iterations/neb0_image06_iter64_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 22:30:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 26 2.35 5 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 78 1.60 43 1.60 74 1.76
12 0.850 0.308 0.565- 2 2.35 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 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.36 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.107 0.542 0.828- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.463 0.564- 2 2.37 20 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 32 2.35 25 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.36 38 2.39
27 0.609 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 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 0.193- 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 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 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 0.354 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.39
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.60 74 1.77
43 0.349 0.593 0.516- 11 1.60 26 1.68
44 0.110 0.590 0.212- 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 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.601 0.764- 63 0.98 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.60 37 1.68
57 0.835 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 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.045 0.619 0.724- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.933 0.622 0.515- 51 0.97
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 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 0.654- 58 1.01
73 0.429 0.756 0.657- 79 0.94
74 0.478 0.686 0.615- 80 1.48 11 1.76 42 1.77
75 0.794 0.679 0.717- 42 1.59
76 0.320 0.682 0.389- 11 1.58
77 0.530 0.684 0.863- 42 1.58
78 0.128 0.669 0.574- 11 1.60
79 0.427 0.793 0.668- 73 0.94
80 0.613 0.697 0.520- 74 1.48
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)
0.849297350 0.307780430 0.063291280
0.849729860 0.385170990 0.444456130
0.099325020 0.307606670 0.192678780
0.099253190 0.383635930 0.318505720
0.856503520 0.539865530 0.437099860
0.101902510 0.537162370 0.307055000
0.851005570 0.459180240 0.064257980
0.845415890 0.229822160 0.442077910
0.099265180 0.458525750 0.192161710
0.095296980 0.229146090 0.314116630
0.319049590 0.655913000 0.521965050
0.849620990 0.308029110 0.565293330
0.850166620 0.384249090 0.938266710
0.099686980 0.309240450 0.693842470
0.100103000 0.387590690 0.812298710
0.851928620 0.538315280 0.947662510
0.106830600 0.541852780 0.827980210
0.851083210 0.463437260 0.563743680
0.845473980 0.229100840 0.942461520
0.099793640 0.466420730 0.693214410
0.095691920 0.230253320 0.814961760
0.349183800 0.307638800 0.063273090
0.349295780 0.385570680 0.444054640
0.599125220 0.307951900 0.192833890
0.600008820 0.384103810 0.318709940
0.354159190 0.538065020 0.430377380
0.608876160 0.538264810 0.308674920
0.351986250 0.457945360 0.069038450
0.345257830 0.229896100 0.441920040
0.603630510 0.459150270 0.192851890
0.595347820 0.229380450 0.314201510
0.348907870 0.308287600 0.564548870
0.349518680 0.384160990 0.939146570
0.598884060 0.308428230 0.693064020
0.599400640 0.386220570 0.812913430
0.353681520 0.536050740 0.953505100
0.599316200 0.539334850 0.824141630
0.349024640 0.463348500 0.564415970
0.345546870 0.229047040 0.942613090
0.600099000 0.464187490 0.691381370
0.595363070 0.229787300 0.814831600
0.599830210 0.658836950 0.738332320
0.348696970 0.593237030 0.515909680
0.110453030 0.590122210 0.212238030
0.334759480 0.178348220 0.540651960
0.084427770 0.177289160 0.216203340
0.365256490 0.589148340 0.047439710
0.141918690 0.600640860 0.763789230
0.334547600 0.177360120 0.040913880
0.084775220 0.179335380 0.714463820
0.858330350 0.591708020 0.533465960
0.613597400 0.591158100 0.213859520
0.834543310 0.178303450 0.540897360
0.584748530 0.177601230 0.216064950
0.860094150 0.590589590 0.044264250
0.592327410 0.595616260 0.742724230
0.834628470 0.177382670 0.040719730
0.584725150 0.178726510 0.714752710
0.011724850 0.593233420 0.150782950
0.933534880 0.175293280 0.601332710
0.183196800 0.173914990 0.155824240
0.263926620 0.593894570 0.105781660
0.044676100 0.619043900 0.724151520
0.933432030 0.174022320 0.101087780
0.184039020 0.175845320 0.654365140
0.933218840 0.621698580 0.515465730
0.513418300 0.593790310 0.152947040
0.433773300 0.175013910 0.600933560
0.683547060 0.174257070 0.155682210
0.761070560 0.594221670 0.105396080
0.433358810 0.174089900 0.101301580
0.683850850 0.175480400 0.654454470
0.429168130 0.756040760 0.657455380
0.478304740 0.686086260 0.615246570
0.794012470 0.679054290 0.716632820
0.319581220 0.681932240 0.389370100
0.529744150 0.683951770 0.862774270
0.128311520 0.668889150 0.574102920
0.426823760 0.792849660 0.668286180
0.612630270 0.697307220 0.520296930
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)
0.84929735 0.30778043 0.06329128
0.84972986 0.38517099 0.44445613
0.09932502 0.30760667 0.19267878
0.09925319 0.38363593 0.31850572
0.85650352 0.53986553 0.43709986
0.10190251 0.53716237 0.30705500
0.85100557 0.45918024 0.06425798
0.84541589 0.22982216 0.44207791
0.09926518 0.45852575 0.19216171
0.09529698 0.22914609 0.31411663
0.31904959 0.65591300 0.52196505
0.84962099 0.30802911 0.56529333
0.85016662 0.38424909 0.93826671
0.09968698 0.30924045 0.69384247
0.10010300 0.38759069 0.81229871
0.85192862 0.53831528 0.94766251
0.10683060 0.54185278 0.82798021
0.85108321 0.46343726 0.56374368
0.84547398 0.22910084 0.94246152
0.09979364 0.46642073 0.69321441
0.09569192 0.23025332 0.81496176
0.34918380 0.30763880 0.06327309
0.34929578 0.38557068 0.44405464
0.59912522 0.30795190 0.19283389
0.60000882 0.38410381 0.31870994
0.35415919 0.53806502 0.43037738
0.60887616 0.53826481 0.30867492
0.35198625 0.45794536 0.06903845
0.34525783 0.22989610 0.44192004
0.60363051 0.45915027 0.19285189
0.59534782 0.22938045 0.31420151
0.34890787 0.30828760 0.56454887
0.34951868 0.38416099 0.93914657
0.59888406 0.30842823 0.69306402
0.59940064 0.38622057 0.81291343
0.35368152 0.53605074 0.95350510
0.59931620 0.53933485 0.82414163
0.34902464 0.46334850 0.56441597
0.34554687 0.22904704 0.94261309
0.60009900 0.46418749 0.69138137
0.59536307 0.22978730 0.81483160
0.59983021 0.65883695 0.73833232
0.34869697 0.59323703 0.51590968
0.11045303 0.59012221 0.21223803
0.33475948 0.17834822 0.54065196
0.08442777 0.17728916 0.21620334
0.36525649 0.58914834 0.04743971
0.14191869 0.60064086 0.76378923
0.33454760 0.17736012 0.04091388
0.08477522 0.17933538 0.71446382
0.85833035 0.59170802 0.53346596
0.61359740 0.59115810 0.21385952
0.83454331 0.17830345 0.54089736
0.58474853 0.17760123 0.21606495
0.86009415 0.59058959 0.04426425
0.59232741 0.59561626 0.74272423
0.83462847 0.17738267 0.04071973
0.58472515 0.17872651 0.71475271
0.01172485 0.59323342 0.15078295
0.93353488 0.17529328 0.60133271
0.18319680 0.17391499 0.15582424
0.26392662 0.59389457 0.10578166
0.04467610 0.61904390 0.72415152
0.93343203 0.17402232 0.10108778
0.18403902 0.17584532 0.65436514
0.93321884 0.62169858 0.51546573
0.51341830 0.59379031 0.15294704
0.43377330 0.17501391 0.60093356
0.68354706 0.17425707 0.15568221
0.76107056 0.59422167 0.10539608
0.43335881 0.17408990 0.10130158
0.68385085 0.17548040 0.65445447
0.42916813 0.75604076 0.65745538
0.47830474 0.68608626 0.61524657
0.79401247 0.67905429 0.71663282
0.31958122 0.68193224 0.38937010
0.52974415 0.68395177 0.86277427
0.12831152 0.66888915 0.57410292
0.42682376 0.79284966 0.66828618
0.61263027 0.69730722 0.52029693
position of ions in cartesian coordinates (Angst):
6.50825052 7.79490873 0.68590406
6.51156489 9.75491753 4.81668664
0.76113756 7.79050805 2.08811004
0.76058712 9.71604029 3.45172930
6.56347212 13.67274239 4.73696483
0.78088912 13.60428162 3.32763487
6.52134078 11.62929059 0.69638044
6.47850651 5.82052199 4.79091325
0.76067900 11.61271485 2.08250641
0.73027029 5.80339970 3.40416359
2.44490891 16.61178382 5.65667096
6.51073061 7.80120685 6.12623079
6.51491183 9.73156930 10.16824029
0.76391130 7.83188548 7.51935125
0.76709930 9.81619933 8.80309232
6.52841421 13.63348044 10.27006501
0.81865357 13.72307188 8.97303681
6.52193575 11.73710473 6.10943683
6.47895166 5.80225369 10.21370053
0.76472864 11.81266469 7.51254480
0.73329675 5.83144163 8.83195248
2.67583038 7.79132178 0.68570693
2.67668849 9.76504016 4.81233559
4.59115647 7.79925141 2.08979100
4.59792759 9.72788991 3.45394248
2.71395729 13.62714231 4.66411157
4.66587890 13.63220223 3.34519036
2.69730583 11.59801578 0.74818763
2.64574528 5.82239461 4.78920237
4.62568096 11.62853157 2.08998607
4.56220988 5.80933515 3.40508346
2.67371590 7.80775342 6.11816289
2.67839660 9.72933806 10.17777556
4.58930844 7.81131504 7.51091498
4.59326704 9.78149940 8.80975420
2.71029686 13.57612825 10.33338268
4.59261997 13.65930228 8.93143712
2.67461072 11.73485678 6.11672262
2.64796022 5.80089114 10.21534314
4.59861865 11.75610521 7.49267967
4.56232674 5.81963912 8.83054191
4.59655888 16.68583636 8.00149932
2.67209975 15.02443967 5.59104734
0.84641261 14.94555311 2.30007871
2.56529537 4.51688269 5.85918586
0.64697844 4.49006072 2.34305181
2.79899701 14.92088869 0.51411647
1.08753711 15.21195055 8.27738247
2.56367171 4.49185787 0.44339436
0.64964099 4.54188370 7.74283018
6.57747131 14.98571566 5.78130931
4.70205824 14.97178827 2.31765122
6.39518884 4.51574884 5.86184532
4.48098646 4.49796427 2.34155204
6.59098748 14.95739007 0.47970319
4.53906418 15.08469652 8.04909559
6.39584143 4.49242898 0.44129030
4.48080730 4.52646334 7.74596095
0.08984870 15.02434824 1.63407403
7.15377114 4.43951267 6.51679892
1.40385540 4.40460582 1.68870780
2.02249608 15.04109266 1.14638335
0.34235742 15.67802962 7.84781830
7.15298299 4.40732408 1.09551455
1.41030941 4.45349374 7.09152516
7.15134929 15.74526258 5.58623614
3.93437577 15.03845215 1.65752684
3.32404818 4.43243729 6.51247323
5.23808948 4.41326941 1.68716859
5.83215981 15.04937686 1.14220472
3.32087190 4.40903563 1.09783156
5.24041745 4.44425171 7.09249325
3.28875830 19.14763950 7.12501489
3.66529705 17.37595784 6.66758704
6.08459696 17.19786476 7.76633619
2.44898285 17.27075230 4.21970501
4.05948240 17.32189932 9.35010909
0.98326401 16.94042039 6.22170261
3.27079316 20.07986906 7.24239109
4.69464702 17.66014212 5.63859311
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2358
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102943E+04 (-0.1160624E+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 = 23491.78831663
-Hartree energ DENC = -37664.60258288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49603815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02299716
eigenvalues EBANDS = -534.80276697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.94336066 eV
energy without entropy = 2102.96635782 energy(sigma->0) = 2102.95102638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2239552E+04 (-0.2151369E+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 = 23491.78831663
-Hartree energ DENC = -37664.60258288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49603815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00591821
eigenvalues EBANDS = -2774.38377494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60873194 eV
energy without entropy = -136.61465015 energy(sigma->0) = -136.61070468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3258462E+03 (-0.3225980E+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 = 23491.78831663
-Hartree energ DENC = -37664.60258288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49603815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327314
eigenvalues EBANDS = -3100.22734728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45494936 eV
energy without entropy = -462.45822250 energy(sigma->0) = -462.45604040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1247913E+02 (-0.1241876E+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 = 23491.78831663
-Hartree energ DENC = -37664.60258288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49603815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344483
eigenvalues EBANDS = -3112.70664815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.93407854 eV
energy without entropy = -474.93752337 energy(sigma->0) = -474.93522681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4460783E+00 (-0.4456788E+00)
number of electron 326.0000037 magnetization
augmentation part 11.8272054 magnetization
Broyden mixing:
rms(total) = 0.42237E+01 rms(broyden)= 0.42195E+01
rms(prec ) = 0.43773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -37664.60258288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49603815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345256
eigenvalues EBANDS = -3113.15273424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38015689 eV
energy without entropy = -475.38360945 energy(sigma->0) = -475.38130774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2930972E+02 (-0.1258210E+02)
number of electron 326.0000037 magnetization
augmentation part 9.4952961 magnetization
Broyden mixing:
rms(total) = 0.24854E+01 rms(broyden)= 0.24845E+01
rms(prec ) = 0.25120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38058.39815508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38202212
PAW double counting = 19929.80541387 -19260.37065692
entropy T*S EENTRO = 0.00385444
eigenvalues EBANDS = -2709.16310496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07043569 eV
energy without entropy = -446.07429013 energy(sigma->0) = -446.07172050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1529419E+00 (-0.1584280E+01)
number of electron 326.0000038 magnetization
augmentation part 8.9356720 magnetization
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01
rms(prec ) = 0.10756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
1.1991 1.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38128.07828366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29500142
PAW double counting = 28339.78642351 -27670.44087138
entropy T*S EENTRO = 0.00330226
eigenvalues EBANDS = -2645.45914062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22337763 eV
energy without entropy = -446.22667989 energy(sigma->0) = -446.22447839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5022598E+00 (-0.1842319E+00)
number of electron 326.0000037 magnetization
augmentation part 9.1579895 magnetization
Broyden mixing:
rms(total) = 0.44798E+00 rms(broyden)= 0.44794E+00
rms(prec ) = 0.46133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
1.0406 1.0406 2.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38143.65424131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.23367530
PAW double counting = 31709.95236486 -31040.37066517
entropy T*S EENTRO = 0.00316703
eigenvalues EBANDS = -2631.55560937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72111782 eV
energy without entropy = -445.72428484 energy(sigma->0) = -445.72217349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4959604E-01 (-0.5188550E-01)
number of electron 326.0000037 magnetization
augmentation part 9.2168818 magnetization
Broyden mixing:
rms(total) = 0.85235E-01 rms(broyden)= 0.85198E-01
rms(prec ) = 0.90470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.5005 1.0945 1.0945 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38191.43205894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38335726
PAW double counting = 34761.83778555 -34092.47100684
entropy T*S EENTRO = 0.00318900
eigenvalues EBANDS = -2587.66297864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67152178 eV
energy without entropy = -445.67471078 energy(sigma->0) = -445.67258478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8592211E-02 (-0.1276863E-01)
number of electron 326.0000038 magnetization
augmentation part 9.1735466 magnetization
Broyden mixing:
rms(total) = 0.49677E-01 rms(broyden)= 0.49635E-01
rms(prec ) = 0.53236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.4010 1.7729 0.9860 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38202.81308905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14833444
PAW double counting = 35152.79455646 -34483.38617413
entropy T*S EENTRO = 0.00318156
eigenvalues EBANDS = -2577.09711410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68011399 eV
energy without entropy = -445.68329554 energy(sigma->0) = -445.68117450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4350059E-02 (-0.2050337E-02)
number of electron 326.0000038 magnetization
augmentation part 9.1873032 magnetization
Broyden mixing:
rms(total) = 0.18546E-01 rms(broyden)= 0.18530E-01
rms(prec ) = 0.22018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.5386 1.9409 1.1208 0.9879 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38202.15511049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02423680
PAW double counting = 35010.95317543 -34341.42073903
entropy T*S EENTRO = 0.00316810
eigenvalues EBANDS = -2577.75938568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68446405 eV
energy without entropy = -445.68763214 energy(sigma->0) = -445.68552008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2301013E-02 (-0.5532930E-03)
number of electron 326.0000037 magnetization
augmentation part 9.1902622 magnetization
Broyden mixing:
rms(total) = 0.11178E-01 rms(broyden)= 0.11173E-01
rms(prec ) = 0.14183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.8052 2.4856 0.9560 1.1196 1.1196 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38205.10470377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19407409
PAW double counting = 35015.18983521 -34345.65980122
entropy T*S EENTRO = 0.00316701
eigenvalues EBANDS = -2574.97952720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68676506 eV
energy without entropy = -445.68993207 energy(sigma->0) = -445.68782073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2544418E-02 (-0.3323278E-03)
number of electron 326.0000038 magnetization
augmentation part 9.1840993 magnetization
Broyden mixing:
rms(total) = 0.69045E-02 rms(broyden)= 0.68979E-02
rms(prec ) = 0.89596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
2.6834 2.3176 1.0517 1.0517 1.1011 1.1011 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.38168489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29716554
PAW double counting = 34990.63449509 -34321.09883366
entropy T*S EENTRO = 0.00316292
eigenvalues EBANDS = -2572.81380532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68930948 eV
energy without entropy = -445.69247240 energy(sigma->0) = -445.69036378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6759228E-03 (-0.5697544E-04)
number of electron 326.0000038 magnetization
augmentation part 9.1870786 magnetization
Broyden mixing:
rms(total) = 0.47755E-02 rms(broyden)= 0.47732E-02
rms(prec ) = 0.70506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.7682 2.2692 1.4831 1.0183 1.0183 1.1137 1.1137 0.9774 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.21592246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28641840
PAW double counting = 34987.06339060 -34317.52944611
entropy T*S EENTRO = 0.00316312
eigenvalues EBANDS = -2572.96777979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68998540 eV
energy without entropy = -445.69314852 energy(sigma->0) = -445.69103977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1691537E-02 (-0.4174537E-04)
number of electron 326.0000037 magnetization
augmentation part 9.1870392 magnetization
Broyden mixing:
rms(total) = 0.29763E-02 rms(broyden)= 0.29740E-02
rms(prec ) = 0.48555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
3.3354 2.4177 2.2172 1.0016 1.0016 1.0687 1.0687 1.1142 0.8856 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.79617682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31227111
PAW double counting = 34979.48020415 -34309.95579929
entropy T*S EENTRO = 0.00316296
eigenvalues EBANDS = -2572.40552989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69167694 eV
energy without entropy = -445.69483990 energy(sigma->0) = -445.69273126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2420555E-02 (-0.3701448E-04)
number of electron 326.0000037 magnetization
augmentation part 9.1875143 magnetization
Broyden mixing:
rms(total) = 0.28119E-02 rms(broyden)= 0.28108E-02
rms(prec ) = 0.35233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
3.8729 2.5895 2.3662 0.9953 0.9953 1.0561 1.0561 1.0826 1.0826 0.8889
0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38208.23083220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32458004
PAW double counting = 34968.64691228 -34299.12564050
entropy T*S EENTRO = 0.00316185
eigenvalues EBANDS = -2571.98246980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69409749 eV
energy without entropy = -445.69725935 energy(sigma->0) = -445.69515144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1111255E-02 (-0.2694085E-04)
number of electron 326.0000037 magnetization
augmentation part 9.1889607 magnetization
Broyden mixing:
rms(total) = 0.19011E-02 rms(broyden)= 0.18993E-02
rms(prec ) = 0.22872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
4.1142 2.5790 2.4505 1.0783 1.0783 1.1284 1.1284 1.0488 1.0488 1.0191
0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38208.17904671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32170594
PAW double counting = 34971.64555721 -34302.12273109
entropy T*S EENTRO = 0.00316163
eigenvalues EBANDS = -2572.03404656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69520875 eV
energy without entropy = -445.69837038 energy(sigma->0) = -445.69626262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4973554E-03 (-0.1296147E-04)
number of electron 326.0000037 magnetization
augmentation part 9.1889013 magnetization
Broyden mixing:
rms(total) = 0.19376E-02 rms(broyden)= 0.19359E-02
rms(prec ) = 0.21552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
4.9742 2.7106 2.2701 1.8571 1.0124 1.0124 1.0099 1.0099 1.1609 1.0353
1.0353 0.8478 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38208.06754434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32190331
PAW double counting = 34980.84359938 -34311.32005211
entropy T*S EENTRO = 0.00316168
eigenvalues EBANDS = -2572.14696486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69570610 eV
energy without entropy = -445.69886778 energy(sigma->0) = -445.69676000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2673671E-03 (-0.3800184E-05)
number of electron 326.0000037 magnetization
augmentation part 9.1884227 magnetization
Broyden mixing:
rms(total) = 0.14391E-02 rms(broyden)= 0.14389E-02
rms(prec ) = 0.15786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
6.2399 3.0073 2.3678 2.3678 1.0579 1.0579 0.9667 0.9667 0.9867 0.9867
0.9314 0.9314 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.97898842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32148147
PAW double counting = 34984.46103751 -34314.93762153
entropy T*S EENTRO = 0.00316184
eigenvalues EBANDS = -2572.23523518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69597347 eV
energy without entropy = -445.69913531 energy(sigma->0) = -445.69702742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1316904E-03 (-0.3862920E-05)
number of electron 326.0000037 magnetization
augmentation part 9.1884463 magnetization
Broyden mixing:
rms(total) = 0.62740E-03 rms(broyden)= 0.62649E-03
rms(prec ) = 0.71230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
6.5404 3.0975 2.4639 2.2216 1.0571 1.0571 0.9906 0.9906 1.0501 1.0501
0.9660 0.9660 0.9579 0.9579 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.82357760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31809857
PAW double counting = 34986.15696391 -34316.63253210
entropy T*S EENTRO = 0.00316202
eigenvalues EBANDS = -2572.38841080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69610516 eV
energy without entropy = -445.69926718 energy(sigma->0) = -445.69715917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4168750E-04 (-0.8894213E-06)
number of electron 326.0000037 magnetization
augmentation part 9.1882962 magnetization
Broyden mixing:
rms(total) = 0.39421E-03 rms(broyden)= 0.39391E-03
rms(prec ) = 0.47027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
6.7556 3.1061 2.4630 2.2894 1.0820 1.0820 1.2465 1.2465 1.0051 1.0051
0.9249 0.9249 0.9163 0.9163 0.7902 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.76433360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31805501
PAW double counting = 34985.21129001 -34315.68726526
entropy T*S EENTRO = 0.00316205
eigenvalues EBANDS = -2572.44724588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69614685 eV
energy without entropy = -445.69930889 energy(sigma->0) = -445.69720086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3737816E-04 (-0.3695646E-06)
number of electron 326.0000037 magnetization
augmentation part 9.1882954 magnetization
Broyden mixing:
rms(total) = 0.29786E-03 rms(broyden)= 0.29777E-03
rms(prec ) = 0.35916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
7.1986 3.1756 2.4049 2.4049 1.8369 1.0238 1.0238 0.9944 0.9944 1.0711
1.0711 1.1101 1.1101 0.8809 0.8809 0.8681 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.69202703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31752565
PAW double counting = 34983.76004199 -34314.23570494
entropy T*S EENTRO = 0.00316202
eigenvalues EBANDS = -2572.51937276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69618423 eV
energy without entropy = -445.69934625 energy(sigma->0) = -445.69723823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3536811E-04 (-0.2088419E-06)
number of electron 326.0000037 magnetization
augmentation part 9.1882757 magnetization
Broyden mixing:
rms(total) = 0.23085E-03 rms(broyden)= 0.23079E-03
rms(prec ) = 0.26731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
7.4726 3.6128 2.6350 2.3320 2.3320 1.0711 1.0711 1.2029 1.2029 0.9897
0.9897 0.9368 0.9368 0.9798 0.9798 0.9912 0.8132 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.60951339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31746007
PAW double counting = 34982.37545083 -34312.85140513
entropy T*S EENTRO = 0.00316199
eigenvalues EBANDS = -2572.60156480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69621959 eV
energy without entropy = -445.69938158 energy(sigma->0) = -445.69727359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2051350E-04 (-0.2536928E-06)
number of electron 326.0000037 magnetization
augmentation part 9.1882641 magnetization
Broyden mixing:
rms(total) = 0.13370E-03 rms(broyden)= 0.13357E-03
rms(prec ) = 0.15179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
7.6334 3.8794 2.8127 2.3267 2.3267 1.0515 1.0515 1.2230 1.2230 0.9641
0.9641 1.0533 1.0533 0.9039 0.9039 0.9024 0.9024 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.53607776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31699409
PAW double counting = 34982.06964786 -34312.54587401
entropy T*S EENTRO = 0.00316196
eigenvalues EBANDS = -2572.67428308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69624011 eV
energy without entropy = -445.69940207 energy(sigma->0) = -445.69729409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7388564E-05 (-0.1510235E-06)
number of electron 326.0000037 magnetization
augmentation part 9.1882641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23491.78831663
-Hartree energ DENC = -38207.50747945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31696470
PAW double counting = 34982.22135138 -34312.69747788
entropy T*S EENTRO = 0.00316195
eigenvalues EBANDS = -2572.70295903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69624750 eV
energy without entropy = -445.69940945 energy(sigma->0) = -445.69730148
--------------------------------------------------------------------------------------------------------
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 -89.2668 2 -89.3023 3 -89.2611 4 -89.2862 5 -89.6022
6 -89.5480 7 -89.1852 8 -89.6222 9 -89.1779 10 -89.6143
11 -91.4945 12 -89.2258 13 -89.2731 14 -89.2448 15 -89.3275
16 -89.5643 17 -89.5439 18 -89.3065 19 -89.6182 20 -89.3166
21 -89.6272 22 -89.2587 23 -89.3298 24 -89.2672 25 -89.2854
26 -89.7707 27 -89.5519 28 -89.1457 29 -89.6242 30 -89.1766
31 -89.6173 32 -89.2377 33 -89.2804 34 -89.2403 35 -89.3278
36 -89.4896 37 -89.8105 38 -89.3356 39 -89.6106 40 -89.3593
41 -89.6256 42 -91.3450 43 -76.9429 44 -76.4705 45 -76.4379
46 -76.4385 47 -76.4336 48 -76.3989 49 -76.4382 50 -76.4429
51 -76.4645 52 -76.4281 53 -76.4309 54 -76.4400 55 -76.4668
56 -76.9159 57 -76.4454 58 -76.4353 59 -39.6811 60 -39.7516
61 -39.7797 62 -39.6819 63 -40.3658 64 -39.7831 65 -39.7535
66 -40.6095 67 -39.5797 68 -39.7609 69 -39.7793 70 -39.6577
71 -39.7786 72 -39.7482 73 -39.8026 74 -71.1133 75 -81.5020
76 -81.4482 77 -81.3864 78 -81.9660 79 -79.3014 80 -81.9246
E-fermi : -0.0190 XC(G=0): -5.5275 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3490 2.00000
2 -26.1648 2.00000
3 -25.8461 2.00000
4 -25.5394 2.00000
5 -25.3947 2.00000
6 -23.7589 2.00000
7 -21.2439 2.00000
8 -21.1703 2.00000
9 -21.1270 2.00000
10 -21.0528 2.00000
11 -20.9472 2.00000
12 -20.7754 2.00000
13 -20.6700 2.00000
14 -20.6602 2.00000
15 -20.6509 2.00000
16 -20.6423 2.00000
17 -20.6391 2.00000
18 -20.6382 2.00000
19 -20.6345 2.00000
20 -20.2030 2.00000
21 -20.1425 2.00000
22 -20.1025 2.00000
23 -16.6291 2.00000
24 -11.8543 2.00000
25 -11.2425 2.00000
26 -11.0959 2.00000
27 -10.7901 2.00000
28 -10.7574 2.00000
29 -10.6056 2.00000
30 -10.3574 2.00000
31 -10.2943 2.00000
32 -10.1845 2.00000
33 -10.0523 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
19.125 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
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 29721.63182-35131.79748 28901.88834 62.19510 -38.92389 -59.15866
Hartree 34116.19392-28833.30477 32924.52186 14.27080 0.06796 11.09719
E(xc) -1329.06338 -1330.29766 -1327.87878 0.21957 -0.08234 -0.22296
Local -68095.63197 59696.96217-66053.86473 -74.38423 29.22456 26.82198
n-local 904.00590 905.38581 906.22885 0.17225 -1.97683 -1.37830
augment -25.22619 -19.50430 -23.21312 -0.39639 0.79659 3.15948
Kinetic 4564.09673 4551.64865 4508.43796 -2.37661 10.29708 19.24710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5634932 -16.3509251 -19.3229651 -0.2995049 -0.5968695 -0.4341640
in kB 0.4292450 -12.4554348 -14.7194077 -0.2281500 -0.4546697 -0.3307275
external PRESSURE = -8.9151992 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)
-----------------------------------------------------------------------------------
6.50825 7.79491 0.68590 -0.003021 0.010026 0.049023
6.51156 9.75492 4.81669 0.003866 -0.024069 -0.047117
0.76114 7.79051 2.08811 -0.006433 -0.011465 -0.037155
0.76059 9.71604 3.45173 -0.019669 -0.008844 0.040827
6.56347 13.67274 4.73696 -0.006075 -0.002661 -0.033365
0.78089 13.60428 3.32763 0.075054 -0.015038 0.042435
6.52134 11.62929 0.69638 -0.008933 0.002660 0.010207
6.47851 5.82052 4.79091 0.002408 -0.009584 -0.012165
0.76068 11.61271 2.08251 0.010205 -0.009244 -0.089323
0.73027 5.80340 3.40416 -0.001882 -0.000176 0.005931
2.44491 16.61178 5.65667 0.056541 -0.269186 -0.077087
6.51073 7.80121 6.12623 0.002064 -0.016226 0.046554
6.51491 9.73157 10.16824 -0.006128 -0.023004 -0.071433
0.76391 7.83189 7.51935 -0.003834 -0.032242 -0.063160
0.76710 9.81620 8.80309 -0.003247 -0.065931 0.105574
6.52841 13.63348 10.27007 0.006215 -0.014271 0.015424
0.81865 13.72307 8.97304 0.011457 -0.199241 0.002290
6.52194 11.73710 6.10944 -0.013556 0.024173 0.084177
6.47895 5.80225 10.21370 0.003733 0.009416 -0.005292
0.76473 11.81266 7.51254 -0.006412 -0.026888 -0.036752
0.73330 5.83144 8.83195 0.001622 -0.007503 0.019625
2.67583 7.79132 0.68571 0.007135 -0.002979 0.054986
2.67669 9.76504 4.81234 0.010634 -0.034974 -0.100836
4.59116 7.79925 2.08979 0.007257 -0.009513 -0.042220
4.59793 9.72789 3.45394 0.025528 -0.021788 0.044166
2.71396 13.62714 4.66411 -0.027534 -0.165081 -0.106623
4.66588 13.63220 3.34519 -0.115350 0.037821 0.094481
2.69731 11.59802 0.74819 0.016779 0.007790 0.036167
2.64575 5.82239 4.78920 0.000183 -0.017278 -0.019650
4.62568 11.62853 2.08999 -0.003180 0.018783 -0.009206
4.56221 5.80934 3.40508 0.004475 0.009263 0.002400
2.67372 7.80775 6.11816 0.002410 -0.047623 0.065559
2.67840 9.72934 10.17778 0.011708 -0.006508 -0.070613
4.58931 7.81132 7.51091 0.009312 -0.007434 -0.051664
4.59327 9.78150 8.80975 0.013112 -0.020423 0.093127
2.71030 13.57613 10.33338 0.024452 0.015007 -0.019396
4.59262 13.65930 8.93144 0.023796 -0.116410 0.097385
2.67461 11.73486 6.11672 0.011844 0.148760 0.040998
2.64796 5.80089 10.21534 0.003404 -0.009127 -0.008821
4.59862 11.75611 7.49268 0.009718 0.032618 -0.053398
4.56233 5.81964 8.83054 0.004098 -0.008314 0.020643
4.59656 16.68584 8.00150 0.155370 -0.040392 0.049876
2.67210 15.02444 5.59105 -0.045940 0.193715 0.007225
0.84641 14.94555 2.30008 -0.010763 -0.013319 -0.006993
2.56530 4.51688 5.85919 -0.006637 0.007425 0.009605
0.64698 4.49006 2.34305 -0.001096 0.011220 0.001288
2.79900 14.92089 0.51412 0.024412 0.016934 0.040914
1.08754 15.21195 8.27738 -0.218557 0.125196 -0.153295
2.56367 4.49186 0.44339 -0.002507 -0.000022 -0.000588
0.64964 4.54188 7.74283 -0.001757 0.014353 -0.002640
6.57747 14.98572 5.78131 -0.094011 -0.160822 0.030046
4.70206 14.97179 2.31765 0.021705 -0.024976 -0.016777
6.39519 4.51575 5.86185 -0.001537 0.002665 0.002081
4.48099 4.49796 2.34155 -0.001673 0.011785 0.002648
6.59099 14.95739 0.47970 -0.006988 0.047830 0.019437
4.53906 15.08470 8.04910 -0.056600 0.015910 0.025166
6.39584 4.49243 0.44129 0.003137 0.012673 -0.006228
4.48081 4.52646 7.74596 -0.001084 0.006561 -0.000328
0.08985 15.02435 1.63407 -0.016869 0.022807 0.020846
7.15377 4.43951 6.51680 0.004783 0.003816 0.000101
1.40386 4.40461 1.68871 0.004718 0.009664 0.003522
2.02250 15.04109 1.14638 0.005415 -0.022118 0.004910
0.34236 15.67803 7.84782 0.085560 -0.074211 0.090539
7.15298 4.40732 1.09551 0.002086 0.006623 -0.001358
1.41031 4.45349 7.09153 0.003987 0.011628 0.002263
7.15135 15.74526 5.58624 -0.003244 0.144211 -0.078986
3.93438 15.03845 1.65753 0.017388 -0.011117 0.040584
3.32405 4.43244 6.51247 0.004814 0.013075 0.000017
5.23809 4.41327 1.68717 0.000610 0.006526 0.004008
5.83216 15.04938 1.14220 0.008416 -0.016563 -0.007743
3.32087 4.40904 1.09783 0.002607 0.006155 -0.002227
5.24042 4.44425 7.09249 0.004784 0.003869 0.002172
3.28876 19.14764 7.12501 0.066587 -0.695448 -0.159918
3.66530 17.37596 6.66759 0.084933 0.209092 -0.292248
6.08460 17.19786 7.76634 0.122857 -0.044446 0.220531
2.44898 17.27075 4.21971 0.125546 0.127341 -0.150216
4.05948 17.32190 9.35011 -0.123838 0.025390 0.018405
0.98326 16.94042 6.22170 -0.055841 0.149362 0.094472
3.27079 20.07987 7.24239 -0.076893 0.742674 0.129204
4.69465 17.66014 5.63859 -0.157631 0.041638 0.042981
-----------------------------------------------------------------------------------
total drift: 0.052886 0.046338 0.049631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6962474959 eV
energy without entropy= -445.6994094470 energy(sigma->0) = -445.69730148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.933 0.150 1.791
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.147 1.770
11 0.630 0.959 0.493 2.082
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.924 0.061 1.708
16 0.709 0.928 0.150 1.786
17 0.707 0.928 0.159 1.794
18 0.723 0.929 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.931 0.062 1.715
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.063 1.719
26 0.708 0.913 0.152 1.773
27 0.708 0.927 0.150 1.785
28 0.723 0.950 0.061 1.735
29 0.706 0.915 0.147 1.769
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.938 0.151 1.797
37 0.706 0.912 0.153 1.770
38 0.722 0.928 0.057 1.707
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.961 0.495 2.084
43 1.237 2.974 0.005 4.216
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.938 0.010 4.194
52 1.247 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.975 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.008 0.001 0.153
74 1.000 2.043 0.018 3.061
75 1.474 3.753 0.006 5.233
76 1.475 3.751 0.006 5.233
77 1.476 3.748 0.006 5.229
78 1.473 3.757 0.005 5.236
79 1.472 3.754 0.008 5.234
80 1.495 3.630 0.009 5.134
--------------------------------------------------
tot 61.81 110.53 5.02 177.36
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 713.377
User time (sec): 711.617
System time (sec): 1.760
Elapsed time (sec): 713.488
Maximum memory used (kb): 1592648.
Average memory used (kb): N/A
Minor page faults: 170705
Major page faults: 0
Voluntary context switches: 7542