810 0.564082890
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)
0.84787739 0.30667432 0.06344261
0.84806598 0.38506083 0.44479532
0.09772493 0.30670540 0.19320976
0.09797636 0.38297398 0.31807954
0.85345815 0.54065855 0.43492999
0.10314827 0.53717286 0.30880714
0.84958261 0.45813997 0.06475085
0.84429687 0.22886262 0.44197791
0.09909806 0.45823918 0.19315149
0.09433359 0.22821044 0.31422338
0.34568051 0.65710533 0.52108053
0.84778138 0.30732537 0.56425570
0.84908040 0.38307719 0.93901729
0.09792923 0.30742515 0.69309011
0.09895845 0.38534661 0.81207446
0.84988697 0.53690150 0.94870824
0.09870620 0.54066326 0.82247692
0.84974602 0.46389755 0.56318185
0.84424989 0.22811572 0.94272159
0.09867511 0.46412721 0.69322705
0.09427425 0.22887347 0.81497177
0.34768553 0.30662363 0.06349409
0.34829041 0.38496492 0.44453391
0.59775853 0.30657629 0.19301550
0.59839549 0.38283367 0.31775348
0.35548034 0.53886201 0.43282552
0.60546231 0.53688854 0.30718630
0.34865433 0.45787655 0.06564128
0.34445705 0.22879397 0.44194216
0.59983213 0.45798203 0.19227867
0.59438624 0.22811076 0.31404503
0.34800391 0.30727090 0.56420337
0.34848290 0.38303140 0.93926306
0.59788801 0.30741890 0.69330407
0.59874216 0.38521178 0.81261986
0.34730023 0.53651375 0.95017378
0.59685979 0.53873891 0.82484414
0.34902554 0.46342307 0.56392367
0.34411843 0.22806602 0.94281209
0.59951555 0.46356660 0.69263014
0.59419103 0.22886915 0.81508965
0.60387708 0.65787220 0.74112393
0.36289454 0.59308929 0.51810350
0.11141772 0.58956758 0.21301959
0.33350510 0.17764973 0.54156675
0.08330109 0.17655435 0.21601775
0.36095864 0.58860305 0.04611880
0.11239471 0.59626663 0.74238571
0.33325202 0.17643669 0.04107841
0.08349247 0.17786107 0.71495909
0.84289798 0.59571809 0.51754570
0.61359245 0.58888332 0.21067231
0.83343004 0.17777538 0.54175502
0.58344833 0.17642152 0.21593307
0.86183658 0.58925024 0.04434263
0.59189209 0.59379364 0.74286304
0.83348124 0.17650893 0.04104594
0.58342867 0.17788013 0.71503207
0.01164561 0.59303601 0.15270838
0.93272887 0.17451733 0.60192648
0.18229833 0.17310284 0.15583108
0.26135484 0.59317012 0.10611162
0.01504411 0.62146261 0.74053145
0.93240025 0.17316764 0.10134931
0.18283531 0.17453646 0.65486243
0.93976019 0.62088704 0.51802969
0.51240073 0.59285318 0.15158830
0.43272647 0.17437941 0.60177788
0.68238738 0.17302706 0.15568142
0.76188195 0.59324710 0.10472443
0.43227135 0.17303002 0.10126713
0.68278167 0.17460570 0.65491890
0.45791163 0.72494763 0.64021364
0.46834523 0.68391095 0.63429682
0.80724423 0.67219601 0.72149151
0.39068138 0.68026814 0.38798678
0.56224472 0.68110476 0.87480800
0.14052261 0.67055115 0.53655705
0.42352502 0.79349913 0.66618958
0.57888953 0.79562281 0.56408289
position of ions in cartesian coordinates (Angst):
6.49736923 7.76689516 0.68754406
6.49881441 9.75212759 4.82036253
0.74887591 7.76768230 2.09386440
0.75080264 9.69927561 3.44711068
6.54013515 13.69282657 4.71344938
0.79043551 13.60454729 3.34662327
6.51043650 11.60294451 0.70172180
6.46993134 5.79622049 4.78982952
0.75939834 11.60545712 2.09323292
0.72288773 5.77970325 3.40532047
2.64898432 16.64198101 5.64708518
6.49663349 7.78338379 6.11498573
6.50658801 9.70188953 10.17637452
0.75044148 7.78591083 7.51119773
0.75832850 9.75936531 8.80066206
6.51276884 13.59767477 10.28139786
0.75639548 13.69294586 8.91339623
6.51168873 11.74876213 6.10334814
6.46957133 5.77730435 10.21651898
0.75615724 11.75457855 7.51268178
0.72243301 5.79649528 8.83206096
2.66434898 7.76561138 0.68810196
2.66898424 9.74969856 4.81752956
4.58068339 7.76441244 2.09175916
4.58556448 9.69572209 3.44357708
2.72408139 13.64732704 4.69064269
4.63971823 13.59734654 3.32905780
2.67177300 11.59627308 0.71137162
2.63960882 5.79448184 4.78944209
4.59657360 11.59894449 2.08377394
4.55484120 5.77717873 3.40338764
2.66678876 7.78200427 6.11441861
2.67045931 9.70072984 10.17903799
4.58167561 7.78575255 7.51351647
4.58822105 9.75595058 8.80657270
2.66139639 13.58785454 10.29728030
4.57379626 13.64420938 8.93905040
2.67461762 11.73674536 6.11138743
2.63701394 5.77604564 10.21749975
4.59414761 11.74038042 7.50621291
4.55334528 5.79638587 8.83333846
4.62757045 16.66140291 8.03175272
2.78089715 15.02069798 5.61482234
0.85380513 14.93150644 2.30854868
2.55568293 4.49919259 5.86909968
0.63834458 4.47145078 2.34104052
2.76606215 14.90707856 0.49980143
0.86129190 15.10116792 8.04542696
2.55374355 4.46847090 0.44517741
0.63981115 4.50454503 7.74819755
6.45921151 15.08727549 5.60877731
4.70202030 14.91417674 2.28311060
6.38665774 4.50237483 5.87114001
4.47102290 4.46808670 2.34012282
6.60433990 14.92346943 0.48055261
4.53572827 15.03853649 8.05059991
6.38705009 4.47030046 0.44482552
4.47087224 4.50502775 7.74898845
0.08924147 15.01934860 1.65494042
7.14759460 4.41986080 6.52323376
1.39697033 4.38403715 1.68878193
2.00278827 15.02274509 1.14995921
0.11528452 15.73928635 8.02533186
7.14507636 4.38567828 1.09834882
1.40108526 4.42034529 7.09691442
7.20147631 15.72470935 5.61402244
3.92657803 15.01471821 1.64280182
3.31602621 4.41636781 6.52162335
5.22920273 4.38211793 1.68716003
5.83837757 15.02469470 1.13492588
3.31253858 4.38219289 1.09745822
5.23222422 4.42209888 7.09752640
3.50902261 18.36016867 6.93816167
3.58897633 17.32086550 6.87403956
6.18599326 17.02417059 7.81899108
2.99383048 17.22860697 4.20471361
4.30853751 17.24979537 9.48052175
1.07683881 16.98251254 5.81480826
3.24551458 20.09631767 7.21966969
4.43608836 20.15010241 6.11311294
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2351
Maximum index for augmentation-charges 4215 (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) : 0.2088248E+04 (-0.1160622E+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 = 21724.15376913
-Hartree energ DENC = -35908.12822895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68213134
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00363899
eigenvalues EBANDS = -537.55103158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.24763182 eV
energy without entropy = 2088.24399283 energy(sigma->0) = 2088.24641883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229506E+04 (-0.2142045E+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 = 21724.15376913
-Hartree energ DENC = -35908.12822895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68213134
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656271
eigenvalues EBANDS = -2767.05947906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25789193 eV
energy without entropy = -141.26445465 energy(sigma->0) = -141.26007950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205815E+03 (-0.3169609E+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 = 21724.15376913
-Hartree energ DENC = -35908.12822895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68213134
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00341220
eigenvalues EBANDS = -3087.63101758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83940537 eV
energy without entropy = -461.83599317 energy(sigma->0) = -461.83826797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1353035E+02 (-0.1330576E+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 = 21724.15376913
-Hartree energ DENC = -35908.12822895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68213134
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00655471
eigenvalues EBANDS = -3101.15822409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36975438 eV
energy without entropy = -475.36319968 energy(sigma->0) = -475.36756948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4830446E+00 (-0.4827688E+00)
number of electron 325.9999939 magnetization
augmentation part 12.3696918 magnetization
Broyden mixing:
rms(total) = 0.43485E+01 rms(broyden)= 0.43454E+01
rms(prec ) = 0.45571E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -35908.12822895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68213134
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00979358
eigenvalues EBANDS = -3101.63802985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.85279902 eV
energy without entropy = -475.84300544 energy(sigma->0) = -475.84953450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1731864E+02 (-0.2389644E+02)
number of electron 325.9999903 magnetization
augmentation part 7.8939008 magnetization
Broyden mixing:
rms(total) = 0.41086E+01 rms(broyden)= 0.41067E+01
rms(prec ) = 0.45012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36291.90736379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13022237
PAW double counting = 19960.06531121 -19291.74481477
entropy T*S EENTRO = 0.04813485
eigenvalues EBANDS = -2721.16129362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.53416041 eV
energy without entropy = -458.58229526 energy(sigma->0) = -458.55020536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7135063E+01 (-0.4149470E+01)
number of electron 325.9999974 magnetization
augmentation part 9.5867128 magnetization
Broyden mixing:
rms(total) = 0.21769E+01 rms(broyden)= 0.21743E+01
rms(prec ) = 0.23159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
1.1609 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36333.49000502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51402443
PAW double counting = 23608.46012058 -22938.07986227
entropy T*S EENTRO = -0.02297098
eigenvalues EBANDS = -2672.81604765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.39909758 eV
energy without entropy = -451.37612660 energy(sigma->0) = -451.39144059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6044647E+01 (-0.1015063E+01)
number of electron 325.9999931 magnetization
augmentation part 9.0532726 magnetization
Broyden mixing:
rms(total) = 0.11551E+01 rms(broyden)= 0.11457E+01
rms(prec ) = 0.11740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
1.3347 0.8874 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36375.08824990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31981523
PAW double counting = 29096.68506552 -28427.22420050
entropy T*S EENTRO = -0.03246840
eigenvalues EBANDS = -2629.05005547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35445018 eV
energy without entropy = -445.32198178 energy(sigma->0) = -445.34362738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6332312E+00 (-0.5290520E+00)
number of electron 325.9999944 magnetization
augmentation part 9.2280529 magnetization
Broyden mixing:
rms(total) = 0.61570E+00 rms(broyden)= 0.61417E+00
rms(prec ) = 0.63941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
1.7951 0.3580 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36400.45379888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94764248
PAW double counting = 31983.15192594 -31313.80445513
entropy T*S EENTRO = -0.03753678
eigenvalues EBANDS = -2605.56063997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72121901 eV
energy without entropy = -444.68368222 energy(sigma->0) = -444.70870675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2439410E+00 (-0.9200317E-01)
number of electron 325.9999930 magnetization
augmentation part 9.0497594 magnetization
Broyden mixing:
rms(total) = 0.44227E+00 rms(broyden)= 0.44003E+00
rms(prec ) = 0.45976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.3308 1.2902 1.0122 0.3531 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36422.43265022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51433364
PAW double counting = 34073.15636729 -33403.93510185
entropy T*S EENTRO = -0.01692780
eigenvalues EBANDS = -2585.79894244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47727804 eV
energy without entropy = -444.46035024 energy(sigma->0) = -444.47163544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6277632E-01 (-0.2176761E+00)
number of electron 325.9999954 magnetization
augmentation part 9.4329754 magnetization
Broyden mixing:
rms(total) = 0.67217E+00 rms(broyden)= 0.66583E+00
rms(prec ) = 0.74529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
2.2937 1.0238 1.0238 0.6287 0.3446 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.62600366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98493249
PAW double counting = 35096.97113627 -34427.50899323
entropy T*S EENTRO = -0.06851628
eigenvalues EBANDS = -2569.32825329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54005436 eV
energy without entropy = -444.47153808 energy(sigma->0) = -444.51721560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1559978E+00 (-0.1948851E+00)
number of electron 325.9999931 magnetization
augmentation part 9.0254115 magnetization
Broyden mixing:
rms(total) = 0.28728E+00 rms(broyden)= 0.27629E+00
rms(prec ) = 0.29739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
2.3106 1.6632 0.8159 0.8159 0.6819 0.3701 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36436.78992785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13041957
PAW double counting = 35152.29325795 -34482.90956228
entropy T*S EENTRO = -0.01833342
eigenvalues EBANDS = -2573.12555390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38405659 eV
energy without entropy = -444.36572317 energy(sigma->0) = -444.37794545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1916327E-01 (-0.2116691E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1330388 magnetization
Broyden mixing:
rms(total) = 0.38305E-01 rms(broyden)= 0.37626E-01
rms(prec ) = 0.42023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.1727 2.1727 0.9072 0.9072 0.9456 0.6415 0.3667 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36437.17564262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09846125
PAW double counting = 35022.92159539 -34353.37629476
entropy T*S EENTRO = -0.02003644
eigenvalues EBANDS = -2572.88694601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40321987 eV
energy without entropy = -444.38318342 energy(sigma->0) = -444.39654105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6007813E-02 (-0.1960346E-02)
number of electron 325.9999938 magnetization
augmentation part 9.1617058 magnetization
Broyden mixing:
rms(total) = 0.36374E-01 rms(broyden)= 0.36142E-01
rms(prec ) = 0.41957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.4649 1.9470 1.1066 0.9963 0.9963 0.7829 0.6734 0.3683 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36437.42787948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12371104
PAW double counting = 34945.73196579 -34276.13696731
entropy T*S EENTRO = -0.01852805
eigenvalues EBANDS = -2572.71717301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40922768 eV
energy without entropy = -444.39069963 energy(sigma->0) = -444.40305166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3719677E-02 (-0.6600736E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1659039 magnetization
Broyden mixing:
rms(total) = 0.55979E-01 rms(broyden)= 0.55913E-01
rms(prec ) = 0.62635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.5045 2.5045 1.4492 0.9113 0.9113 1.0143 0.6645 0.6645 0.3681 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36438.91700621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22055751
PAW double counting = 34945.73083511 -34276.14259929
entropy T*S EENTRO = -0.01972493
eigenvalues EBANDS = -2571.32065288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41294736 eV
energy without entropy = -444.39322242 energy(sigma->0) = -444.40637238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.3551451E-03 (-0.1863784E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1418153 magnetization
Broyden mixing:
rms(total) = 0.11503E-01 rms(broyden)= 0.10299E-01
rms(prec ) = 0.12415E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.8252 2.4809 1.4956 0.9730 0.9730 0.9446 0.8257 0.8257 0.6432 0.3680
0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36439.18489888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25615258
PAW double counting = 34915.81188817 -34246.22429284
entropy T*S EENTRO = -0.02003195
eigenvalues EBANDS = -2571.08705262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41259221 eV
energy without entropy = -444.39256026 energy(sigma->0) = -444.40591489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3128129E-02 (-0.1148276E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1369642 magnetization
Broyden mixing:
rms(total) = 0.14530E-01 rms(broyden)= 0.14334E-01
rms(prec ) = 0.16037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.9853 2.5043 1.6462 1.0314 1.0314 0.9094 0.9094 0.8956 0.6743 0.6743
0.3681 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36439.44596854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27343207
PAW double counting = 34904.45571672 -34234.86609783
entropy T*S EENTRO = -0.02135095
eigenvalues EBANDS = -2570.84709515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41572034 eV
energy without entropy = -444.39436939 energy(sigma->0) = -444.40860335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1752267E-02 (-0.4155144E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1398861 magnetization
Broyden mixing:
rms(total) = 0.69273E-02 rms(broyden)= 0.69236E-02
rms(prec ) = 0.79389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
3.2399 2.3874 2.1196 1.0975 1.0975 0.9478 0.9478 1.0652 0.9854 0.7109
0.6568 0.3680 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36439.88030559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28245853
PAW double counting = 34896.20768474 -34226.61969152
entropy T*S EENTRO = -0.02081648
eigenvalues EBANDS = -2570.42244563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41747261 eV
energy without entropy = -444.39665613 energy(sigma->0) = -444.41053378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1851146E-02 (-0.2576919E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1412783 magnetization
Broyden mixing:
rms(total) = 0.42177E-02 rms(broyden)= 0.42123E-02
rms(prec ) = 0.48562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
3.5219 2.5497 2.3344 1.3561 1.0970 1.0970 0.9007 0.9007 0.9315 0.9315
0.7412 0.6533 0.3680 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.19383391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28957274
PAW double counting = 34899.26357859 -34229.67655025
entropy T*S EENTRO = -0.02067003
eigenvalues EBANDS = -2570.11706423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41932375 eV
energy without entropy = -444.39865372 energy(sigma->0) = -444.41243374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1516420E-02 (-0.1785238E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1421496 magnetization
Broyden mixing:
rms(total) = 0.24343E-02 rms(broyden)= 0.24303E-02
rms(prec ) = 0.27880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
3.9140 2.5798 2.4476 1.3581 1.3581 1.1853 1.1853 0.2993 0.3680 0.9285
0.9285 0.8932 0.8932 0.6562 0.7134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.37233297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28668152
PAW double counting = 34900.01286559 -34230.42685200
entropy T*S EENTRO = -0.02062150
eigenvalues EBANDS = -2569.93622415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42084017 eV
energy without entropy = -444.40021867 energy(sigma->0) = -444.41396634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6613961E-03 (-0.1344558E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1430867 magnetization
Broyden mixing:
rms(total) = 0.21441E-02 rms(broyden)= 0.21407E-02
rms(prec ) = 0.23165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
3.9195 2.5366 2.5366 1.5995 1.5995 1.0124 1.0124 1.1445 0.9666 0.9666
0.2993 0.3680 0.8900 0.8900 0.7250 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.51101236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28678984
PAW double counting = 34903.76291624 -34234.17727008
entropy T*S EENTRO = -0.02051487
eigenvalues EBANDS = -2569.79805367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42150157 eV
energy without entropy = -444.40098670 energy(sigma->0) = -444.41466328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1984532E-03 (-0.4072409E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1432864 magnetization
Broyden mixing:
rms(total) = 0.14046E-02 rms(broyden)= 0.13959E-02
rms(prec ) = 0.15818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
5.4686 2.7708 2.5314 1.4708 1.4708 1.1381 1.1381 1.1699 1.1699 0.2993
0.3680 0.9350 0.9350 0.9202 0.9202 0.7310 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.61415817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28877275
PAW double counting = 34907.61044706 -34238.02443939
entropy T*S EENTRO = -0.02036782
eigenvalues EBANDS = -2569.69759778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42170002 eV
energy without entropy = -444.40133220 energy(sigma->0) = -444.41491075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2107209E-03 (-0.6656125E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1436376 magnetization
Broyden mixing:
rms(total) = 0.24971E-02 rms(broyden)= 0.24920E-02
rms(prec ) = 0.27324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
6.1344 2.8824 2.3758 1.9475 1.4369 1.2162 1.2162 0.9981 0.9981 0.2993
0.3680 0.9314 0.9314 1.0400 0.9125 0.9125 0.6556 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.68220178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28875183
PAW double counting = 34907.35026690 -34237.76350896
entropy T*S EENTRO = -0.02026466
eigenvalues EBANDS = -2569.63059741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42191074 eV
energy without entropy = -444.40164608 energy(sigma->0) = -444.41515585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6051599E-04 (-0.8729615E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1434534 magnetization
Broyden mixing:
rms(total) = 0.15860E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.17345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
6.3455 2.9274 2.4383 2.0448 1.1255 1.1255 1.1912 1.1912 0.2993 0.3680
1.2800 1.1091 1.1091 0.9339 0.9339 0.6557 0.7227 0.8393 0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.67424174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28752968
PAW double counting = 34906.16853037 -34236.58178003
entropy T*S EENTRO = -0.02034384
eigenvalues EBANDS = -2569.63730904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42197126 eV
energy without entropy = -444.40162742 energy(sigma->0) = -444.41518998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4513128E-04 (-0.1438770E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1431572 magnetization
Broyden mixing:
rms(total) = 0.55321E-03 rms(broyden)= 0.54172E-03
rms(prec ) = 0.59360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
6.6346 3.1133 2.4890 1.9063 1.9063 1.0714 1.0714 1.4610 1.1548 1.1548
0.2993 0.3680 0.9265 0.9265 1.0050 1.0050 0.6556 0.7256 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.67357647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28728022
PAW double counting = 34906.10719811 -34236.52059230
entropy T*S EENTRO = -0.02044353
eigenvalues EBANDS = -2569.63752577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42201639 eV
energy without entropy = -444.40157286 energy(sigma->0) = -444.41520188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4463314E-04 (-0.4143753E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1428744 magnetization
Broyden mixing:
rms(total) = 0.30746E-03 rms(broyden)= 0.29742E-03
rms(prec ) = 0.33376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
7.1002 3.4294 2.4741 2.4741 1.6323 1.6323 1.0749 1.0749 1.1268 1.1268
0.2993 0.3680 1.0541 1.0541 0.9262 0.9262 0.9279 0.9279 0.6556 0.7238
0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.68861807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28761594
PAW double counting = 34906.47062605 -34236.88398906
entropy T*S EENTRO = -0.02049808
eigenvalues EBANDS = -2569.62284115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42206102 eV
energy without entropy = -444.40156294 energy(sigma->0) = -444.41522833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1991360E-04 (-0.1718068E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1428946 magnetization
Broyden mixing:
rms(total) = 0.18931E-03 rms(broyden)= 0.18915E-03
rms(prec ) = 0.21086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.1484 3.4340 2.5681 2.3459 1.6427 1.0673 1.0673 1.3461 1.3461 1.0915
1.0915 0.2993 0.3680 1.1276 0.9326 0.9326 0.6556 0.7254 0.9209 0.9209
0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.69756565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28754086
PAW double counting = 34906.43404818 -34236.84724767
entropy T*S EENTRO = -0.02048929
eigenvalues EBANDS = -2569.61401071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42208094 eV
energy without entropy = -444.40159165 energy(sigma->0) = -444.41525117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5064521E-05 (-0.3944168E-07)
number of electron 325.9999937 magnetization
augmentation part 9.1428946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.15376913
-Hartree energ DENC = -36440.70340583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28765329
PAW double counting = 34906.47482580 -34236.88816941
entropy T*S EENTRO = -0.02047007
eigenvalues EBANDS = -2569.60816312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42208600 eV
energy without entropy = -444.40161593 energy(sigma->0) = -444.41526264
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7443 7 -89.4572 8 -89.9277 9 -89.4628 10 -89.9203
11 -90.5393 12 -89.5572 13 -89.5979 14 -89.5587 15 -89.6367
16 -89.7214 17 -89.7219 18 -89.5724 19 -89.9189 20 -89.5753
21 -89.9279 22 -89.5813 23 -89.6391 24 -89.5824 25 -89.5967
26 -89.8699 27 -89.6987 28 -89.4383 29 -89.9292 30 -89.4435
31 -89.9193 32 -89.5601 33 -89.5971 34 -89.5610 35 -89.6423
36 -89.6804 37 -89.8559 38 -89.5999 39 -89.9187 40 -89.6006
41 -89.9275 42 -90.5263 43 -76.5655 44 -76.5942 45 -76.7210
46 -76.7260 47 -76.5235 48 -76.3314 49 -76.7259 50 -76.7223
51 -76.3107 52 -76.5405 53 -76.7193 54 -76.7236 55 -76.5535
56 -76.5536 57 -76.7251 58 -76.7199 59 -39.8116 60 -40.0272
61 -40.0599 62 -39.7512 63 -40.1910 64 -40.0578 65 -40.0309
66 -40.2013 67 -39.7239 68 -40.0312 69 -40.0582 70 -39.7153
71 -40.0598 72 -40.0277 73 -38.6091 74 -68.4477 75 -80.9158
76 -80.5970 77 -80.5956 78 -80.9515 79 -79.9924 80 -79.7525
E-fermi : -0.5412 XC(G=0): -5.5623 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6345 2.00000
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134 -3.2114 2.00000
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200 3.4114 -0.00000
201 3.4185 -0.00000
202 3.4239 -0.00000
203 3.4507 -0.00000
204 3.4563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2479 2.00000
2 -25.2235 2.00000
3 -24.6340 2.00000
4 -24.6218 2.00000
5 -24.1768 2.00000
6 -21.3044 2.00000
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8 -21.2715 2.00000
9 -21.2701 2.00000
10 -21.1942 2.00000
11 -21.1754 2.00000
12 -20.9320 2.00000
13 -20.6944 2.00000
14 -20.6435 2.00000
15 -20.6101 2.00000
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18 -20.5698 2.00000
19 -20.5680 2.00000
20 -20.5500 2.00000
21 -20.3911 2.00000
22 -20.3561 2.00000
23 -16.4743 2.00000
24 -11.5853 2.00000
25 -11.5715 2.00000
26 -10.9936 2.00000
27 -10.9432 2.00000
28 -10.7799 2.00000
29 -10.6867 2.00000
30 -10.5831 2.00000
31 -10.5650 2.00000
32 -10.5387 2.00000
33 -10.4022 2.00000
34 -10.3390 2.00000
35 -10.2626 2.00000
36 -10.1256 2.00000
37 -10.0638 2.00000
38 -10.0309 2.00000
39 -9.9918 2.00000
40 -9.5961 2.00000
41 -9.5679 2.00000
42 -9.4298 2.00000
43 -9.3728 2.00000
44 -9.3014 2.00000
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54 -8.1999 2.00000
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62 -7.2750 2.00000
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66 -7.1234 2.00000
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69 -6.8779 2.00000
70 -6.6220 2.00000
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73 -6.4245 2.00000
74 -6.4002 2.00000
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77 -5.9648 2.00000
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80 -5.7898 2.00000
81 -5.7499 2.00000
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85 -5.6012 2.00000
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95 -5.1023 2.00000
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98 -4.9245 2.00000
99 -4.8940 2.00000
100 -4.8426 2.00000
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102 -4.7562 2.00000
103 -4.7334 2.00000
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107 -4.5672 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6342 2.00000
4 -24.6221 2.00000
5 -24.1774 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
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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 27731.30948-33120.22165 27113.00041 51.88554 -49.85640 -155.64141
Hartree 32143.09957-26851.94950 31149.54326 46.29044 -50.87020 -97.76995
E(xc) -1327.79071 -1329.44305 -1327.27041 0.03616 0.04424 -0.21272
Local -64116.73171 55692.70685-62495.53904 -107.78655 101.61575 228.32925
n-local 898.59650 907.21808 908.01756 -1.46777 0.07467 -0.11179
augment -27.50667 -17.23625 -25.03819 0.43211 0.14814 5.45387
Kinetic 4551.36895 4555.59892 4512.81895 10.35063 -1.51106 18.46393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0979245 -18.7699543 -19.9108217 -0.2594550 -0.3548719 -1.4888252
in kB -2.3598663 -14.2981477 -15.1672116 -0.1976417 -0.2703262 -1.1341233
external PRESSURE = -10.6084086 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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length of vectors
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.394E-04 0.106E-03 0.755E-04
0.988E+01 -.140E+03 -.783E+01 -.104E+02 0.147E+03 0.825E+01 0.498E+00 -.664E+01 -.405E+00 0.294E-04 -.282E-03 0.719E-05
0.823E+01 -.488E+03 -.749E+01 -.807E+01 0.485E+03 0.744E+01 -.146E+00 0.300E+01 0.437E-01 0.106E-03 -.104E-02 -.230E-05
-.207E+03 -.746E+03 -.511E+02 0.248E+03 0.759E+03 0.445E+02 -.411E+02 -.133E+02 0.658E+01 -.218E-03 -.101E-02 -.157E-03
-.535E+02 -.772E+03 0.323E+03 0.642E+02 0.791E+03 -.366E+03 -.106E+02 -.187E+02 0.430E+02 0.298E-03 -.852E-03 0.205E-03
0.510E+02 -.779E+03 -.324E+03 -.609E+02 0.797E+03 0.368E+03 0.990E+01 -.184E+02 -.431E+02 0.558E-04 -.707E-03 -.226E-03
0.204E+03 -.744E+03 0.562E+02 -.245E+03 0.757E+03 -.509E+02 0.408E+02 -.127E+02 -.529E+01 0.112E-03 -.123E-02 0.279E-03
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.705E+03 0.203E+03 0.120E+02 -.571E+01 -.113E+02 -.819E-04 0.195E-04 0.890E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.280E+01 0.114E+02 0.115E-02 0.591E-04 -.111E-02
-----------------------------------------------------------------------------------------------
-.753E+02 0.100E+01 0.748E+00 -.853E-13 0.193E-11 -.284E-12 0.753E+02 -.102E+01 -.762E+00 0.387E-03 -.133E-01 -.104E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49737 7.76690 0.68754 0.001228 0.005154 -0.002003
6.49881 9.75213 4.82036 -0.002508 0.001992 -0.000427
0.74888 7.76768 2.09386 0.001235 0.003636 0.005316
0.75080 9.69928 3.44711 -0.003135 0.002127 0.001848
6.54014 13.69283 4.71345 0.000649 0.011240 0.012206
0.79044 13.60455 3.34662 -0.003376 -0.010665 -0.004666
6.51044 11.60294 0.70172 0.006111 -0.002734 0.002189
6.46993 5.79622 4.78983 0.001291 0.000977 -0.000239
0.75940 11.60546 2.09323 -0.004845 -0.009637 -0.003427
0.72289 5.77970 3.40532 0.000815 0.000043 0.002308
2.64898 16.64198 5.64709 -0.045597 -0.027792 0.060667
6.49663 7.78338 6.11499 0.001980 0.001923 -0.001300
6.50659 9.70189 10.17637 0.002364 0.006783 0.002513
0.75044 7.78591 7.51120 0.002372 0.003024 0.003194
0.75833 9.75937 8.80066 -0.001117 -0.002576 -0.002024
6.51277 13.59767 10.28140 -0.001423 -0.008202 0.011689
0.75640 13.69295 8.91340 -0.001330 -0.028535 0.024222
6.51169 11.74876 6.10335 -0.002403 -0.004828 -0.009813
6.46957 5.77730 10.21652 0.001034 0.000012 -0.002422
0.75616 11.75458 7.51268 -0.002094 -0.009353 0.008641
0.72243 5.79650 8.83206 0.001341 0.002680 -0.001156
2.66435 7.76561 0.68810 0.000155 0.000930 -0.001834
2.66898 9.74970 4.81753 0.002174 -0.011789 -0.008048
4.58068 7.76441 2.09176 0.001874 0.005011 0.005786
4.58556 9.69572 3.44358 0.000868 0.008576 -0.001799
2.72408 13.64733 4.69064 -0.003971 0.042623 0.026739
4.63972 13.59735 3.32906 -0.001943 -0.003334 0.004326
2.67177 11.59627 0.71137 0.001177 -0.006044 0.005915
2.63961 5.79448 4.78944 0.001692 0.001896 -0.000735
4.59657 11.59894 2.08377 0.007666 -0.005130 -0.009534
4.55484 5.77718 3.40339 0.001690 0.001668 0.000465
2.66679 7.78200 6.11442 -0.001060 -0.001871 -0.001581
2.67046 9.70073 10.17904 -0.000707 0.000902 0.002883
4.58168 7.78575 7.51352 0.001276 -0.003184 -0.000609
4.58822 9.75595 8.80657 0.002218 -0.006887 0.002212
2.66140 13.58785 10.29728 0.010326 -0.004177 0.000578
4.57380 13.64421 8.93905 0.009369 0.016740 -0.016145
2.67462 11.73675 6.11139 0.000867 -0.017917 -0.006310
2.63701 5.77605 10.21750 0.000908 0.000374 -0.001495
4.59415 11.74038 7.50621 0.001936 -0.007448 0.013608
4.55335 5.79639 8.83334 0.001413 0.000540 -0.001049
4.62757 16.66140 8.03175 -0.046516 -0.013379 -0.026667
2.78090 15.02070 5.61482 -0.001791 -0.005231 -0.029714
0.85381 14.93151 2.30855 -0.002342 -0.001262 0.002987
2.55568 4.49919 5.86910 0.001669 0.003493 -0.000732
0.63834 4.47145 2.34104 0.001081 0.002345 0.000983
2.76606 14.90708 0.49980 -0.001788 0.001815 0.006700
0.86129 15.10117 8.04543 -0.154237 0.135134 -0.013731
2.55374 4.46847 0.44518 0.001358 0.000860 -0.001401
0.63981 4.50455 7.74820 0.001830 0.001376 0.000873
6.45921 15.08728 5.60878 -0.030201 -0.034852 -0.010116
4.70202 14.91418 2.28311 0.003173 0.002817 0.002654
6.38666 4.50237 5.87114 0.001348 0.000773 -0.001574
4.47102 4.46809 2.34012 0.000556 0.001956 0.001052
6.60434 14.92347 0.48055 -0.001428 0.010161 0.004876
4.53573 15.03854 8.05060 -0.003667 -0.015161 0.016798
6.38705 4.47030 0.44483 0.000707 0.001537 -0.001501
4.47087 4.50503 7.74899 0.001533 0.000161 0.001027
0.08924 15.01935 1.65494 -0.003589 0.008792 -0.001735
7.14759 4.41986 6.52323 0.002637 -0.001858 -0.000178
1.39697 4.38404 1.68878 0.002758 -0.000801 -0.001155
2.00279 15.02275 1.14996 0.000020 0.004346 0.001530
0.11528 15.73929 8.02533 0.106581 -0.100612 0.005686
7.14508 4.38568 1.09835 0.002524 -0.001447 0.000249
1.40109 4.42035 7.09691 0.002205 -0.001128 -0.000256
7.20148 15.72471 5.61402 0.024356 0.029710 -0.010732
3.92658 15.01472 1.64280 -0.000910 0.005971 0.001984
3.31603 4.41637 6.52162 0.002950 0.000088 0.000334
5.22920 4.38212 1.68716 0.002505 -0.000882 -0.000729
5.83838 15.02469 1.13493 0.003431 0.000906 -0.010298
3.31254 4.38219 1.09746 0.002762 -0.000899 0.000748
5.23222 4.42210 7.09753 0.002909 -0.001945 -0.000851
3.50902 18.36017 6.93816 -0.009808 -0.085507 0.006899
3.58898 17.32087 6.87404 0.012098 0.064828 -0.000555
6.18599 17.02417 7.81899 0.031355 -0.009273 -0.024527
2.99383 17.22861 4.20471 0.053822 0.011864 -0.052149
4.30854 17.24980 9.48052 -0.011261 -0.007173 0.053388
1.07684 16.98251 5.81481 -0.024134 -0.019989 -0.013203
3.24551 20.09632 7.21967 0.035055 0.002642 -0.035460
4.43609 20.15010 6.11311 -0.000075 0.063074 0.007807
-----------------------------------------------------------------------------------
total drift: -0.045429 -0.029257 -0.014561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4220859998 eV
energy without entropy= -444.4016159313 energy(sigma->0) = -444.41526264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.163 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.070
43 1.236 2.974 0.005 4.215
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
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 0.153
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 0.144 0.004 0.000 0.149
74 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.755 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 763.349
User time (sec): 761.610
System time (sec): 1.740
Elapsed time (sec): 763.465
Maximum memory used (kb): 1584592.
Average memory used (kb): N/A
Minor page faults: 177508
Major page faults: 0
Voluntary context switches: 8826