iterations/neb0_image05_iter53_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:03:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.850 0.459 0.064- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.329 0.655 0.517- 76 1.59 78 1.60 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 32 2.37 12 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.39 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 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.350 0.592 0.520- 11 1.61 26 1.68
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.600 0.758- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.035 0.620 0.731- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.422 0.755 0.663- 79 0.96
74 0.481 0.686 0.615- 80 1.47 11 1.76 42 1.77
75 0.805 0.678 0.717- 42 1.59
76 0.342 0.680 0.383- 11 1.59
77 0.542 0.684 0.861- 42 1.59
78 0.137 0.671 0.562- 11 1.60
79 0.414 0.792 0.682- 73 0.96
80 0.606 0.714 0.535- 74 1.47
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)
0.848702320 0.307425720 0.063500100
0.849420120 0.385183960 0.444162600
0.098667100 0.307297250 0.192502090
0.098747760 0.383487880 0.318110180
0.855230680 0.540344950 0.436555970
0.102151970 0.537241350 0.307540790
0.849800000 0.459080380 0.064447350
0.845134400 0.229554210 0.442022310
0.099124070 0.458583030 0.191680010
0.094995300 0.228801450 0.314091740
0.328984760 0.655074180 0.516866970
0.849111500 0.307884590 0.565144600
0.849351830 0.383929930 0.938458440
0.099141100 0.308643440 0.693465300
0.099692780 0.386927470 0.813000690
0.850445880 0.538243960 0.946840150
0.104477940 0.541784800 0.824941540
0.850526810 0.463739690 0.563652190
0.845059690 0.228776310 0.942528190
0.099053230 0.465816810 0.692702830
0.095241380 0.229697620 0.815089430
0.348731790 0.307426050 0.063520110
0.348802090 0.385381410 0.443755840
0.598708800 0.307464390 0.192571600
0.599525490 0.383666010 0.318517110
0.353942630 0.537383470 0.430942140
0.607397790 0.538197510 0.308701950
0.350885140 0.458252420 0.067748860
0.345027760 0.229452650 0.441865430
0.601695980 0.459075700 0.192915550
0.595083270 0.229001060 0.314231640
0.348659230 0.307930950 0.564648040
0.349566710 0.383980370 0.939019890
0.598691500 0.308257030 0.692936560
0.599215470 0.386165750 0.812946970
0.350118100 0.536365290 0.951747060
0.596533850 0.539704660 0.823741600
0.348822100 0.463298570 0.564693250
0.345166080 0.228758300 0.942651410
0.599894790 0.464422560 0.691173270
0.595029650 0.229528870 0.814912200
0.608740430 0.658734700 0.736171900
0.350206060 0.591884940 0.519627370
0.111092990 0.590200820 0.212616000
0.334381210 0.177968640 0.540803350
0.084073140 0.176960270 0.216164740
0.363407640 0.589194240 0.046406020
0.137200070 0.600454380 0.758411530
0.334210620 0.177043780 0.040909380
0.084454050 0.178747480 0.714653350
0.851675940 0.593525230 0.528937090
0.613182110 0.590819220 0.213152840
0.834214680 0.178144070 0.541134730
0.584365450 0.177220760 0.216136520
0.860698340 0.590368100 0.044136470
0.589973300 0.595701790 0.741056300
0.834256640 0.177066990 0.040798160
0.584297070 0.178456470 0.714855910
0.012260330 0.593113960 0.151290320
0.933230740 0.175094460 0.601520220
0.182853790 0.173677540 0.155793950
0.263244640 0.593539120 0.105807040
0.035374550 0.620184030 0.730620540
0.933029910 0.173786130 0.101189670
0.183624560 0.175434890 0.654448440
0.940147920 0.620852690 0.517846520
0.513240120 0.593361190 0.152366930
0.433330940 0.174795880 0.601170970
0.683109580 0.173932290 0.155741380
0.761774820 0.593836210 0.105244890
0.432981610 0.173813620 0.101299310
0.683413250 0.175272390 0.654564950
0.421847710 0.755225470 0.663438800
0.481398050 0.685700330 0.615102050
0.804592360 0.678164270 0.717315270
0.342491900 0.680128470 0.382980850
0.542442500 0.684242560 0.861487690
0.136763300 0.671034020 0.561632320
0.413909270 0.791994530 0.682351720
0.605992170 0.713526370 0.534521880
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)
0.84870232 0.30742572 0.06350010
0.84942012 0.38518396 0.44416260
0.09866710 0.30729725 0.19250209
0.09874776 0.38348788 0.31811018
0.85523068 0.54034495 0.43655597
0.10215197 0.53724135 0.30754079
0.84980000 0.45908038 0.06444735
0.84513440 0.22955421 0.44202231
0.09912407 0.45858303 0.19168001
0.09499530 0.22880145 0.31409174
0.32898476 0.65507418 0.51686697
0.84911150 0.30788459 0.56514460
0.84935183 0.38392993 0.93845844
0.09914110 0.30864344 0.69346530
0.09969278 0.38692747 0.81300069
0.85044588 0.53824396 0.94684015
0.10447794 0.54178480 0.82494154
0.85052681 0.46373969 0.56365219
0.84505969 0.22877631 0.94252819
0.09905323 0.46581681 0.69270283
0.09524138 0.22969762 0.81508943
0.34873179 0.30742605 0.06352011
0.34880209 0.38538141 0.44375584
0.59870880 0.30746439 0.19257160
0.59952549 0.38366601 0.31851711
0.35394263 0.53738347 0.43094214
0.60739779 0.53819751 0.30870195
0.35088514 0.45825242 0.06774886
0.34502776 0.22945265 0.44186543
0.60169598 0.45907570 0.19291555
0.59508327 0.22900106 0.31423164
0.34865923 0.30793095 0.56464804
0.34956671 0.38398037 0.93901989
0.59869150 0.30825703 0.69293656
0.59921547 0.38616575 0.81294697
0.35011810 0.53636529 0.95174706
0.59653385 0.53970466 0.82374160
0.34882210 0.46329857 0.56469325
0.34516608 0.22875830 0.94265141
0.59989479 0.46442256 0.69117327
0.59502965 0.22952887 0.81491220
0.60874043 0.65873470 0.73617190
0.35020606 0.59188494 0.51962737
0.11109299 0.59020082 0.21261600
0.33438121 0.17796864 0.54080335
0.08407314 0.17696027 0.21616474
0.36340764 0.58919424 0.04640602
0.13720007 0.60045438 0.75841153
0.33421062 0.17704378 0.04090938
0.08445405 0.17874748 0.71465335
0.85167594 0.59352523 0.52893709
0.61318211 0.59081922 0.21315284
0.83421468 0.17814407 0.54113473
0.58436545 0.17722076 0.21613652
0.86069834 0.59036810 0.04413647
0.58997330 0.59570179 0.74105630
0.83425664 0.17706699 0.04079816
0.58429707 0.17845647 0.71485591
0.01226033 0.59311396 0.15129032
0.93323074 0.17509446 0.60152022
0.18285379 0.17367754 0.15579395
0.26324464 0.59353912 0.10580704
0.03537455 0.62018403 0.73062054
0.93302991 0.17378613 0.10118967
0.18362456 0.17543489 0.65444844
0.94014792 0.62085269 0.51784652
0.51324012 0.59336119 0.15236693
0.43333094 0.17479588 0.60117097
0.68310958 0.17393229 0.15574138
0.76177482 0.59383621 0.10524489
0.43298161 0.17381362 0.10129931
0.68341325 0.17527239 0.65456495
0.42184771 0.75522547 0.66343880
0.48139805 0.68570033 0.61510205
0.80459236 0.67816427 0.71731527
0.34249190 0.68012847 0.38298085
0.54244250 0.68424256 0.86148769
0.13676330 0.67103402 0.56163232
0.41390927 0.79199453 0.68235172
0.60599217 0.71352637 0.53452188
position of ions in cartesian coordinates (Angst):
6.50369075 7.78592527 0.68816709
6.50919132 9.75524601 4.81350558
0.75609585 7.78267161 2.08619520
0.75671396 9.71229075 3.44744273
6.55371822 13.68488427 4.73107055
0.78280076 13.60628188 3.33289950
6.51210238 11.62676152 0.69843269
6.47634942 5.81373583 4.79031070
0.75959766 11.61416553 2.07728611
0.72795848 5.79467128 3.40389385
2.52104311 16.59053970 5.60142174
6.50682634 7.79754670 6.12461897
6.50866801 9.72348619 10.17031811
0.75972816 7.81676549 7.51526376
0.76395574 9.79940249 8.81069986
6.51705182 13.63167418 10.26115288
0.80062490 13.72135020 8.94010595
6.51767200 11.74476414 6.10844533
6.47577691 5.79403458 10.21442305
0.75905481 11.79736969 7.50700067
0.72984422 5.81736786 8.83333608
2.67236658 7.78593363 0.68838395
2.67290530 9.76024667 4.80909741
4.58796541 7.78690463 2.08694850
4.59422378 9.71680210 3.45185274
2.71229777 13.60988124 4.67023202
4.65455000 13.63049778 3.34548329
2.68886792 11.60579244 0.73421201
2.64398223 5.81116370 4.78861055
4.61085646 11.62664299 2.09067597
4.56018261 5.79972665 3.40540998
2.67181055 7.79872083 6.11923762
2.67876466 9.72476365 10.17640269
4.58783283 7.80697919 7.50953366
4.59184807 9.78011102 8.81011768
2.68299001 13.58409461 10.31433034
4.57129855 13.66866816 8.92710189
2.67305863 11.73359224 6.11972757
2.64504219 5.79357846 10.21575842
4.59705377 11.76205864 7.49042443
4.55977171 5.81309407 8.83141539
4.66483879 16.68324676 7.97808628
2.68366406 14.99019637 5.63133691
0.85131669 14.94754401 2.30417487
2.56239665 4.50726937 5.86082651
0.64426088 4.48173119 2.34263349
2.78482909 14.92205116 0.50291410
1.05137786 15.20722772 8.21910294
2.56108940 4.48384618 0.44334559
0.64717983 4.52699443 7.74488416
6.52647790 15.03173868 5.73222877
4.69887583 14.96320573 2.30999275
6.39267051 4.51171235 5.86441776
4.47805088 4.48832841 2.34232766
6.59561745 14.95178057 0.47831840
4.52102440 15.08686267 8.03101980
6.39299206 4.48443400 0.44214027
4.47752688 4.51962425 7.74707936
0.09395213 15.02132277 1.63957253
7.15144048 4.43447731 6.51883102
1.40122688 4.39859211 1.68837954
2.01727000 15.03209046 1.14665840
0.27107871 15.70690478 7.91792475
7.14990150 4.40134229 1.09661876
1.40713337 4.44309911 7.09242790
7.20444753 15.72383940 5.61203738
3.93301036 15.02758417 1.65124004
3.32065833 4.42691542 6.51504611
5.23473702 4.40504396 1.68780983
5.83755662 15.03961462 1.14056624
3.31798138 4.40203850 1.09780696
5.23706408 4.43898360 7.09369055
3.23266119 19.12699130 7.18985877
3.68900140 17.36618370 6.66602084
6.16567171 17.17532393 7.77373208
2.62454968 17.22506966 4.15046305
4.15679112 17.32926392 9.33616608
1.04803084 16.99474180 6.08655548
3.17182813 20.05821187 7.39482300
4.64377860 18.07091155 5.79275259
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2365
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100268E+04 (-0.1160459E+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 = 23126.84044080
-Hartree energ DENC = -37303.12233796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27963551
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02500963
eigenvalues EBANDS = -533.79183761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.26824399 eV
energy without entropy = 2100.29325363 energy(sigma->0) = 2100.27658054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239647E+04 (-0.2149734E+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 = 23126.84044080
-Hartree energ DENC = -37303.12233796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27963551
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340310
eigenvalues EBANDS = -2773.46744261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.37894827 eV
energy without entropy = -139.38235137 energy(sigma->0) = -139.38008264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3230669E+03 (-0.3198871E+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 = 23126.84044080
-Hartree energ DENC = -37303.12233796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27963551
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00319780
eigenvalues EBANDS = -3096.53418260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.44589357 eV
energy without entropy = -462.44909137 energy(sigma->0) = -462.44695950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1245835E+02 (-0.1238922E+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 = 23126.84044080
-Hartree energ DENC = -37303.12233796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27963551
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349647
eigenvalues EBANDS = -3108.99283259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.90424489 eV
energy without entropy = -474.90774136 energy(sigma->0) = -474.90541038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4603511E+00 (-0.4598971E+00)
number of electron 325.9999961 magnetization
augmentation part 11.8246864 magnetization
Broyden mixing:
rms(total) = 0.42155E+01 rms(broyden)= 0.42115E+01
rms(prec ) = 0.43697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37303.12233796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27963551
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350029
eigenvalues EBANDS = -3109.45318747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36459594 eV
energy without entropy = -475.36809623 energy(sigma->0) = -475.36576271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926740E+02 (-0.1260461E+02)
number of electron 325.9999957 magnetization
augmentation part 9.4882205 magnetization
Broyden mixing:
rms(total) = 0.24861E+01 rms(broyden)= 0.24852E+01
rms(prec ) = 0.25127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37696.10801090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15117006
PAW double counting = 19899.13436215 -19229.67267574
entropy T*S EENTRO = 0.00387774
eigenvalues EBANDS = -2706.32823251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09719419 eV
energy without entropy = -446.10107193 energy(sigma->0) = -446.09848677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1445044E+00 (-0.1563083E+01)
number of electron 325.9999954 magnetization
augmentation part 8.9318226 magnetization
Broyden mixing:
rms(total) = 0.10514E+01 rms(broyden)= 0.10512E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37764.09205863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99883992
PAW double counting = 28254.75231688 -27585.35231138
entropy T*S EENTRO = 0.00330632
eigenvalues EBANDS = -2644.27410674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24169862 eV
energy without entropy = -446.24500494 energy(sigma->0) = -446.24280073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4989680E+00 (-0.1825780E+00)
number of electron 325.9999956 magnetization
augmentation part 9.1519355 magnetization
Broyden mixing:
rms(total) = 0.44882E+00 rms(broyden)= 0.44878E+00
rms(prec ) = 0.46216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
1.0394 1.0394 2.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37779.37366911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95854140
PAW double counting = 31622.58104235 -30952.94398939
entropy T*S EENTRO = 0.00317291
eigenvalues EBANDS = -2630.69014378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74273061 eV
energy without entropy = -445.74590351 energy(sigma->0) = -445.74378824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4669824E-01 (-0.5154579E-01)
number of electron 325.9999956 magnetization
augmentation part 9.2089678 magnetization
Broyden mixing:
rms(total) = 0.84607E-01 rms(broyden)= 0.84576E-01
rms(prec ) = 0.89826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5029 1.0942 1.0942 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37826.58221688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10241245
PAW double counting = 34659.67167359 -33990.24321879
entropy T*S EENTRO = 0.00319519
eigenvalues EBANDS = -2587.37019293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69603237 eV
energy without entropy = -445.69922756 energy(sigma->0) = -445.69709743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8846731E-02 (-0.1258697E-01)
number of electron 325.9999956 magnetization
augmentation part 9.1654027 magnetization
Broyden mixing:
rms(total) = 0.49595E-01 rms(broyden)= 0.49553E-01
rms(prec ) = 0.53165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.3931 1.7848 0.9889 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37837.63992728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86480413
PAW double counting = 35048.21067563 -34378.73445354
entropy T*S EENTRO = 0.00318706
eigenvalues EBANDS = -2577.13148010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70487910 eV
energy without entropy = -445.70806616 energy(sigma->0) = -445.70594145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4026052E-02 (-0.1947051E-02)
number of electron 325.9999956 magnetization
augmentation part 9.1798667 magnetization
Broyden mixing:
rms(total) = 0.18030E-01 rms(broyden)= 0.18016E-01
rms(prec ) = 0.21624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.5430 1.9644 1.1568 0.9750 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37836.60810617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72901173
PAW double counting = 34894.31178061 -34224.71036706
entropy T*S EENTRO = 0.00317393
eigenvalues EBANDS = -2578.15671320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70890515 eV
energy without entropy = -445.71207908 energy(sigma->0) = -445.70996313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2354048E-02 (-0.5874054E-03)
number of electron 325.9999956 magnetization
augmentation part 9.1824767 magnetization
Broyden mixing:
rms(total) = 0.10999E-01 rms(broyden)= 0.10994E-01
rms(prec ) = 0.14087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.7863 2.4463 0.9355 1.1157 1.1157 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37839.47670700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90178486
PAW double counting = 34898.60698286 -34229.00706106
entropy T*S EENTRO = 0.00317286
eigenvalues EBANDS = -2575.46174672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71125920 eV
energy without entropy = -445.71443206 energy(sigma->0) = -445.71231682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2213920E-02 (-0.3016547E-03)
number of electron 325.9999956 magnetization
augmentation part 9.1764575 magnetization
Broyden mixing:
rms(total) = 0.66426E-02 rms(broyden)= 0.66363E-02
rms(prec ) = 0.89137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
2.6807 2.3070 1.1172 1.0168 1.1018 1.1018 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.45566868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99985754
PAW double counting = 34879.61379440 -34210.00618090
entropy T*S EENTRO = 0.00316908
eigenvalues EBANDS = -2573.59075957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71347312 eV
energy without entropy = -445.71664220 energy(sigma->0) = -445.71452948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7947355E-03 (-0.4662748E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1789729 magnetization
Broyden mixing:
rms(total) = 0.44979E-02 rms(broyden)= 0.44959E-02
rms(prec ) = 0.69453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.7975 2.2389 1.6064 1.1261 1.1261 1.0303 1.0303 0.9785 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.29515939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98977304
PAW double counting = 34872.61315344 -34203.00799104
entropy T*S EENTRO = 0.00316918
eigenvalues EBANDS = -2573.73952809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71426785 eV
energy without entropy = -445.71743704 energy(sigma->0) = -445.71532425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2017671E-02 (-0.4417397E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1789475 magnetization
Broyden mixing:
rms(total) = 0.28712E-02 rms(broyden)= 0.28690E-02
rms(prec ) = 0.46590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
3.3706 2.3748 2.3081 1.0103 1.0103 1.0730 1.0730 1.1121 0.8936 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.87483821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01941838
PAW double counting = 34862.48950288 -34192.89399406
entropy T*S EENTRO = 0.00316882
eigenvalues EBANDS = -2573.18185834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71628552 eV
energy without entropy = -445.71945435 energy(sigma->0) = -445.71734180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2156050E-02 (-0.3528213E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1795265 magnetization
Broyden mixing:
rms(total) = 0.26509E-02 rms(broyden)= 0.26499E-02
rms(prec ) = 0.33710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
3.9209 2.5891 2.3694 1.0247 1.0247 1.0677 1.0677 1.0739 1.0739 0.8756
0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37842.10535319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02739454
PAW double counting = 34852.25382245 -34182.65985377
entropy T*S EENTRO = 0.00316778
eigenvalues EBANDS = -2572.95993439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71844158 eV
energy without entropy = -445.72160936 energy(sigma->0) = -445.71949750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1136281E-02 (-0.3201093E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1809627 magnetization
Broyden mixing:
rms(total) = 0.19245E-02 rms(broyden)= 0.19227E-02
rms(prec ) = 0.22800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
4.3429 2.6066 2.3801 1.2420 1.2420 1.0285 1.0285 1.1522 0.9795 0.9795
0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.92854213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02127548
PAW double counting = 34856.97759763 -34187.38099599
entropy T*S EENTRO = 0.00316762
eigenvalues EBANDS = -2573.13439546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71957786 eV
energy without entropy = -445.72274548 energy(sigma->0) = -445.72063373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4931894E-03 (-0.1002015E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1805709 magnetization
Broyden mixing:
rms(total) = 0.16899E-02 rms(broyden)= 0.16887E-02
rms(prec ) = 0.18919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
5.1167 2.7268 2.1587 2.1587 1.0176 1.0176 1.0119 1.0119 1.0536 1.0536
1.0448 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.79945251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02207242
PAW double counting = 34866.53206213 -34196.93502069
entropy T*S EENTRO = 0.00316770
eigenvalues EBANDS = -2573.26521511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72007105 eV
energy without entropy = -445.72323875 energy(sigma->0) = -445.72112695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2121077E-03 (-0.3423539E-05)
number of electron 325.9999956 magnetization
augmentation part 9.1801581 magnetization
Broyden mixing:
rms(total) = 0.11034E-02 rms(broyden)= 0.11031E-02
rms(prec ) = 0.12384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
6.2658 3.0196 2.3667 2.3667 1.0814 1.0814 0.9480 0.9480 1.0017 1.0017
0.9243 0.9243 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.68410641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02047560
PAW double counting = 34869.09180157 -34199.49491245
entropy T*S EENTRO = 0.00316786
eigenvalues EBANDS = -2573.37902434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72028315 eV
energy without entropy = -445.72345102 energy(sigma->0) = -445.72133911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1228475E-03 (-0.3664232E-05)
number of electron 325.9999956 magnetization
augmentation part 9.1802689 magnetization
Broyden mixing:
rms(total) = 0.60889E-03 rms(broyden)= 0.60794E-03
rms(prec ) = 0.69001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
6.6610 3.0711 2.4004 2.2977 1.0550 1.0550 1.0115 1.0115 1.1013 1.1013
0.9997 0.9997 0.9600 0.9600 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.52172766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01690945
PAW double counting = 34870.13486166 -34200.53704090
entropy T*S EENTRO = 0.00316804
eigenvalues EBANDS = -2573.53889160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72040600 eV
energy without entropy = -445.72357405 energy(sigma->0) = -445.72146202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4486163E-04 (-0.7440421E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1800683 magnetization
Broyden mixing:
rms(total) = 0.46181E-03 rms(broyden)= 0.46163E-03
rms(prec ) = 0.52615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
6.9837 3.1171 2.4286 2.3003 1.0605 1.0605 1.3628 1.3628 1.0000 1.0000
0.9327 0.9327 0.9132 0.9132 0.7978 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.46654787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01735076
PAW double counting = 34869.31715394 -34199.71965087
entropy T*S EENTRO = 0.00316804
eigenvalues EBANDS = -2573.59423986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72045086 eV
energy without entropy = -445.72361891 energy(sigma->0) = -445.72150688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3654933E-04 (-0.3817334E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1800270 magnetization
Broyden mixing:
rms(total) = 0.34900E-03 rms(broyden)= 0.34889E-03
rms(prec ) = 0.39995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
7.2393 3.1122 2.4020 2.4020 1.4679 1.0163 1.0163 0.9956 0.9956 1.1797
1.1797 1.0789 1.0789 0.9618 0.9618 0.8184 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.39781063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01691277
PAW double counting = 34868.15364749 -34198.55582651
entropy T*S EENTRO = 0.00316801
eigenvalues EBANDS = -2573.66289355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72048741 eV
energy without entropy = -445.72365542 energy(sigma->0) = -445.72154342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2686558E-04 (-0.1831836E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1800052 magnetization
Broyden mixing:
rms(total) = 0.20048E-03 rms(broyden)= 0.20039E-03
rms(prec ) = 0.24179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
7.5075 3.5370 2.5945 2.3189 2.3189 1.0506 1.0506 1.2958 1.2958 0.9352
0.9352 1.0158 1.0158 1.0551 0.9774 0.9774 0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.33659657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01667967
PAW double counting = 34867.01715990 -34197.41947756
entropy T*S EENTRO = 0.00316797
eigenvalues EBANDS = -2573.72376270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72051428 eV
energy without entropy = -445.72368225 energy(sigma->0) = -445.72157027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2651192E-04 (-0.3583390E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1800675 magnetization
Broyden mixing:
rms(total) = 0.19884E-03 rms(broyden)= 0.19858E-03
rms(prec ) = 0.21552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
7.7191 3.8041 2.8143 2.3499 2.3499 1.0401 1.0401 1.1714 1.1714 0.9805
0.9805 1.0502 1.0502 0.9592 0.9592 0.9820 0.8200 0.8200 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.24727615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01582385
PAW double counting = 34866.18358137 -34196.58602997
entropy T*S EENTRO = 0.00316794
eigenvalues EBANDS = -2573.81212284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72054079 eV
energy without entropy = -445.72370873 energy(sigma->0) = -445.72159677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4709706E-05 (-0.1120132E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1800675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.84044080
-Hartree energ DENC = -37841.23261704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01598473
PAW double counting = 34866.20902453 -34196.61145106
entropy T*S EENTRO = 0.00316794
eigenvalues EBANDS = -2573.82696960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72054550 eV
energy without entropy = -445.72371344 energy(sigma->0) = -445.72160148
--------------------------------------------------------------------------------------------------------
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 -89.2932 2 -89.3346 3 -89.2913 4 -89.3141 5 -89.6364
6 -89.5939 7 -89.2150 8 -89.6472 9 -89.2111 10 -89.6420
11 -91.4538 12 -89.2541 13 -89.3012 14 -89.2680 15 -89.3610
16 -89.6017 17 -89.5824 18 -89.3335 19 -89.6402 20 -89.3482
21 -89.6500 22 -89.2888 23 -89.3502 24 -89.2921 25 -89.3113
26 -89.7957 27 -89.5808 28 -89.1795 29 -89.6481 30 -89.2038
31 -89.6395 32 -89.2595 33 -89.3094 34 -89.2670 35 -89.3593
36 -89.5141 37 -89.8300 38 -89.3594 39 -89.6364 40 -89.3865
41 -89.6499 42 -91.3298 43 -76.9633 44 -76.5022 45 -76.4589
46 -76.4640 47 -76.4323 48 -76.4192 49 -76.4620 50 -76.4633
51 -76.4757 52 -76.4663 53 -76.4546 54 -76.4605 55 -76.4777
56 -76.9386 57 -76.4644 58 -76.4581 59 -39.7188 60 -39.7743
61 -39.8054 62 -39.6906 63 -40.4478 64 -39.8043 65 -39.7757
66 -40.5378 67 -39.6379 68 -39.7818 69 -39.8029 70 -39.6839
71 -39.8040 72 -39.7721 73 -39.6108 74 -70.9958 75 -81.6146
76 -81.4463 77 -81.2214 78 -81.8014 79 -79.2461 80 -81.7710
E-fermi : -0.0562 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2125 2.00000
2 -26.0542 2.00000
3 -25.8339 2.00000
4 -25.4831 2.00000
5 -25.3065 2.00000
6 -23.6058 2.00000
7 -21.2631 2.00000
8 -21.1943 2.00000
9 -21.1513 2.00000
10 -21.0759 2.00000
11 -20.9609 2.00000
12 -20.7691 2.00000
13 -20.6930 2.00000
14 -20.6910 2.00000
15 -20.6685 2.00000
16 -20.6652 2.00000
17 -20.6643 2.00000
18 -20.6613 2.00000
19 -20.6581 2.00000
20 -20.2265 2.00000
21 -20.1655 2.00000
22 -20.1308 2.00000
23 -16.4705 2.00000
24 -11.8704 2.00000
25 -11.2612 2.00000
26 -11.0640 2.00000
27 -10.8058 2.00000
28 -10.7545 2.00000
29 -10.6111 2.00000
30 -10.3588 2.00000
31 -10.3021 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.128 26.691 0.002 0.001 0.000 0.003 0.001 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29293.02686-34651.40930 28485.15725 92.00198 -32.26282 -53.32643
Hartree 33694.39850-28389.14667 32535.88380 22.43079 11.32383 5.62023
E(xc) -1328.73099 -1329.86893 -1327.63991 0.28047 -0.07010 -0.21579
Local -67243.65797 58778.39052-65255.86360 -105.80846 9.35445 30.01268
n-local 903.47986 906.32209 904.48123 1.99798 -3.42186 -0.25339
augment -25.21216 -20.46098 -22.39104 -1.21784 1.19220 2.68442
Kinetic 4562.50918 4542.15325 4515.48135 -10.27264 13.85784 14.58948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3699307 -19.4633701 -20.3342573 -0.5877197 -0.0264534 -0.8887970
in kB 0.2817974 -14.8263622 -15.4897668 -0.4476997 -0.0201511 -0.6770475
external PRESSURE = -10.0114439 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50369 7.78593 0.68817 0.002882 0.013293 0.004795
6.50919 9.75525 4.81351 -0.009698 -0.003368 -0.015067
0.75610 7.78267 2.08620 0.001239 -0.001613 -0.000948
0.75671 9.71229 3.44744 -0.011665 0.006331 0.016282
6.55372 13.68488 4.73107 -0.002516 -0.009618 -0.009896
0.78280 13.60628 3.33290 0.009182 -0.024012 0.007211
6.51210 11.62676 0.69843 -0.009144 0.015419 -0.024654
6.47635 5.81374 4.79031 0.002023 0.002025 -0.004551
0.75960 11.61417 2.07729 -0.028480 -0.012781 -0.048046
0.72796 5.79467 3.40389 0.003775 0.006990 0.007765
2.52104 16.59054 5.60142 0.089818 0.025548 -0.017745
6.50683 7.79755 6.12462 0.004938 -0.003390 0.011251
6.50867 9.72349 10.17032 0.006692 0.010879 -0.023177
0.75973 7.81677 7.51526 0.003789 -0.002551 -0.006391
0.76396 9.79940 8.81070 -0.009993 -0.029214 0.013250
6.51705 13.63167 10.26115 0.027312 -0.000173 0.027492
0.80062 13.72135 8.94011 -0.027561 -0.096884 0.075501
6.51767 11.74476 6.10845 -0.010102 -0.010439 0.007047
6.47578 5.79403 10.21442 0.004187 0.006237 -0.007478
0.75905 11.79737 7.50700 -0.005706 -0.051068 0.003504
0.72984 5.81737 8.83334 0.005024 0.017280 -0.004348
2.67237 7.78593 0.68838 0.002092 -0.007715 0.006233
2.67291 9.76025 4.80910 0.009942 -0.050026 -0.045711
4.58797 7.78690 2.08695 0.002230 0.019497 0.008779
4.59422 9.71680 3.45185 0.015634 0.017984 0.012577
2.71230 13.60988 4.67023 -0.021941 -0.063113 -0.061684
4.65455 13.63050 3.34548 -0.042743 -0.026113 0.040780
2.68887 11.60579 0.73421 0.020626 -0.016216 0.033817
2.64398 5.81116 4.78861 -0.000278 0.008399 -0.002936
4.61086 11.62664 2.09068 0.029662 -0.009435 -0.033428
4.56018 5.79973 3.40541 0.000141 0.008489 0.002941
2.67181 7.79872 6.11924 -0.000626 -0.019094 0.008174
2.67876 9.72476 10.17640 -0.006387 -0.003795 -0.024115
4.58783 7.80698 7.50953 -0.000530 -0.004920 -0.014891
4.59185 9.78011 8.81012 0.008158 -0.008783 0.019902
2.68299 13.58409 10.31433 0.072034 0.037605 0.021434
4.57130 13.66867 8.92710 0.094585 -0.138562 0.080488
2.67306 11.73359 6.11973 0.000464 -0.028524 0.006735
2.64504 5.79358 10.21576 -0.000179 0.002730 -0.005954
4.59705 11.76206 7.49042 0.002354 -0.011590 0.020342
4.55977 5.81309 8.83142 0.000090 0.005344 0.005499
4.66484 16.68325 7.97809 -0.248115 0.119995 0.007122
2.68366 14.99020 5.63134 -0.070799 0.325028 -0.146975
0.85132 14.94754 2.30417 -0.002025 -0.044660 0.025456
2.56240 4.50727 5.86083 -0.008726 0.020945 -0.003499
0.64426 4.48173 2.34263 -0.006151 0.019530 0.004887
2.78483 14.92205 0.50291 0.033348 -0.025099 0.009665
1.05138 15.20723 8.21910 -0.128114 -0.055229 -0.035073
2.56109 4.48385 0.44335 -0.005826 0.015677 -0.005458
0.64718 4.52699 7.74488 -0.006830 0.022091 0.008074
6.52648 15.03174 5.73223 0.019955 -0.005410 -0.021337
4.69888 14.96321 2.30999 0.012954 -0.039577 0.023875
6.39267 4.51171 5.86442 -0.005866 0.012502 -0.005464
4.47805 4.48833 2.34233 -0.007153 0.013413 0.006069
6.59562 14.95178 0.47832 0.009640 0.000019 -0.029659
4.52102 15.08686 8.03102 0.057244 0.021292 0.028746
6.39299 4.48443 0.44214 -0.007170 0.018944 -0.007654
4.47753 4.51962 7.74708 -0.005867 0.017672 0.006271
0.09395 15.02132 1.63957 -0.023769 0.037612 0.001099
7.15144 4.43448 6.51883 0.011040 -0.002556 0.005835
1.40123 4.39859 1.68838 0.010139 -0.000691 -0.004962
2.01727 15.03209 1.14666 -0.019726 0.016293 0.019709
0.27108 15.70690 7.91792 -0.031859 0.079764 -0.019811
7.14990 4.40134 1.09662 0.008345 -0.001661 0.003783
1.40713 4.44310 7.09243 0.010204 0.000398 -0.003000
7.20445 15.72384 5.61204 -0.063572 0.025474 -0.039466
3.93301 15.02758 1.65124 -0.016636 0.023687 0.000739
3.32066 4.42692 6.51505 0.011104 0.002908 0.006048
5.23474 4.40504 1.68781 0.009671 -0.001790 -0.005402
5.83756 15.03961 1.14057 -0.015739 0.008343 0.000033
3.31798 4.40204 1.09781 0.010276 -0.001243 0.005540
5.23706 4.43898 7.09369 0.011413 -0.001837 -0.004663
3.23266 19.12699 7.18986 -0.079874 0.196107 0.100091
3.68900 17.36618 6.66602 0.410636 0.206956 -0.178058
6.16567 17.17532 7.77373 0.077553 -0.165935 0.044778
2.62455 17.22507 4.15046 0.202334 -0.092882 0.030489
4.15679 17.32926 9.33617 -0.044889 0.003421 0.066121
1.04803 16.99474 6.08656 -0.133425 -0.037576 0.058079
3.17183 20.05821 7.39482 -0.033389 -0.177552 -0.014663
4.64378 18.07091 5.79275 -0.171663 -0.125426 -0.028145
-----------------------------------------------------------------------------------
total drift: 0.042177 0.019919 0.039531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7205454994 eV
energy without entropy= -445.7237134368 energy(sigma->0) = -445.72160148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.154 1.782
6 0.707 0.932 0.150 1.789
7 0.724 0.940 0.059 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.945 0.060 1.728
10 0.706 0.916 0.147 1.770
11 0.629 0.954 0.485 2.069
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.923 0.060 1.705
16 0.708 0.923 0.148 1.780
17 0.706 0.926 0.157 1.789
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.770
20 0.724 0.922 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.929 0.061 1.712
24 0.723 0.926 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.916 0.152 1.776
27 0.708 0.929 0.150 1.787
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.709
36 0.708 0.937 0.151 1.797
37 0.706 0.911 0.152 1.769
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.627 0.956 0.491 2.074
43 1.239 2.966 0.006 4.211
44 1.247 2.931 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.191
48 1.249 2.933 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.248 2.932 0.009 4.188
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.236 2.973 0.005 4.215
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.007 0.001 0.148
74 0.991 2.054 0.018 3.063
75 1.474 3.752 0.006 5.232
76 1.476 3.747 0.006 5.229
77 1.475 3.749 0.006 5.230
78 1.473 3.755 0.005 5.234
79 1.472 3.744 0.008 5.224
80 1.494 3.630 0.009 5.134
--------------------------------------------------
tot 61.80 110.47 4.99 177.27
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 709.863
User time (sec): 707.792
System time (sec): 2.072
Elapsed time (sec): 710.090
Maximum memory used (kb): 1574604.
Average memory used (kb): N/A
Minor page faults: 165065
Major page faults: 0
Voluntary context switches: 8988