./iterations/neb0_image05_iter68_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 23:24:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 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 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.191- 4 2.34 6 2.35 7 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.656 0.516- 76 1.59 43 1.59 78 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 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.853 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.41
18 0.850 0.463 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.41
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 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.069- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 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 2.37
36 0.355 0.536 0.953- 47 1.69 37 2.34 17 2.34 28 2.35
37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 20 2.36 40 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.60 74 1.76
43 0.345 0.593 0.514- 11 1.59 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.69
48 0.132 0.599 0.756- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 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 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.01
66 0.935 0.621 0.514- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.412 0.758 0.670- 79 0.95
74 0.490 0.686 0.611- 80 1.45 11 1.76 42 1.76
75 0.804 0.676 0.718- 42 1.60
76 0.352 0.680 0.382- 11 1.59
77 0.536 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.61
79 0.408 0.794 0.687- 73 0.95
80 0.620 0.710 0.532- 74 1.45
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)
0.848845120 0.307663180 0.063570200
0.849243450 0.385160930 0.444253980
0.098804890 0.307412050 0.192723890
0.098305140 0.383680820 0.318141140
0.854718010 0.539742820 0.436515400
0.101050960 0.536570930 0.307382690
0.850167000 0.459491500 0.062613930
0.845214800 0.229669060 0.441986230
0.097726650 0.458455810 0.190573740
0.095074470 0.228983010 0.314253260
0.331577180 0.655813650 0.516120720
0.849359910 0.307901480 0.565231530
0.849679250 0.384101370 0.938016790
0.099435880 0.308780110 0.693388760
0.099448530 0.386709180 0.812796230
0.852648640 0.538555250 0.947128360
0.106402120 0.541033520 0.826937310
0.850181530 0.463436910 0.564285670
0.845208530 0.228985120 0.942391120
0.098821590 0.465207990 0.693401840
0.095451270 0.230000120 0.814979430
0.348855460 0.307432570 0.063588980
0.349033610 0.385035800 0.442994360
0.598858890 0.307738950 0.193020890
0.600065010 0.384055790 0.318473940
0.352460540 0.536712180 0.430367350
0.606812010 0.537394340 0.308887340
0.351446040 0.457858740 0.068502860
0.345043970 0.229670400 0.441827510
0.603546450 0.458846430 0.191353900
0.595117440 0.229154040 0.314327720
0.348732620 0.307908690 0.564521100
0.349076290 0.383885600 0.938598560
0.598683560 0.308341780 0.692735790
0.599296360 0.386057890 0.813226520
0.354507010 0.536271690 0.952913260
0.600408760 0.538931610 0.824521500
0.348351630 0.462578980 0.565296430
0.345207930 0.228883830 0.942575930
0.599650230 0.464065180 0.691803250
0.595051260 0.229713320 0.814950720
0.606045050 0.658590960 0.736465230
0.344958020 0.593045300 0.513635800
0.110131990 0.589919890 0.213368610
0.334505600 0.178251980 0.540896400
0.084268980 0.177179990 0.216188940
0.364286330 0.589226430 0.047598970
0.131809570 0.599121490 0.756132740
0.334409700 0.177194160 0.040904350
0.084668310 0.178971560 0.714768380
0.851102180 0.593266750 0.528006610
0.612652720 0.590430260 0.214280510
0.834450940 0.178257910 0.541123290
0.584505800 0.177366280 0.216193270
0.859870860 0.590834710 0.043839850
0.590995230 0.595619570 0.742052140
0.834378910 0.177270160 0.040709270
0.584541800 0.178628910 0.714906480
0.011766410 0.593400690 0.152097780
0.933421610 0.175159880 0.601528720
0.183002440 0.173771690 0.155810230
0.263271330 0.593741380 0.106183140
0.029880800 0.619615310 0.733234660
0.933094440 0.173862200 0.101117080
0.183763320 0.175533520 0.654543460
0.935120690 0.621122920 0.514186200
0.512991880 0.593423230 0.153347090
0.433533980 0.174976960 0.601159460
0.683219170 0.174025310 0.155782090
0.761210760 0.593937830 0.105152870
0.433137470 0.173897500 0.101329540
0.683625700 0.175337160 0.654616960
0.411873510 0.757555620 0.670470720
0.489616050 0.685816400 0.611210630
0.804480310 0.676016510 0.717880980
0.351732950 0.680444030 0.382121870
0.535802810 0.686124980 0.858847800
0.138904040 0.671453180 0.561832100
0.407666850 0.794195460 0.687057090
0.619774040 0.709953630 0.532489840
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)
0.84884512 0.30766318 0.06357020
0.84924345 0.38516093 0.44425398
0.09880489 0.30741205 0.19272389
0.09830514 0.38368082 0.31814114
0.85471801 0.53974282 0.43651540
0.10105096 0.53657093 0.30738269
0.85016700 0.45949150 0.06261393
0.84521480 0.22966906 0.44198623
0.09772665 0.45845581 0.19057374
0.09507447 0.22898301 0.31425326
0.33157718 0.65581365 0.51612072
0.84935991 0.30790148 0.56523153
0.84967925 0.38410137 0.93801679
0.09943588 0.30878011 0.69338876
0.09944853 0.38670918 0.81279623
0.85264864 0.53855525 0.94712836
0.10640212 0.54103352 0.82693731
0.85018153 0.46343691 0.56428567
0.84520853 0.22898512 0.94239112
0.09882159 0.46520799 0.69340184
0.09545127 0.23000012 0.81497943
0.34885546 0.30743257 0.06358898
0.34903361 0.38503580 0.44299436
0.59885889 0.30773895 0.19302089
0.60006501 0.38405579 0.31847394
0.35246054 0.53671218 0.43036735
0.60681201 0.53739434 0.30888734
0.35144604 0.45785874 0.06850286
0.34504397 0.22967040 0.44182751
0.60354645 0.45884643 0.19135390
0.59511744 0.22915404 0.31432772
0.34873262 0.30790869 0.56452110
0.34907629 0.38388560 0.93859856
0.59868356 0.30834178 0.69273579
0.59929636 0.38605789 0.81322652
0.35450701 0.53627169 0.95291326
0.60040876 0.53893161 0.82452150
0.34835163 0.46257898 0.56529643
0.34520793 0.22888383 0.94257593
0.59965023 0.46406518 0.69180325
0.59505126 0.22971332 0.81495072
0.60604505 0.65859096 0.73646523
0.34495802 0.59304530 0.51363580
0.11013199 0.58991989 0.21336861
0.33450560 0.17825198 0.54089640
0.08426898 0.17717999 0.21618894
0.36428633 0.58922643 0.04759897
0.13180957 0.59912149 0.75613274
0.33440970 0.17719416 0.04090435
0.08466831 0.17897156 0.71476838
0.85110218 0.59326675 0.52800661
0.61265272 0.59043026 0.21428051
0.83445094 0.17825791 0.54112329
0.58450580 0.17736628 0.21619327
0.85987086 0.59083471 0.04383985
0.59099523 0.59561957 0.74205214
0.83437891 0.17727016 0.04070927
0.58454180 0.17862891 0.71490648
0.01176641 0.59340069 0.15209778
0.93342161 0.17515988 0.60152872
0.18300244 0.17377169 0.15581023
0.26327133 0.59374138 0.10618314
0.02988080 0.61961531 0.73323466
0.93309444 0.17386220 0.10111708
0.18376332 0.17553352 0.65454346
0.93512069 0.62112292 0.51418620
0.51299188 0.59342323 0.15334709
0.43353398 0.17497696 0.60115946
0.68321917 0.17402531 0.15578209
0.76121076 0.59393783 0.10515287
0.43313747 0.17389750 0.10132954
0.68362570 0.17533716 0.65461696
0.41187351 0.75755562 0.67047072
0.48961605 0.68581640 0.61121063
0.80448031 0.67601651 0.71788098
0.35173295 0.68044403 0.38212187
0.53580281 0.68612498 0.85884780
0.13890404 0.67145318 0.56183210
0.40766685 0.79419546 0.68705709
0.61977404 0.70995363 0.53248984
position of ions in cartesian coordinates (Angst):
6.50478504 7.79193923 0.68892679
6.50783748 9.75466275 4.81449589
0.75715175 7.78557906 2.08859890
0.75332212 9.71717718 3.44777825
6.54978958 13.66963461 4.73063088
0.77436361 13.58930269 3.33118613
6.51491474 11.63717363 0.67856344
6.47696553 5.81664455 4.78991969
0.74888909 11.61094354 2.06529717
0.72856517 5.79926951 3.40564428
2.54090909 16.60926766 5.59333443
6.50872993 7.79797446 6.12556105
6.51117706 9.72782812 10.16553184
0.76198709 7.82022682 7.51443427
0.76208403 9.79387403 8.80848407
6.53393179 13.63955797 10.26427629
0.81537009 13.70232313 8.96173463
6.51502608 11.73709587 6.11531052
6.47691749 5.79932295 10.21293759
0.75727973 11.78195060 7.51457602
0.73145263 5.82502904 8.83214398
2.67331428 7.78609875 0.68913031
2.67467946 9.75149368 4.80084506
4.58911556 7.79385820 2.09181757
4.59835818 9.72667375 3.45138489
2.70094036 13.59288001 4.66400287
4.65006111 13.61015653 3.34749241
2.69316615 11.59582202 0.74238330
2.64410645 5.81667848 4.78819960
4.62503680 11.62083646 2.07375197
4.56044445 5.80360105 3.40645123
2.67237294 7.79815706 6.11786194
2.67500652 9.72236348 10.17183663
4.58777199 7.80912559 7.50735787
4.59246794 9.77737933 8.81314724
2.71662267 13.58172408 10.32696876
4.60099237 13.64908974 8.93555387
2.66945338 11.71536776 6.12626439
2.64536289 5.79675766 10.21494042
4.59517968 11.75300756 7.49725169
4.55993731 5.81776548 8.83183284
4.64418382 16.67960637 7.98126518
2.64344780 15.01958388 5.56640471
0.84395245 14.94042912 2.31233110
2.56334986 4.51444530 5.86183492
0.64576162 4.48729586 2.34289575
2.79156258 14.92286641 0.51584241
1.01006992 15.17347068 8.19440710
2.56261497 4.48765473 0.44329108
0.64882173 4.53266952 7.74613077
6.52208112 15.02519236 5.72214491
4.69481906 14.95335485 2.32221360
6.39448100 4.51459548 5.86429379
4.47912640 4.49201388 2.34294268
6.58927639 14.96359803 0.47510385
4.52885555 15.08478035 8.04181197
6.39392903 4.48957953 0.44117694
4.47940227 4.52399150 7.74762740
0.09016718 15.02858456 1.64832319
7.15290314 4.43613415 6.51892314
1.40236600 4.40097658 1.68855597
2.01747453 15.03721294 1.15073430
0.22897956 15.69250126 7.94625465
7.15039600 4.40326885 1.09583209
1.40819670 4.44559703 7.09345766
7.16592336 15.73068330 5.57236954
3.93110808 15.02915541 1.66186228
3.32221424 4.43150148 6.51492137
5.23557682 4.40739981 1.68825101
5.83323417 15.04218827 1.13956899
3.31917575 4.40416286 1.09813457
5.23869210 4.44062398 7.09425420
3.15622789 19.18600514 7.26606552
3.75197675 17.36912331 6.62384851
6.16481306 17.12092934 7.77986283
2.69536477 17.23306159 4.14115406
4.10591051 17.37693847 9.30755691
1.06443555 17.00535753 6.08872054
3.12399184 20.11395306 7.44581632
4.74939045 17.98042762 5.77073084
--------------------------------------------------------------------------------------------------------
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 810198. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9183. 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 2339
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092825E+04 (-0.1161477E+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 = 23169.66910675
-Hartree energ DENC = -37343.79607830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37530138
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01281107
eigenvalues EBANDS = -543.49815882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.82471282 eV
energy without entropy = 2092.83752389 energy(sigma->0) = 2092.82898318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2232511E+04 (-0.2141966E+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 = 23169.66910675
-Hartree energ DENC = -37343.79607830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37530138
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00408725
eigenvalues EBANDS = -2776.02557070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.68580073 eV
energy without entropy = -139.68988798 energy(sigma->0) = -139.68716315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3227243E+03 (-0.3194295E+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 = 23169.66910675
-Hartree energ DENC = -37343.79607830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37530138
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320410
eigenvalues EBANDS = -3098.74893943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.41005261 eV
energy without entropy = -462.41325671 energy(sigma->0) = -462.41112064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1263193E+02 (-0.1256976E+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 = 23169.66910675
-Hartree energ DENC = -37343.79607830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37530138
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347819
eigenvalues EBANDS = -3111.38114195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.04198104 eV
energy without entropy = -475.04545923 energy(sigma->0) = -475.04314044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4845146E+00 (-0.4839568E+00)
number of electron 325.9999923 magnetization
augmentation part 11.8412802 magnetization
Broyden mixing:
rms(total) = 0.42226E+01 rms(broyden)= 0.42185E+01
rms(prec ) = 0.43769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37343.79607830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37530138
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349079
eigenvalues EBANDS = -3111.86566913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.52649562 eV
energy without entropy = -475.52998641 energy(sigma->0) = -475.52765922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2940907E+02 (-0.1262692E+02)
number of electron 325.9999925 magnetization
augmentation part 9.5062374 magnetization
Broyden mixing:
rms(total) = 0.24903E+01 rms(broyden)= 0.24894E+01
rms(prec ) = 0.25168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37738.90457984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32111495
PAW double counting = 19923.08670144 -19253.66885746
entropy T*S EENTRO = 0.00397186
eigenvalues EBANDS = -2706.50675791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11742599 eV
energy without entropy = -446.12139786 energy(sigma->0) = -446.11874995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1559421E+00 (-0.1578040E+01)
number of electron 325.9999926 magnetization
augmentation part 8.9478938 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01
rms(prec ) = 0.10767E+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 = 23169.66910675
-Hartree energ DENC = -37808.09470200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20143510
PAW double counting = 28320.08188288 -27650.74882871
entropy T*S EENTRO = 0.00336548
eigenvalues EBANDS = -2643.26750183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27336812 eV
energy without entropy = -446.27673360 energy(sigma->0) = -446.27448995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4999747E+00 (-0.1809880E+00)
number of electron 325.9999926 magnetization
augmentation part 9.1652474 magnetization
Broyden mixing:
rms(total) = 0.45002E+00 rms(broyden)= 0.44998E+00
rms(prec ) = 0.46330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
1.0403 1.0403 2.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37824.06286119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16518355
PAW double counting = 31688.66210325 -31019.11435891
entropy T*S EENTRO = 0.00321199
eigenvalues EBANDS = -2628.97765309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77339345 eV
energy without entropy = -445.77660543 energy(sigma->0) = -445.77446411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4474161E-01 (-0.5191133E-01)
number of electron 325.9999926 magnetization
augmentation part 9.2227636 magnetization
Broyden mixing:
rms(total) = 0.85693E-01 rms(broyden)= 0.85664E-01
rms(prec ) = 0.90802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5004 1.0967 1.0967 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37871.92851330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31480537
PAW double counting = 34738.70242046 -34069.36780257
entropy T*S EENTRO = 0.00323845
eigenvalues EBANDS = -2585.00378120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72865183 eV
energy without entropy = -445.73189028 energy(sigma->0) = -445.72973132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8823105E-02 (-0.1283826E-01)
number of electron 325.9999926 magnetization
augmentation part 9.1801922 magnetization
Broyden mixing:
rms(total) = 0.49883E-01 rms(broyden)= 0.49838E-01
rms(prec ) = 0.53345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.3826 1.7584 1.0048 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37883.27743157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07525986
PAW double counting = 35127.01742936 -34457.62882090
entropy T*S EENTRO = 0.00323024
eigenvalues EBANDS = -2574.47812289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73747494 eV
energy without entropy = -445.74070518 energy(sigma->0) = -445.73855168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3886948E-02 (-0.1997932E-02)
number of electron 325.9999926 magnetization
augmentation part 9.1947121 magnetization
Broyden mixing:
rms(total) = 0.17951E-01 rms(broyden)= 0.17937E-01
rms(prec ) = 0.21415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.5516 1.9887 1.1519 0.9864 1.0547 1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37882.36218256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93480027
PAW double counting = 34968.00540023 -34298.49683874
entropy T*S EENTRO = 0.00321468
eigenvalues EBANDS = -2575.37673673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74136188 eV
energy without entropy = -445.74457657 energy(sigma->0) = -445.74243345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2399159E-02 (-0.6012232E-03)
number of electron 325.9999926 magnetization
augmentation part 9.1970557 magnetization
Broyden mixing:
rms(total) = 0.10983E-01 rms(broyden)= 0.10979E-01
rms(prec ) = 0.13887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.7555 2.4374 0.9494 1.1095 1.1095 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37885.60870181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12135003
PAW double counting = 34976.99299284 -34307.48262628
entropy T*S EENTRO = 0.00321319
eigenvalues EBANDS = -2572.32096997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74376104 eV
energy without entropy = -445.74697423 energy(sigma->0) = -445.74483211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2124082E-02 (-0.2854280E-03)
number of electron 325.9999926 magnetization
augmentation part 9.1910663 magnetization
Broyden mixing:
rms(total) = 0.64007E-02 rms(broyden)= 0.63946E-02
rms(prec ) = 0.86136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
2.6817 2.2668 1.1250 1.0290 1.1233 1.1233 1.0152 1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37887.68136681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21500135
PAW double counting = 34961.21396665 -34291.69602894
entropy T*S EENTRO = 0.00320898
eigenvalues EBANDS = -2570.35164732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74588513 eV
energy without entropy = -445.74909411 energy(sigma->0) = -445.74695479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8951168E-03 (-0.4693119E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1934416 magnetization
Broyden mixing:
rms(total) = 0.44429E-02 rms(broyden)= 0.44411E-02
rms(prec ) = 0.67529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.8433 2.3032 1.5380 1.1173 1.1173 1.0039 1.0039 0.9776 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37887.64202089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20936361
PAW double counting = 34954.24580644 -34284.73083251
entropy T*S EENTRO = 0.00320915
eigenvalues EBANDS = -2570.38328700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74678024 eV
energy without entropy = -445.74998939 energy(sigma->0) = -445.74784996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2045075E-02 (-0.4130891E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1928090 magnetization
Broyden mixing:
rms(total) = 0.29603E-02 rms(broyden)= 0.29587E-02
rms(prec ) = 0.45333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
3.3236 2.3391 2.3391 1.0227 1.0227 1.0798 1.0798 1.1153 0.8638 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.46943816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24430074
PAW double counting = 34942.42604032 -34272.91989119
entropy T*S EENTRO = 0.00320846
eigenvalues EBANDS = -2569.58402643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74882532 eV
energy without entropy = -445.75203377 energy(sigma->0) = -445.74989480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1994854E-02 (-0.3319807E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1939288 magnetization
Broyden mixing:
rms(total) = 0.24825E-02 rms(broyden)= 0.24812E-02
rms(prec ) = 0.31936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
3.8230 2.5533 2.3463 0.9940 0.9940 1.0418 1.0418 1.0795 1.0128 1.0128
0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.73694458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24843150
PAW double counting = 34933.55848169 -34264.05443825
entropy T*S EENTRO = 0.00320761
eigenvalues EBANDS = -2569.32053909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75082017 eV
energy without entropy = -445.75402778 energy(sigma->0) = -445.75188937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1031995E-02 (-0.2140860E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1954845 magnetization
Broyden mixing:
rms(total) = 0.20016E-02 rms(broyden)= 0.20005E-02
rms(prec ) = 0.23693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
4.2352 2.6019 2.2884 1.2217 1.2217 1.0596 1.0596 1.1409 0.9640 0.9640
0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.63851942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24259614
PAW double counting = 34936.19487022 -34266.68816169
entropy T*S EENTRO = 0.00320754
eigenvalues EBANDS = -2569.41682591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75185217 eV
energy without entropy = -445.75505970 energy(sigma->0) = -445.75292134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4959099E-03 (-0.8625751E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1950178 magnetization
Broyden mixing:
rms(total) = 0.15188E-02 rms(broyden)= 0.15176E-02
rms(prec ) = 0.17581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
5.1934 2.7681 2.3297 1.9559 1.0239 1.0239 0.9929 0.9929 1.1229 0.9326
0.9326 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.58151767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24393410
PAW double counting = 34944.77937835 -34275.27185210
entropy T*S EENTRO = 0.00320742
eigenvalues EBANDS = -2569.47647912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75234808 eV
energy without entropy = -445.75555549 energy(sigma->0) = -445.75341721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3211391E-03 (-0.4140771E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1949003 magnetization
Broyden mixing:
rms(total) = 0.81827E-03 rms(broyden)= 0.81780E-03
rms(prec ) = 0.96180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
6.1819 3.0157 2.3622 2.3622 1.0890 1.0890 1.0503 1.0503 0.9456 0.9456
1.0221 1.0221 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.43834240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24132217
PAW double counting = 34949.45395131 -34279.94664711
entropy T*S EENTRO = 0.00320771
eigenvalues EBANDS = -2569.61714186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75266922 eV
energy without entropy = -445.75587693 energy(sigma->0) = -445.75373845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1185789E-03 (-0.3879551E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1945887 magnetization
Broyden mixing:
rms(total) = 0.81535E-03 rms(broyden)= 0.81452E-03
rms(prec ) = 0.88749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
6.3152 3.0347 2.3634 2.3634 0.9937 0.9937 1.0002 1.0002 1.0792 1.0792
1.0032 1.0032 0.9231 0.9231 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.32237034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23987795
PAW double counting = 34950.92731377 -34281.42015682
entropy T*S EENTRO = 0.00320784
eigenvalues EBANDS = -2569.73164115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75278779 eV
energy without entropy = -445.75599563 energy(sigma->0) = -445.75385707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3040756E-04 (-0.6559329E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1945240 magnetization
Broyden mixing:
rms(total) = 0.50047E-03 rms(broyden)= 0.50033E-03
rms(prec ) = 0.56449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
6.8712 3.0618 2.3636 2.3636 1.0384 1.0384 1.3476 1.3476 0.9717 0.9717
1.0090 1.0090 0.9752 0.9169 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.27027989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23921666
PAW double counting = 34950.36304028 -34280.85531032
entropy T*S EENTRO = 0.00320783
eigenvalues EBANDS = -2569.78367372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75281820 eV
energy without entropy = -445.75602603 energy(sigma->0) = -445.75388748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4385123E-04 (-0.7633865E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1945625 magnetization
Broyden mixing:
rms(total) = 0.33201E-03 rms(broyden)= 0.33175E-03
rms(prec ) = 0.38260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
7.1838 3.0635 2.3639 2.3639 1.9153 1.0051 1.0051 1.0259 1.0259 1.0436
1.0436 1.0922 1.0922 0.9677 0.9677 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.19408814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23865465
PAW double counting = 34948.65295427 -34279.14477945
entropy T*S EENTRO = 0.00320782
eigenvalues EBANDS = -2569.85979215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75286205 eV
energy without entropy = -445.75606987 energy(sigma->0) = -445.75393132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2989209E-04 (-0.2170446E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1945223 magnetization
Broyden mixing:
rms(total) = 0.31266E-03 rms(broyden)= 0.31260E-03
rms(prec ) = 0.34592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
7.5113 3.4374 2.6639 2.2637 2.2637 1.0452 1.0452 1.1692 1.1692 1.0404
1.0404 0.9449 0.9449 1.1370 0.9646 0.9646 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.13427245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23893500
PAW double counting = 34947.72927258 -34278.22145085
entropy T*S EENTRO = 0.00320780
eigenvalues EBANDS = -2569.91956498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75289194 eV
energy without entropy = -445.75609974 energy(sigma->0) = -445.75396121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1945631E-04 (-0.2238387E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1945155 magnetization
Broyden mixing:
rms(total) = 0.12174E-03 rms(broyden)= 0.12162E-03
rms(prec ) = 0.14286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
7.7408 3.7345 2.8351 2.2923 2.2923 1.0595 1.0595 1.1393 1.1393 0.9665
0.9665 1.0200 1.0200 1.0864 1.0864 1.0346 0.9047 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.06796939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23834876
PAW double counting = 34947.19437139 -34277.68684114
entropy T*S EENTRO = 0.00320777
eigenvalues EBANDS = -2569.98500974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75291140 eV
energy without entropy = -445.75611917 energy(sigma->0) = -445.75398066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.9159012E-05 (-0.2203536E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1945155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66910675
-Hartree energ DENC = -37888.02987213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23789641
PAW double counting = 34947.05227378 -34277.54461410
entropy T*S EENTRO = 0.00320776
eigenvalues EBANDS = -2570.02279323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75292056 eV
energy without entropy = -445.75612832 energy(sigma->0) = -445.75398981
--------------------------------------------------------------------------------------------------------
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 -89.2889 2 -89.3314 3 -89.2817 4 -89.3162 5 -89.6057
6 -89.5660 7 -89.2135 8 -89.6438 9 -89.2026 10 -89.6368
11 -91.3199 12 -89.2533 13 -89.3023 14 -89.2670 15 -89.3403
16 -89.6022 17 -89.5742 18 -89.3272 19 -89.6414 20 -89.3299
21 -89.6468 22 -89.2805 23 -89.3609 24 -89.2833 25 -89.3079
26 -89.7880 27 -89.5513 28 -89.1755 29 -89.6435 30 -89.1935
31 -89.6379 32 -89.2653 33 -89.3051 34 -89.2688 35 -89.3534
36 -89.5366 37 -89.8517 38 -89.3658 39 -89.6323 40 -89.3921
41 -89.6477 42 -91.2641 43 -76.8601 44 -76.4881 45 -76.4544
46 -76.4575 47 -76.4529 48 -76.3383 49 -76.4563 50 -76.4559
51 -76.4125 52 -76.4129 53 -76.4494 54 -76.4591 55 -76.5014
56 -76.8880 57 -76.4638 58 -76.4529 59 -39.7417 60 -39.7714
61 -39.8000 62 -39.7099 63 -40.4119 64 -39.8033 65 -39.7711
66 -40.5818 67 -39.5950 68 -39.7800 69 -39.8025 70 -39.7092
71 -39.7992 72 -39.7682 73 -39.8607 74 -70.9153 75 -81.5005
76 -81.3000 77 -81.2594 78 -81.6952 79 -79.3941 80 -81.7663
E-fermi : -0.0640 XC(G=0): -5.5326 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2527 2.00000
2 -25.9659 2.00000
3 -25.7854 2.00000
4 -25.3668 2.00000
5 -25.2971 2.00000
6 -23.7968 2.00000
7 -21.2476 2.00000
8 -21.1879 2.00000
9 -21.1446 2.00000
10 -20.9807 2.00000
11 -20.8855 2.00000
12 -20.7370 2.00000
13 -20.6880 2.00000
14 -20.6596 2.00000
15 -20.6579 2.00000
16 -20.6565 2.00000
17 -20.6540 2.00000
18 -20.6513 2.00000
19 -20.6279 2.00000
20 -20.2215 2.00000
21 -20.1604 2.00000
22 -20.1227 2.00000
23 -16.3563 2.00000
24 -11.8836 2.00000
25 -11.2634 2.00000
26 -11.0520 2.00000
27 -10.8132 2.00000
28 -10.7508 2.00000
29 -10.6100 2.00000
30 -10.3440 2.00000
31 -10.2963 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
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
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 29376.13083-34755.59288 28549.06550 53.33642 -12.85947 -84.96099
Hartree 33767.34191-28490.90255 32611.50951 -1.86994 29.17561 -7.61908
E(xc) -1328.99656 -1330.16973 -1327.93951 0.24342 -0.10394 -0.27052
Local -67397.81749 58984.28553-65397.68758 -44.76751 -27.54259 71.11201
n-local 904.33516 905.78461 904.37544 1.43639 -2.75498 -0.64477
augment -25.42693 -20.22531 -22.10571 -1.01971 1.01313 3.04677
Kinetic 4560.82726 4544.32864 4518.39669 -7.21237 12.22744 18.89104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9508422 -17.9350404 -19.8290122 0.1467058 -0.8448033 -0.4455519
in kB 0.7243109 -13.6621461 -15.1048927 0.1117542 -0.6435350 -0.3394024
external PRESSURE = -9.3475759 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)
-----------------------------------------------------------------------------------
6.50479 7.79194 0.68893 -0.005184 0.011184 0.018137
6.50784 9.75466 4.81450 0.010727 -0.011404 0.010946
0.75715 7.78558 2.08860 -0.003643 0.011192 -0.014492
0.75332 9.71718 3.44778 -0.009532 -0.015499 -0.019818
6.54979 13.66963 4.73063 -0.026858 0.072358 0.040312
0.77436 13.58930 3.33119 -0.005267 0.014834 -0.048169
6.51491 11.63717 0.67856 -0.003141 -0.078634 0.041310
6.47697 5.81664 4.78992 0.001354 -0.008184 0.016611
0.74889 11.61094 2.06530 0.041256 -0.032857 -0.013016
0.72857 5.79927 3.40564 -0.003572 -0.002487 -0.018437
2.54091 16.60927 5.59333 0.037592 0.359109 -0.243691
6.50873 7.79797 6.12556 -0.003819 -0.002356 0.001449
6.51118 9.72783 10.16553 -0.014919 -0.044529 -0.005623
0.76199 7.82023 7.51443 -0.012072 -0.039591 -0.032008
0.76208 9.79387 8.80848 0.009336 -0.044901 0.035731
6.53393 13.63956 10.26428 0.031254 -0.014050 0.083826
0.81537 13.70232 8.96173 0.028400 0.020210 -0.112944
6.51503 11.73710 6.11531 0.006468 0.013427 0.028857
6.47692 5.79932 10.21294 0.003524 0.014692 0.017407
0.75728 11.78195 7.51458 -0.001898 0.030187 0.008770
0.73145 5.82503 8.83214 -0.000300 -0.018215 0.000455
2.67331 7.78610 0.68913 0.010240 0.016795 0.022064
2.67468 9.75149 4.80085 0.005229 0.026834 -0.016675
4.58912 7.79386 2.09182 0.009100 -0.004984 -0.028189
4.59836 9.72667 3.45138 0.017509 -0.046939 -0.019482
2.70094 13.59288 4.66400 -0.019535 0.170123 0.088401
4.65006 13.61016 3.34749 -0.044428 0.057134 -0.017066
2.69317 11.59582 0.74238 -0.014040 0.012323 -0.043042
2.64411 5.81668 4.78820 0.004600 -0.027176 0.003465
4.62504 11.62084 2.07375 -0.035471 0.003449 0.063305
4.56044 5.80360 3.40645 0.008578 0.008158 -0.019945
2.67237 7.79816 6.11786 0.006908 -0.006428 0.016785
2.67501 9.72236 10.17184 0.019235 -0.004099 0.023378
4.58777 7.80913 7.50736 0.014049 -0.008668 -0.007278
4.59247 9.77738 8.81315 -0.008415 -0.040696 0.015458
2.71662 13.58172 10.32697 -0.091107 0.021477 0.022902
4.60099 13.64909 8.93555 -0.062507 0.231955 -0.105200
2.66945 11.71537 6.12626 0.000571 0.116299 -0.003105
2.64536 5.79676 10.21494 0.009260 -0.001560 0.021238
4.59518 11.75301 7.49725 0.010371 -0.025571 -0.054809
4.55994 5.81777 8.83183 0.011531 -0.008604 -0.009547
4.64418 16.67961 7.98127 0.062049 0.245172 -0.021145
2.64345 15.01958 5.56640 0.094495 -0.479485 -0.054677
0.84395 14.94043 2.31233 0.038236 -0.040378 0.033531
2.56335 4.51445 5.86183 -0.011692 -0.005184 0.000373
0.64576 4.48730 2.34290 -0.008451 0.006857 0.006850
2.79156 14.92287 0.51584 0.054958 -0.025048 -0.042277
1.01007 15.17347 8.19441 0.183887 -0.162961 0.083889
2.56261 4.48765 0.44329 -0.009752 -0.000398 -0.007855
0.64882 4.53267 7.74613 -0.011421 0.010103 0.004068
6.52208 15.02519 5.72214 -0.286857 -0.409847 -0.016950
4.69482 14.95335 2.32221 0.062839 -0.061000 0.033479
6.39448 4.51460 5.86429 -0.008486 0.002241 -0.004128
4.47913 4.49201 2.34294 -0.007493 0.014075 0.008514
6.58928 14.96360 0.47510 0.030212 0.006559 -0.028492
4.52886 15.08478 8.04181 -0.120866 -0.329812 0.243491
6.39393 4.48958 0.44118 -0.003884 0.019033 -0.012298
4.47940 4.52399 7.74763 -0.010583 0.008168 0.004898
0.09017 15.02858 1.64832 -0.039876 0.015389 0.012099
7.15290 4.43613 6.51892 0.009874 0.006908 0.002289
1.40237 4.40098 1.68856 0.008261 0.012868 0.003143
2.01747 15.03721 1.15073 -0.012233 -0.026548 0.016722
0.22898 15.69250 7.94625 -0.216422 0.123830 -0.075654
7.15040 4.40327 1.09583 0.007082 0.012592 -0.002959
1.40820 4.44560 7.09346 0.010020 0.012296 0.002200
7.16592 15.73068 5.57237 0.247295 0.332732 -0.078491
3.93111 15.02916 1.66186 -0.018538 -0.001960 0.031570
3.32221 4.43150 6.51492 0.010456 0.010528 0.005640
5.23558 4.40740 1.68825 0.005686 0.009060 0.001753
5.83323 15.04219 1.13957 -0.034992 0.002544 0.025639
3.31918 4.40416 1.09813 0.006574 0.009645 -0.001977
5.23869 4.44062 7.09425 0.010362 0.008931 0.002131
3.15623 19.18601 7.26607 0.053729 -0.187850 -0.062677
3.75198 17.36912 6.62385 -0.238904 -0.070760 0.197871
6.16481 17.12093 7.77986 0.081236 -0.043453 0.224301
2.69536 17.23306 4.14115 0.038106 0.052167 0.031568
4.10591 17.37694 9.30756 0.025060 -0.157768 -0.043363
1.06444 17.00536 6.08872 0.125131 0.106622 0.006965
3.12399 20.11395 7.44582 -0.057751 0.127422 0.040801
4.74939 17.98043 5.77073 0.001272 0.122398 -0.319115
-----------------------------------------------------------------------------------
total drift: 0.044937 -0.018663 -0.020044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7529205602 eV
energy without entropy= -445.7561283223 energy(sigma->0) = -445.75398981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.924 0.154 1.782
6 0.708 0.933 0.149 1.790
7 0.724 0.946 0.060 1.730
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.959 0.491 2.079
12 0.724 0.930 0.058 1.711
13 0.722 0.935 0.063 1.720
14 0.724 0.928 0.057 1.709
15 0.722 0.929 0.062 1.713
16 0.708 0.932 0.151 1.791
17 0.706 0.925 0.157 1.788
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.930 0.062 1.713
24 0.723 0.925 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.910 0.149 1.766
27 0.708 0.928 0.149 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.061 1.730
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.928 0.061 1.712
36 0.708 0.934 0.150 1.792
37 0.706 0.909 0.148 1.763
38 0.722 0.928 0.058 1.708
39 0.706 0.918 0.148 1.772
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.147 1.769
42 0.628 0.957 0.490 2.075
43 1.236 2.976 0.005 4.218
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.247 2.939 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.940 0.010 4.196
52 1.247 2.931 0.009 4.188
53 1.247 2.932 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 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.138 0.006 0.000 0.144
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 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.153 0.006 0.000 0.159
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 0.007 0.001 0.151
74 0.986 2.066 0.020 3.072
75 1.473 3.753 0.006 5.232
76 1.475 3.749 0.006 5.230
77 1.476 3.746 0.006 5.227
78 1.473 3.752 0.005 5.231
79 1.472 3.747 0.008 5.227
80 1.493 3.638 0.010 5.141
--------------------------------------------------
tot 61.80 110.55 5.00 177.35
total amount of memory used by VASP MPI-rank0 810198. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9183. 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): 710.399
User time (sec): 708.783
System time (sec): 1.616
Elapsed time (sec): 710.501
Maximum memory used (kb): 1569724.
Average memory used (kb): N/A
Minor page faults: 156633
Major page faults: 0
Voluntary context switches: 7358