iterations/neb0_image02_iter60_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 21:37:20
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 22 2.38 1 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 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.35 7 2.35
17 0.101 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.37 17 2.40
21 0.095 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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.66 6 2.36 27 2.36 38 2.38
27 0.607 0.537 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.192- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.355 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.593 0.744- 42 1.63 37 1.65
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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.98
64 0.933 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 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.643- 74 1.05
74 0.459 0.683 0.639- 73 1.05 42 1.68 11 1.68
75 0.800 0.674 0.720- 42 1.61
76 0.377 0.681 0.393- 11 1.60
77 0.561 0.680 0.879- 42 1.60
78 0.130 0.668 0.541- 11 1.62
79 0.444 0.792 0.651- 80 1.63
80 0.576 0.785 0.534- 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)
0.848351800 0.307051780 0.063208080
0.848481830 0.385240290 0.444839770
0.098254610 0.306966770 0.193216750
0.098245870 0.383228060 0.318133600
0.854886900 0.540854400 0.435903390
0.102660710 0.537130230 0.307689570
0.850862530 0.458520770 0.064733640
0.844863820 0.229160990 0.442100460
0.099164810 0.458272840 0.192954140
0.094780890 0.228428920 0.314202660
0.336197710 0.656089700 0.525757940
0.848655090 0.307606190 0.564557540
0.849383730 0.383645170 0.938998150
0.098787830 0.308002130 0.693518570
0.099194320 0.386046940 0.812169300
0.851210860 0.537292270 0.949286360
0.101048160 0.541271270 0.823851430
0.850063630 0.463976210 0.562915490
0.844859390 0.228382350 0.942573770
0.098798410 0.464729920 0.693235120
0.094993610 0.229240550 0.814919890
0.348109040 0.306915540 0.063235450
0.348544720 0.385001850 0.444369890
0.598220220 0.306981290 0.193087390
0.598758940 0.383374970 0.317811840
0.354351660 0.538652820 0.432530250
0.606549300 0.537499000 0.307804110
0.349640760 0.457918220 0.066911000
0.344826940 0.229086270 0.442022010
0.601596370 0.458503090 0.192366710
0.594793800 0.228457920 0.314179860
0.348547660 0.307550650 0.564239880
0.348872910 0.383488790 0.939297730
0.598464240 0.307680390 0.693349680
0.599125520 0.385414240 0.812529390
0.349201690 0.536393170 0.951586440
0.598493270 0.538296220 0.825692350
0.348705420 0.463179580 0.563689550
0.344853840 0.228323470 0.942686030
0.599574700 0.463497020 0.692267090
0.594783520 0.229125280 0.814915380
0.598973220 0.657669500 0.743428380
0.355292290 0.592185300 0.520158100
0.111171540 0.589685410 0.212494750
0.334030680 0.177836440 0.541306800
0.083797630 0.176754400 0.216049890
0.361957380 0.588752530 0.046701680
0.119774400 0.597751430 0.749000580
0.333915200 0.176738220 0.041041690
0.084090880 0.178283980 0.714775450
0.848303820 0.594596980 0.522588430
0.613957810 0.589684950 0.211697410
0.833898550 0.177956920 0.541527130
0.583966680 0.176778550 0.216027700
0.861567460 0.589815390 0.044369220
0.593459830 0.593426860 0.744480000
0.833963200 0.176796340 0.040970990
0.583969930 0.178138060 0.714902540
0.011526480 0.593281250 0.152076580
0.933134700 0.174701740 0.601729090
0.182735040 0.173300640 0.155812280
0.262023140 0.593559620 0.106319280
0.020264040 0.621858380 0.738947930
0.932875250 0.173383590 0.101261750
0.183392010 0.174853630 0.654672200
0.940410980 0.621395330 0.518157450
0.512789250 0.593431860 0.152444290
0.433213330 0.174515750 0.601509470
0.682883370 0.173380390 0.155753290
0.761655930 0.593778670 0.104650000
0.432836840 0.173342610 0.101315980
0.683266320 0.174822960 0.654754540
0.451192190 0.723891460 0.642514490
0.458773880 0.682660840 0.638906300
0.800101300 0.673682730 0.719698510
0.377368130 0.680581580 0.392856490
0.560514050 0.679852390 0.879109820
0.129732100 0.668039820 0.541327540
0.443693430 0.792249880 0.651310010
0.575809280 0.784540430 0.534265690
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)
0.84835180 0.30705178 0.06320808
0.84848183 0.38524029 0.44483977
0.09825461 0.30696677 0.19321675
0.09824587 0.38322806 0.31813360
0.85488690 0.54085440 0.43590339
0.10266071 0.53713023 0.30768957
0.85086253 0.45852077 0.06473364
0.84486382 0.22916099 0.44210046
0.09916481 0.45827284 0.19295414
0.09478089 0.22842892 0.31420266
0.33619771 0.65608970 0.52575794
0.84865509 0.30760619 0.56455754
0.84938373 0.38364517 0.93899815
0.09878783 0.30800213 0.69351857
0.09919432 0.38604694 0.81216930
0.85121086 0.53729227 0.94928636
0.10104816 0.54127127 0.82385143
0.85006363 0.46397621 0.56291549
0.84485939 0.22838235 0.94257377
0.09879841 0.46472992 0.69323512
0.09499361 0.22924055 0.81491989
0.34810904 0.30691554 0.06323545
0.34854472 0.38500185 0.44436989
0.59822022 0.30698129 0.19308739
0.59875894 0.38337497 0.31781184
0.35435166 0.53865282 0.43253025
0.60654930 0.53749900 0.30780411
0.34964076 0.45791822 0.06691100
0.34482694 0.22908627 0.44202201
0.60159637 0.45850309 0.19236671
0.59479380 0.22845792 0.31417986
0.34854766 0.30755065 0.56423988
0.34887291 0.38348879 0.93929773
0.59846424 0.30768039 0.69334968
0.59912552 0.38541424 0.81252939
0.34920169 0.53639317 0.95158644
0.59849327 0.53829622 0.82569235
0.34870542 0.46317958 0.56368955
0.34485384 0.22832347 0.94268603
0.59957470 0.46349702 0.69226709
0.59478352 0.22912528 0.81491538
0.59897322 0.65766950 0.74342838
0.35529229 0.59218530 0.52015810
0.11117154 0.58968541 0.21249475
0.33403068 0.17783644 0.54130680
0.08379763 0.17675440 0.21604989
0.36195738 0.58875253 0.04670168
0.11977440 0.59775143 0.74900058
0.33391520 0.17673822 0.04104169
0.08409088 0.17828398 0.71477545
0.84830382 0.59459698 0.52258843
0.61395781 0.58968495 0.21169741
0.83389855 0.17795692 0.54152713
0.58396668 0.17677855 0.21602770
0.86156746 0.58981539 0.04436922
0.59345983 0.59342686 0.74448000
0.83396320 0.17679634 0.04097099
0.58396993 0.17813806 0.71490254
0.01152648 0.59328125 0.15207658
0.93313470 0.17470174 0.60172909
0.18273504 0.17330064 0.15581228
0.26202314 0.59355962 0.10631928
0.02026404 0.62185838 0.73894793
0.93287525 0.17338359 0.10126175
0.18339201 0.17485363 0.65467220
0.94041098 0.62139533 0.51815745
0.51278925 0.59343186 0.15244429
0.43321333 0.17451575 0.60150947
0.68288337 0.17338039 0.15575329
0.76165593 0.59377867 0.10465000
0.43283684 0.17334261 0.10131598
0.68326632 0.17482296 0.65475454
0.45119219 0.72389146 0.64251449
0.45877388 0.68266084 0.63890630
0.80010130 0.67368273 0.71969851
0.37736813 0.68058158 0.39285649
0.56051405 0.67985239 0.87910982
0.12973210 0.66803982 0.54132754
0.44369343 0.79224988 0.65131001
0.57580928 0.78454043 0.53426569
position of ions in cartesian coordinates (Angst):
6.50100468 7.77645479 0.68500240
6.50200111 9.75667263 4.82084425
0.75293490 7.77430181 2.09394016
0.75286793 9.70571049 3.44769654
6.55108380 13.69778671 4.72399837
0.78669929 13.60346763 3.33451187
6.52024465 11.61258873 0.70153529
6.47427594 5.80377706 4.79115763
0.75990986 11.60630960 2.09109418
0.72631544 5.78523651 3.40509592
2.57631667 16.61625896 5.69777549
6.50332882 7.79049589 6.11825685
6.50891246 9.71627430 10.17616709
0.75702102 7.80052354 7.51584106
0.76013599 9.77710201 8.80168987
6.52291394 13.60757149 10.28766310
0.77434215 13.70834444 8.92829215
6.51412260 11.75075429 6.10046152
6.47424199 5.78405707 10.21491701
0.75710210 11.76984290 7.51276924
0.72794553 5.80579202 8.83149873
2.66759438 7.77300435 0.68529901
2.67093304 9.75063385 4.81575203
4.58422137 7.77466955 2.09253825
4.58834963 9.70943117 3.44420954
2.71543221 13.64202905 4.68744278
4.64804794 13.61280717 3.33575317
2.67933211 11.59732842 0.72513190
2.64244332 5.80188469 4.79030745
4.61009314 11.61214096 2.08472805
4.55796437 5.78597097 3.40484883
2.67095557 7.78908927 6.11481428
2.67344800 9.71231379 10.17941372
4.58609132 7.79237509 7.51401075
4.59115877 9.76107813 8.80559226
2.67596747 13.58480070 10.31258966
4.58631378 13.63299773 8.94824268
2.67216450 11.73057868 6.10885021
2.64264946 5.78256587 10.21613361
4.59460088 11.73861823 7.50227844
4.55788559 5.80287267 8.83144985
4.58999168 16.65626929 8.05672665
2.72264035 14.99780334 5.63708857
0.85191863 14.93449063 2.30286085
2.55971050 4.50392125 5.86628253
0.64214962 4.47651729 2.34138883
2.77371560 14.91086433 0.50611825
0.91784320 15.13877227 8.11711403
2.55882557 4.47610751 0.44477947
0.64439682 4.51525573 7.74620739
6.50063700 15.05888203 5.66342669
4.70482009 14.93447898 2.29421987
6.39024798 4.50697255 5.86867030
4.47499507 4.47712891 2.34114835
6.60227760 14.93778253 0.48084077
4.54774202 15.02924734 8.06812332
6.39074340 4.47757947 0.44401327
4.47501997 4.51156014 7.74758470
0.08832857 15.02555959 1.64809344
7.15070452 4.42453121 6.52109460
1.40031689 4.38904667 1.68857819
2.00790952 15.03260965 1.15220968
0.15528536 15.74930970 8.00817084
7.14871633 4.39114748 1.09739991
1.40535131 4.42837800 7.09485285
7.20646338 15.73758241 5.61540701
3.92955530 15.02937397 1.65207841
3.31975707 4.41982079 6.51871452
5.23300355 4.39106643 1.68793890
5.83664556 15.03815735 1.13411926
3.31687199 4.39010961 1.09798762
5.23593814 4.42760125 7.09574519
3.45753087 18.33341989 6.96309658
3.51563012 17.28920497 6.92399369
6.13125627 17.06182356 7.79955987
2.89180972 17.23654521 4.25748792
4.29527522 17.21807760 9.52714169
0.99415006 16.91891009 5.86650730
3.40006712 20.06467891 7.05841592
4.41248409 19.86942784 5.78997619
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096541E+04 (-0.1159944E+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 = 22045.09122399
-Hartree energ DENC = -36228.38049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77520051
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02313835
eigenvalues EBANDS = -530.05535443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.54107106 eV
energy without entropy = 2096.51793271 energy(sigma->0) = 2096.53335828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235427E+04 (-0.2148092E+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 = 22045.09122399
-Hartree energ DENC = -36228.38049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77520051
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00537124
eigenvalues EBANDS = -2765.46486836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.88620998 eV
energy without entropy = -138.89158122 energy(sigma->0) = -138.88800039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3229542E+03 (-0.3192966E+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 = 22045.09122399
-Hartree energ DENC = -36228.38049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77520051
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01530083
eigenvalues EBANDS = -3088.42903601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84044804 eV
energy without entropy = -461.85574886 energy(sigma->0) = -461.84554831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1359109E+02 (-0.1329471E+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 = 22045.09122399
-Hartree energ DENC = -36228.38049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77520051
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01731880
eigenvalues EBANDS = -3101.98750765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43153931 eV
energy without entropy = -475.41422051 energy(sigma->0) = -475.42576638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5508162E+00 (-0.5504349E+00)
number of electron 325.9999602 magnetization
augmentation part 12.3533087 magnetization
Broyden mixing:
rms(total) = 0.43418E+01 rms(broyden)= 0.43387E+01
rms(prec ) = 0.45480E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36228.38049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77520051
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02132151
eigenvalues EBANDS = -3102.53432111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98235548 eV
energy without entropy = -475.96103397 energy(sigma->0) = -475.97524831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1860541E+02 (-0.1984656E+02)
number of electron 325.9999691 magnetization
augmentation part 7.8772632 magnetization
Broyden mixing:
rms(total) = 0.41200E+01 rms(broyden)= 0.41181E+01
rms(prec ) = 0.45197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36614.56805110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12523491
PAW double counting = 19962.22142697 -19293.85788507
entropy T*S EENTRO = 0.02085162
eigenvalues EBANDS = -2718.29162363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.37694810 eV
energy without entropy = -457.39779973 energy(sigma->0) = -457.38389864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5382505E+01 (-0.4200881E+01)
number of electron 325.9999640 magnetization
augmentation part 9.6010699 magnetization
Broyden mixing:
rms(total) = 0.21969E+01 rms(broyden)= 0.21943E+01
rms(prec ) = 0.23374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
1.1615 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36654.06854316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52309044
PAW double counting = 23579.00684372 -22908.60054298
entropy T*S EENTRO = -0.01999670
eigenvalues EBANDS = -2673.80839245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.99444293 eV
energy without entropy = -451.97444623 energy(sigma->0) = -451.98777736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6608699E+01 (-0.9905900E+00)
number of electron 325.9999654 magnetization
augmentation part 9.1714544 magnetization
Broyden mixing:
rms(total) = 0.10914E+01 rms(broyden)= 0.10845E+01
rms(prec ) = 0.11168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
1.4211 0.9099 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36698.46905863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36161254
PAW double counting = 29095.63174260 -28426.16443643
entropy T*S EENTRO = -0.03225545
eigenvalues EBANDS = -2626.68644706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38574423 eV
energy without entropy = -445.35348879 energy(sigma->0) = -445.37499242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6473965E+00 (-0.4338159E+00)
number of electron 325.9999660 magnetization
augmentation part 9.1151729 magnetization
Broyden mixing:
rms(total) = 0.70896E+00 rms(broyden)= 0.70617E+00
rms(prec ) = 0.72664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
1.6799 0.3723 0.8236 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36725.57961630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.51305690
PAW double counting = 32439.91397799 -31770.69639060
entropy T*S EENTRO = -0.02654197
eigenvalues EBANDS = -2601.83593199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73834777 eV
energy without entropy = -444.71180581 energy(sigma->0) = -444.72950045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3317291E+00 (-0.9295966E-01)
number of electron 325.9999657 magnetization
augmentation part 9.1716524 magnetization
Broyden mixing:
rms(total) = 0.28993E+00 rms(broyden)= 0.28851E+00
rms(prec ) = 0.29962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.2354 1.0743 1.0743 0.3715 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36742.94539347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28490767
PAW double counting = 33908.76804850 -33239.53433758
entropy T*S EENTRO = -0.02114112
eigenvalues EBANDS = -2585.93180086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40661866 eV
energy without entropy = -444.38547754 energy(sigma->0) = -444.39957162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2503670E-01 (-0.2801597E-01)
number of electron 325.9999658 magnetization
augmentation part 9.1277151 magnetization
Broyden mixing:
rms(total) = 0.12036E+00 rms(broyden)= 0.12028E+00
rms(prec ) = 0.12608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.3266 1.5916 0.3721 0.8719 0.8719 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36758.99190707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04053874
PAW double counting = 35139.25568138 -34469.90856524
entropy T*S EENTRO = -0.01949443
eigenvalues EBANDS = -2571.73093355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38158196 eV
energy without entropy = -444.36208754 energy(sigma->0) = -444.37508382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3654402E-02 (-0.6220253E-02)
number of electron 325.9999658 magnetization
augmentation part 9.1517173 magnetization
Broyden mixing:
rms(total) = 0.51325E-01 rms(broyden)= 0.50721E-01
rms(prec ) = 0.58553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.0327 2.0327 0.3721 0.9902 0.9902 0.6818 0.6818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36760.19545692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22060894
PAW double counting = 35115.57847289 -34446.07985593
entropy T*S EENTRO = -0.02147220
eigenvalues EBANDS = -2570.85332255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37792756 eV
energy without entropy = -444.35645536 energy(sigma->0) = -444.37077016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4289842E-02 (-0.1944375E-02)
number of electron 325.9999659 magnetization
augmentation part 9.1122806 magnetization
Broyden mixing:
rms(total) = 0.79149E-01 rms(broyden)= 0.78546E-01
rms(prec ) = 0.84557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.3907 2.3907 0.9626 0.9626 0.3723 0.8184 0.6584 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36759.06069560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22514929
PAW double counting = 35007.26543528 -34337.74137888
entropy T*S EENTRO = -0.02298577
eigenvalues EBANDS = -2572.02083993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38221740 eV
energy without entropy = -444.35923164 energy(sigma->0) = -444.37455548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3082822E-03 (-0.1124973E-02)
number of electron 325.9999657 magnetization
augmentation part 9.1585896 magnetization
Broyden mixing:
rms(total) = 0.37789E-01 rms(broyden)= 0.37040E-01
rms(prec ) = 0.42118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.3880 2.3880 1.4090 0.9772 0.9772 0.8645 0.3725 0.6392 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36759.87600661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25778307
PAW double counting = 34913.49913365 -34243.91363391
entropy T*S EENTRO = -0.01974176
eigenvalues EBANDS = -2571.30254176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38190912 eV
energy without entropy = -444.36216736 energy(sigma->0) = -444.37532853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1839861E-02 (-0.1835958E-03)
number of electron 325.9999658 magnetization
augmentation part 9.1465050 magnetization
Broyden mixing:
rms(total) = 0.77045E-02 rms(broyden)= 0.74477E-02
rms(prec ) = 0.10721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.6884 2.0440 2.0440 0.9825 0.9825 0.9214 0.9214 0.3725 0.6412 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36760.74061887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33509254
PAW double counting = 34917.12949930 -34247.55404062
entropy T*S EENTRO = -0.01909004
eigenvalues EBANDS = -2570.50768948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38374898 eV
energy without entropy = -444.36465894 energy(sigma->0) = -444.37738563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2928353E-02 (-0.9982422E-04)
number of electron 325.9999658 magnetization
augmentation part 9.1425476 magnetization
Broyden mixing:
rms(total) = 0.48433E-02 rms(broyden)= 0.47769E-02
rms(prec ) = 0.71929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
3.0268 2.5112 1.9055 1.2000 1.0137 1.0137 0.9230 0.9230 0.3725 0.6409
0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36761.58939940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37955985
PAW double counting = 34927.88172729 -34258.31495410
entropy T*S EENTRO = -0.01924792
eigenvalues EBANDS = -2569.69746126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38667733 eV
energy without entropy = -444.36742942 energy(sigma->0) = -444.38026136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2789103E-02 (-0.5142780E-04)
number of electron 325.9999658 magnetization
augmentation part 9.1412782 magnetization
Broyden mixing:
rms(total) = 0.72184E-02 rms(broyden)= 0.71616E-02
rms(prec ) = 0.81399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
3.3800 2.3796 2.3796 1.2178 1.2178 1.0382 1.0382 0.8609 0.8609 0.3725
0.6388 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36761.76671577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37232453
PAW double counting = 34901.96225617 -34232.38934801
entropy T*S EENTRO = -0.01952948
eigenvalues EBANDS = -2569.52155209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38946644 eV
energy without entropy = -444.36993696 energy(sigma->0) = -444.38295661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2137918E-02 (-0.5810402E-04)
number of electron 325.9999658 magnetization
augmentation part 9.1463949 magnetization
Broyden mixing:
rms(total) = 0.36279E-02 rms(broyden)= 0.35793E-02
rms(prec ) = 0.42758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
3.6441 2.4447 2.4447 1.1971 1.1971 1.0371 1.0371 0.3725 0.9117 0.9117
0.8198 0.6405 0.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.10563579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37267293
PAW double counting = 34907.83966698 -34238.26746646
entropy T*S EENTRO = -0.01922929
eigenvalues EBANDS = -2569.18471092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39160435 eV
energy without entropy = -444.37237506 energy(sigma->0) = -444.38519459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7869141E-03 (-0.1055094E-04)
number of electron 325.9999658 magnetization
augmentation part 9.1439239 magnetization
Broyden mixing:
rms(total) = 0.32412E-02 rms(broyden)= 0.32182E-02
rms(prec ) = 0.36098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
4.5319 2.5123 2.5123 1.8512 1.1450 1.1450 0.3725 1.0608 1.0608 0.8730
0.8730 0.8708 0.6396 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.34087447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38342414
PAW double counting = 34917.19189928 -34247.62183123
entropy T*S EENTRO = -0.01941876
eigenvalues EBANDS = -2568.95868843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39239127 eV
energy without entropy = -444.37297251 energy(sigma->0) = -444.38591835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8529486E-03 (-0.1327096E-04)
number of electron 325.9999658 magnetization
augmentation part 9.1444344 magnetization
Broyden mixing:
rms(total) = 0.10999E-02 rms(broyden)= 0.10870E-02
rms(prec ) = 0.12868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
5.2322 2.8365 2.3907 2.0087 1.0499 1.0499 1.0670 1.0670 0.3725 0.9851
0.9851 0.8306 0.8306 0.6395 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.52239998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38252261
PAW double counting = 34921.18947157 -34251.61757011
entropy T*S EENTRO = -0.01930411
eigenvalues EBANDS = -2568.77906240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39324422 eV
energy without entropy = -444.37394011 energy(sigma->0) = -444.38680951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2178207E-03 (-0.1494983E-05)
number of electron 325.9999658 magnetization
augmentation part 9.1447059 magnetization
Broyden mixing:
rms(total) = 0.12909E-02 rms(broyden)= 0.12883E-02
rms(prec ) = 0.14373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
5.6359 2.9929 2.2400 2.2400 1.2369 1.2369 1.2195 1.1024 1.1024 0.3725
0.4698 0.8995 0.8995 0.8528 0.8528 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.54478931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37995005
PAW double counting = 34919.96565915 -34250.39377704
entropy T*S EENTRO = -0.01928885
eigenvalues EBANDS = -2568.75431423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39346204 eV
energy without entropy = -444.37417319 energy(sigma->0) = -444.38703242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1655954E-03 (-0.2017243E-05)
number of electron 325.9999658 magnetization
augmentation part 9.1449204 magnetization
Broyden mixing:
rms(total) = 0.10522E-02 rms(broyden)= 0.10519E-02
rms(prec ) = 0.11475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
6.3327 2.9804 2.2438 2.2438 1.2557 1.2557 1.1281 1.1281 0.3725 1.2685
0.4698 0.9486 0.9486 0.6396 0.9436 0.8690 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.53169371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37638638
PAW double counting = 34916.66252399 -34247.09039843
entropy T*S EENTRO = -0.01930644
eigenvalues EBANDS = -2568.76423763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39362763 eV
energy without entropy = -444.37432119 energy(sigma->0) = -444.38719215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5673551E-04 (-0.4180695E-06)
number of electron 325.9999658 magnetization
augmentation part 9.1446256 magnetization
Broyden mixing:
rms(total) = 0.36323E-03 rms(broyden)= 0.35466E-03
rms(prec ) = 0.40747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
6.8311 3.1157 2.4501 2.4501 1.6825 1.1930 1.1930 0.3725 1.0329 1.0329
1.1508 1.0160 1.0160 0.4698 0.6396 0.8762 0.8762 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.56679295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37763515
PAW double counting = 34917.12197678 -34247.55016251
entropy T*S EENTRO = -0.01933733
eigenvalues EBANDS = -2568.73010171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39368437 eV
energy without entropy = -444.37434704 energy(sigma->0) = -444.38723859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5192882E-04 (-0.4639975E-06)
number of electron 325.9999658 magnetization
augmentation part 9.1445070 magnetization
Broyden mixing:
rms(total) = 0.17848E-03 rms(broyden)= 0.17695E-03
rms(prec ) = 0.21697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
7.0678 3.2806 2.5630 2.1673 1.9258 1.1809 1.1809 1.0629 1.0629 0.3725
1.0296 1.0296 1.1448 0.4698 0.6396 0.9258 0.9258 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.60291133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37862551
PAW double counting = 34917.64012224 -34248.06830972
entropy T*S EENTRO = -0.01933858
eigenvalues EBANDS = -2568.69502262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39373630 eV
energy without entropy = -444.37439771 energy(sigma->0) = -444.38729010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1654615E-04 (-0.1058186E-06)
number of electron 325.9999658 magnetization
augmentation part 9.1445393 magnetization
Broyden mixing:
rms(total) = 0.13364E-03 rms(broyden)= 0.13312E-03
rms(prec ) = 0.16274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
7.3338 3.4968 2.7123 2.1919 2.1919 1.2280 1.2280 1.3237 1.3237 0.3725
1.0819 1.0819 0.4698 1.0029 1.0029 0.6396 0.8743 0.8743 0.8746 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.61202748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37877179
PAW double counting = 34917.99213215 -34248.42036663
entropy T*S EENTRO = -0.01933194
eigenvalues EBANDS = -2568.68602893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39375284 eV
energy without entropy = -444.37442090 energy(sigma->0) = -444.38730886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2183285E-04 (-0.1213845E-06)
number of electron 325.9999658 magnetization
augmentation part 9.1444936 magnetization
Broyden mixing:
rms(total) = 0.94597E-04 rms(broyden)= 0.94480E-04
rms(prec ) = 0.11109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
7.4385 3.8360 2.8704 2.4012 1.9390 1.1817 1.1817 1.4071 1.4071 1.0939
1.0939 0.3725 1.0497 1.0497 0.4698 0.6396 1.0226 0.8703 0.8703 0.8483
0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.62005634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37881661
PAW double counting = 34917.90622352 -34248.33452881
entropy T*S EENTRO = -0.01933465
eigenvalues EBANDS = -2568.67799320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39377468 eV
energy without entropy = -444.37444003 energy(sigma->0) = -444.38732979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8686296E-05 (-0.4007984E-07)
number of electron 325.9999658 magnetization
augmentation part 9.1444936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.09122399
-Hartree energ DENC = -36762.61989111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37856300
PAW double counting = 34917.73778187 -34248.16595014
entropy T*S EENTRO = -0.01933618
eigenvalues EBANDS = -2568.67804900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39378336 eV
energy without entropy = -444.37444718 energy(sigma->0) = -444.38733797
--------------------------------------------------------------------------------------------------------
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 -89.5874 2 -89.6285 3 -89.5855 4 -89.5990 5 -89.7212
6 -89.7379 7 -89.4592 8 -89.9327 9 -89.4593 10 -89.9255
11 -90.5539 12 -89.5612 13 -89.6035 14 -89.5679 15 -89.6422
16 -89.7191 17 -89.7204 18 -89.5697 19 -89.9251 20 -89.5776
21 -89.9336 22 -89.5824 23 -89.6361 24 -89.5852 25 -89.6000
26 -89.8638 27 -89.7115 28 -89.4350 29 -89.9330 30 -89.4548
31 -89.9243 32 -89.5652 33 -89.6024 34 -89.5648 35 -89.6412
36 -89.6657 37 -89.8395 38 -89.5918 39 -89.9209 40 -89.6010
41 -89.9305 42 -90.4962 43 -76.5691 44 -76.5916 45 -76.7266
46 -76.7325 47 -76.5129 48 -76.3602 49 -76.7297 50 -76.7290
51 -76.2973 52 -76.5325 53 -76.7248 54 -76.7300 55 -76.5679
56 -76.5223 57 -76.7323 58 -76.7239 59 -39.8026 60 -40.0360
61 -40.0671 62 -39.7430 63 -40.2071 64 -40.0651 65 -40.0367
66 -40.1489 67 -39.7104 68 -40.0404 69 -40.0652 70 -39.7356
71 -40.0646 72 -40.0331 73 -38.5644 74 -68.4297 75 -80.8112
76 -80.5359 77 -80.5621 78 -81.0335 79 -79.9545 80 -79.6737
E-fermi : -0.5571 XC(G=0): -5.5576 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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203 3.4497 -0.00000
204 3.4541 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2984 2.00000
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3 -24.5910 2.00000
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25 -11.5802 2.00000
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29 -10.6935 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28002.97043-33466.40795 27508.46318 97.02293 -107.70235 -146.69491
Hartree 32437.90107-27197.01609 31521.76243 84.67593 -106.68906 -93.68299
E(xc) -1327.92868 -1329.50725 -1327.32933 0.09245 0.00848 -0.21130
Local -64691.40424 56385.31107-63256.64814 -194.57554 218.32864 217.16026
n-local 896.99102 907.66412 909.60762 -2.50446 1.41242 0.38973
augment -25.87651 -17.45333 -26.42189 1.24320 -0.77613 5.15523
Kinetic 4559.60571 4555.17538 4506.17548 13.87472 -5.29894 16.65824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1845368 -17.6773906 -19.8339992 -0.1707858 -0.7169383 -1.2257408
in kB -2.4258438 -13.4658795 -15.1086916 -0.1300973 -0.5461329 -0.9337169
external PRESSURE = -10.3334716 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.196E+03 -.744E+03 0.530E+02 -.237E+03 0.756E+03 -.477E+02 0.402E+02 -.120E+02 -.527E+01 -.284E-03 0.291E-03 0.368E-03
0.156E+03 -.751E+03 -.201E+03 -.165E+03 0.759E+03 0.212E+03 0.921E+01 -.866E+01 -.115E+02 0.832E-03 0.438E-03 -.508E-03
-.188E+03 -.685E+03 0.251E+03 0.198E+03 0.686E+03 -.264E+03 -.102E+02 -.228E+00 0.128E+02 -.748E-03 0.628E-03 0.131E-02
-----------------------------------------------------------------------------------------------
-.706E+02 0.260E+01 0.554E+01 0.000E+00 0.568E-12 0.114E-12 0.706E+02 -.258E+01 -.555E+01 0.393E-03 0.306E-02 0.966E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77645 0.68500 -0.000648 0.001628 0.010671
6.50200 9.75667 4.82084 -0.008952 -0.015612 0.001995
0.75293 7.77430 2.09394 -0.004763 -0.003093 -0.007628
0.75287 9.70571 3.44770 -0.014686 -0.028637 0.001018
6.55108 13.69779 4.72400 -0.020523 -0.056651 -0.047465
0.78670 13.60347 3.33451 0.031256 0.014546 0.052532
6.52024 11.61259 0.70154 -0.022376 -0.016145 -0.011022
6.47428 5.80378 4.79116 -0.002220 0.001804 -0.003247
0.75991 11.60631 2.09109 0.026630 -0.021910 0.025087
0.72632 5.78524 3.40510 -0.001289 0.010336 -0.003760
2.57632 16.61626 5.69778 0.007283 0.006166 -0.169087
6.50333 7.79050 6.11826 0.001793 0.001241 -0.006001
6.50891 9.71627 10.17617 0.001336 -0.042362 -0.004025
0.75702 7.80052 7.51584 -0.003989 -0.015238 -0.008627
0.76014 9.77710 8.80169 0.007002 -0.020818 0.004303
6.52291 13.60757 10.28766 0.023845 -0.015939 -0.018671
0.77434 13.70834 8.92829 -0.007925 -0.191644 0.082854
6.51412 11.75075 6.10046 -0.007147 -0.010018 0.009085
6.47424 5.78406 10.21492 0.005434 0.016846 0.006411
0.75710 11.76984 7.51277 -0.004411 0.035856 0.027867
0.72795 5.80579 8.83150 0.000166 0.004979 0.001439
2.66759 7.77300 0.68530 0.007382 0.004239 0.006946
2.67093 9.75063 4.81575 0.005015 -0.006952 -0.014917
4.58422 7.77467 2.09254 0.003674 0.008459 -0.001303
4.58835 9.70943 3.44421 0.018443 -0.026443 -0.013997
2.71543 13.64203 4.68744 0.008243 -0.000242 0.012486
4.64805 13.61281 3.33575 -0.043768 0.024838 0.041717
2.67933 11.59733 0.72513 0.011894 0.003947 -0.034827
2.64244 5.80188 4.79031 0.005614 -0.002850 -0.004871
4.61009 11.61214 2.08473 -0.024584 0.011212 0.051098
4.55796 5.78597 3.40485 0.007934 0.015146 -0.005740
2.67096 7.78909 6.11481 -0.000403 -0.023790 0.009866
2.67345 9.71231 10.17941 0.000880 -0.018895 0.010746
4.58609 7.79238 7.51401 0.006485 -0.014414 -0.005230
4.59116 9.76108 8.80559 -0.001861 -0.009146 0.013460
2.67597 13.58480 10.31259 -0.002636 -0.009475 -0.024347
4.58631 13.63300 8.94824 -0.031971 0.017544 -0.012442
2.67216 11.73058 6.10885 0.009605 0.040933 -0.009428
2.64265 5.78257 10.21613 -0.000302 0.008911 0.007125
4.59460 11.73862 7.50228 0.008300 0.023386 0.019211
4.55789 5.80287 8.83145 0.003025 -0.005820 0.004837
4.58999 16.65627 8.05673 0.113216 -0.096328 0.151151
2.72264 14.99780 5.63709 0.078052 0.006423 -0.033880
0.85192 14.93449 2.30286 -0.004283 -0.007223 -0.001518
2.55971 4.50392 5.86628 -0.000654 -0.006517 0.008862
0.64215 4.47652 2.34139 0.002745 0.000586 -0.002807
2.77372 14.91086 0.50612 0.018622 0.003361 0.021174
0.91784 15.13877 8.11711 -0.230130 0.320901 -0.100751
2.55883 4.47611 0.44478 0.000396 -0.006964 0.003586
0.64440 4.51526 7.74621 -0.000122 -0.001230 -0.005308
6.50064 15.05888 5.66343 -0.024493 0.026826 0.011347
4.70482 14.93448 2.29422 0.002101 -0.025998 0.002339
6.39025 4.50697 5.86867 0.002224 -0.002357 0.006198
4.47500 4.47713 2.34115 0.002723 0.000615 -0.001589
6.60228 14.93778 0.48084 0.006405 -0.003249 -0.000553
4.54774 15.02925 8.06812 -0.039906 0.067582 -0.032401
6.39074 4.47758 0.44401 0.002897 0.003847 0.000378
4.47502 4.51156 7.74758 0.000369 -0.009576 -0.006040
0.08833 15.02556 1.64809 -0.009878 0.015951 -0.001477
7.15070 4.42453 6.52109 0.002142 -0.000340 0.000243
1.40032 4.38905 1.68858 0.000943 0.002311 0.003206
2.00791 15.03261 1.15221 -0.002588 -0.013677 -0.007368
0.15529 15.74931 8.00817 0.160613 -0.165329 0.032988
7.14872 4.39115 1.09740 -0.001389 0.002122 -0.003529
1.40535 4.42838 7.09485 0.001383 0.002847 0.002500
7.20646 15.73758 5.61541 -0.012954 0.005097 -0.010052
3.92956 15.02937 1.65208 0.005683 0.007162 0.007730
3.31976 4.41982 6.51871 0.002057 0.002610 0.000716
5.23300 4.39107 1.68794 -0.001038 0.000649 0.003078
5.83665 15.03816 1.13412 -0.010017 0.013856 0.010114
3.31687 4.39011 1.09799 0.000554 0.000899 -0.001919
5.23594 4.42760 7.09575 0.001159 -0.000287 0.001418
3.45753 18.33342 6.96310 0.009654 -0.076739 -0.019674
3.51563 17.28920 6.92399 -0.105719 0.137684 -0.004320
6.13126 17.06182 7.79956 -0.037900 -0.004720 0.021554
2.89181 17.23655 4.25749 0.047561 -0.076524 0.104804
4.29528 17.21808 9.52714 0.004442 -0.039274 -0.129603
0.99415 16.91891 5.86651 -0.018172 0.066459 0.018386
3.40007 20.06468 7.05842 0.011169 0.025785 -0.017495
4.41248 19.86943 5.78998 0.025349 0.126836 -0.025605
-----------------------------------------------------------------------------------
total drift: 0.033095 0.031128 -0.005376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3937833625 eV
energy without entropy= -444.3744471838 energy(sigma->0) = -444.38733797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.056 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.927 0.165 1.796
6 0.709 0.930 0.151 1.790
7 0.725 0.943 0.060 1.728
8 0.706 0.915 0.148 1.769
9 0.725 0.944 0.060 1.729
10 0.706 0.917 0.148 1.771
11 0.628 0.953 0.482 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.152 1.791
17 0.705 0.927 0.166 1.797
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.918 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.705 0.917 0.164 1.786
27 0.710 0.926 0.151 1.786
28 0.725 0.944 0.060 1.729
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.920 0.167 1.791
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.149 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.771
42 0.627 0.954 0.484 2.066
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.934 0.009 4.191
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 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 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 0.146 0.006 0.000 0.152
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 0.143 0.004 0.000 0.148
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.748 0.006 5.228
77 1.474 3.749 0.006 5.228
78 1.471 3.757 0.005 5.233
79 1.503 3.558 0.004 5.064
80 1.505 3.545 0.004 5.053
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 740.084
User time (sec): 738.308
System time (sec): 1.776
Elapsed time (sec): 740.221
Maximum memory used (kb): 1574380.
Average memory used (kb): N/A
Minor page faults: 165475
Major page faults: 0
Voluntary context switches: 8337