iterations/neb0_image06_iter66_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 22:57:36
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 2.37 19 2.39
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 26 2.35 9 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 28 2.35 6 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 43 1.59 78 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 0.813- 13 2.35 33 2.35 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 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.40
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 0.385 0.444- 4 2.35 25 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 0.319- 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 2.35 38 2.38
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
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 2.37
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 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 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 2.38
36 0.354 0.536 0.953- 47 1.69 17 2.34 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.564- 40 2.36 20 2.37 23 2.37 26 2.38
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 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.349 0.594 0.516- 11 1.59 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 0.048- 62 1.01 36 1.69
48 0.141 0.601 0.764- 63 0.97 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 0.98 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 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.934 0.622 0.516- 51 0.98
67 0.514 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 0.430 0.756 0.657- 79 0.96
74 0.479 0.686 0.615- 80 1.47 11 1.76 42 1.77
75 0.795 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 1.59
78 0.128 0.669 0.574- 11 1.60
79 0.427 0.793 0.668- 73 0.96
80 0.610 0.698 0.520- 74 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849277940 0.307782400 0.063379750
0.849716580 0.385149150 0.444342120
0.099292590 0.307580870 0.192598700
0.099174600 0.383617380 0.318583810
0.856529440 0.539923950 0.436996650
0.102224930 0.537165290 0.307182710
0.850851640 0.459179780 0.064337780
0.845423260 0.229808930 0.442043120
0.099280080 0.458512950 0.191935680
0.095289830 0.229139940 0.314133480
0.319255960 0.655811550 0.521839490
0.849623220 0.308007900 0.565381140
0.850127210 0.384231640 0.938133620
0.099657430 0.309191020 0.693713150
0.100073150 0.387504500 0.812543660
0.851822340 0.538254750 0.947733080
0.106626420 0.541761720 0.827777670
0.851027500 0.463484370 0.563828660
0.845484760 0.229103160 0.942442130
0.099758330 0.466346340 0.693079270
0.095693080 0.230239660 0.815007140
0.349197970 0.307625440 0.063381600
0.349352270 0.385493850 0.443795750
0.599144000 0.307934650 0.192745750
0.600093400 0.384066920 0.318804780
0.354071260 0.538085750 0.430325480
0.608413790 0.538348480 0.308988850
0.352066220 0.457987310 0.069085590
0.345252510 0.229865930 0.441871330
0.603566540 0.459183370 0.192935940
0.595357750 0.229386240 0.314205360
0.348904560 0.308214710 0.564699870
0.349573170 0.384160270 0.939000910
0.598909910 0.308411960 0.692959720
0.599468410 0.386206980 0.813093050
0.353665610 0.536101560 0.953334770
0.599415050 0.539221870 0.824419370
0.349121310 0.463498570 0.564445000
0.345549210 0.229033980 0.942588020
0.600176650 0.464244580 0.691314620
0.595372200 0.229774580 0.814882790
0.600267720 0.658759900 0.738625860
0.348931840 0.593538470 0.515751060
0.110442320 0.590089580 0.212148150
0.334729600 0.178345890 0.540686950
0.084416610 0.177297340 0.216186640
0.365275710 0.589157280 0.047531950
0.140920840 0.600694390 0.763892350
0.334533200 0.177358740 0.040928830
0.084760450 0.179346900 0.714439940
0.858228930 0.591661210 0.533472150
0.613665120 0.591120780 0.213749970
0.834530200 0.178307300 0.540920440
0.584739120 0.177610670 0.216054160
0.860168900 0.590596990 0.044298010
0.592237490 0.595749510 0.742793390
0.834631970 0.177392050 0.040725170
0.584711130 0.178732740 0.714732000
0.011713700 0.593277770 0.150804430
0.933536130 0.175287990 0.601327960
0.183198700 0.173914610 0.155837550
0.263922060 0.593868450 0.105773430
0.045434560 0.619200340 0.723948710
0.933424820 0.174019980 0.101081240
0.184039130 0.175845940 0.654375050
0.933555080 0.621774060 0.515672360
0.513501900 0.593803450 0.152960480
0.433769240 0.175012180 0.600930580
0.683535370 0.174252320 0.155696650
0.761174650 0.594196230 0.105332200
0.433355430 0.174087070 0.101288320
0.683848250 0.175477540 0.654464800
0.429639590 0.755580750 0.657013580
0.478512580 0.686270520 0.615131220
0.794626750 0.678991950 0.717249710
0.319760670 0.681781160 0.388777950
0.530020450 0.683841520 0.863344720
0.128219220 0.668949090 0.574168060
0.426851960 0.793005030 0.668289650
0.610329210 0.697592280 0.519954220
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)
0.84927794 0.30778240 0.06337975
0.84971658 0.38514915 0.44434212
0.09929259 0.30758087 0.19259870
0.09917460 0.38361738 0.31858381
0.85652944 0.53992395 0.43699665
0.10222493 0.53716529 0.30718271
0.85085164 0.45917978 0.06433778
0.84542326 0.22980893 0.44204312
0.09928008 0.45851295 0.19193568
0.09528983 0.22913994 0.31413348
0.31925596 0.65581155 0.52183949
0.84962322 0.30800790 0.56538114
0.85012721 0.38423164 0.93813362
0.09965743 0.30919102 0.69371315
0.10007315 0.38750450 0.81254366
0.85182234 0.53825475 0.94773308
0.10662642 0.54176172 0.82777767
0.85102750 0.46348437 0.56382866
0.84548476 0.22910316 0.94244213
0.09975833 0.46634634 0.69307927
0.09569308 0.23023966 0.81500714
0.34919797 0.30762544 0.06338160
0.34935227 0.38549385 0.44379575
0.59914400 0.30793465 0.19274575
0.60009340 0.38406692 0.31880478
0.35407126 0.53808575 0.43032548
0.60841379 0.53834848 0.30898885
0.35206622 0.45798731 0.06908559
0.34525251 0.22986593 0.44187133
0.60356654 0.45918337 0.19293594
0.59535775 0.22938624 0.31420536
0.34890456 0.30821471 0.56469987
0.34957317 0.38416027 0.93900091
0.59890991 0.30841196 0.69295972
0.59946841 0.38620698 0.81309305
0.35366561 0.53610156 0.95333477
0.59941505 0.53922187 0.82441937
0.34912131 0.46349857 0.56444500
0.34554921 0.22903398 0.94258802
0.60017665 0.46424458 0.69131462
0.59537220 0.22977458 0.81488279
0.60026772 0.65875990 0.73862586
0.34893184 0.59353847 0.51575106
0.11044232 0.59008958 0.21214815
0.33472960 0.17834589 0.54068695
0.08441661 0.17729734 0.21618664
0.36527571 0.58915728 0.04753195
0.14092084 0.60069439 0.76389235
0.33453320 0.17735874 0.04092883
0.08476045 0.17934690 0.71443994
0.85822893 0.59166121 0.53347215
0.61366512 0.59112078 0.21374997
0.83453020 0.17830730 0.54092044
0.58473912 0.17761067 0.21605416
0.86016890 0.59059699 0.04429801
0.59223749 0.59574951 0.74279339
0.83463197 0.17739205 0.04072517
0.58471113 0.17873274 0.71473200
0.01171370 0.59327777 0.15080443
0.93353613 0.17528799 0.60132796
0.18319870 0.17391461 0.15583755
0.26392206 0.59386845 0.10577343
0.04543456 0.61920034 0.72394871
0.93342482 0.17401998 0.10108124
0.18403913 0.17584594 0.65437505
0.93355508 0.62177406 0.51567236
0.51350190 0.59380345 0.15296048
0.43376924 0.17501218 0.60093058
0.68353537 0.17425232 0.15569665
0.76117465 0.59419623 0.10533220
0.43335543 0.17408707 0.10128832
0.68384825 0.17547754 0.65446480
0.42963959 0.75558075 0.65701358
0.47851258 0.68627052 0.61513122
0.79462675 0.67899195 0.71724971
0.31976067 0.68178116 0.38877795
0.53002045 0.68384152 0.86334472
0.12821922 0.66894909 0.57416806
0.42685196 0.79300503 0.66828965
0.61032921 0.69759228 0.51995422
position of ions in cartesian coordinates (Angst):
6.50810178 7.79495862 0.68686283
6.51146312 9.75436440 4.81545108
0.76088905 7.78985463 2.08724219
0.75998488 9.71557049 3.45257558
6.56367075 13.67422194 4.73584632
0.78335986 13.60435557 3.32901890
6.52016120 11.62927894 0.69724525
6.47856298 5.82018692 4.79053622
0.76079318 11.61239067 2.08005687
0.73021550 5.80324395 3.40434620
2.44649035 16.60921448 5.65531023
6.51074770 7.80066968 6.12718241
6.51460982 9.73112736 10.16679795
0.76368485 7.83063361 7.51794977
0.76687056 9.81401647 8.80574690
6.52759977 13.63194745 10.27082980
0.81708892 13.72076567 8.97084183
6.52150884 11.73829785 6.11035778
6.47903426 5.80231245 10.21349040
0.76445806 11.81078068 7.51108025
0.73330564 5.83109568 8.83244428
2.67593896 7.79098342 0.68688288
2.67712138 9.76309434 4.80952993
4.59130039 7.79881453 2.08883581
4.59857573 9.72695563 3.45497029
2.71328347 13.62766732 4.66354911
4.66233571 13.63432127 3.34859250
2.69791865 11.59907821 0.74869850
2.64570451 5.82163052 4.78867449
4.62519075 11.62936987 2.09089695
4.56228597 5.80948179 3.40512518
2.67369053 7.80590739 6.11979931
2.67881416 9.72931983 10.17619700
4.58950653 7.81090298 7.50978466
4.59378637 9.78115522 8.81170079
2.71017494 13.57741533 10.33153677
4.59337747 13.65644092 8.93444706
2.67535151 11.73865748 6.11703722
2.64797815 5.80056038 10.21507145
4.59921369 11.75755108 7.49195628
4.56239671 5.81931697 8.83109666
4.59991157 16.68388498 8.00468049
2.67389958 15.03207400 5.58932833
0.84633054 14.94472672 2.29910466
2.56506640 4.51682368 5.85956506
0.64689292 4.49026789 2.34287083
2.79914429 14.92111510 0.51511610
1.07989049 15.21330626 8.27850001
2.56356136 4.49182292 0.44355637
0.64952780 4.54217546 7.74257138
6.57669411 14.98453014 5.78137639
4.70257718 14.97084310 2.31646400
6.39508838 4.51584634 5.86209545
4.48091435 4.49820335 2.34143511
6.59156030 14.95757749 0.48006905
4.53837511 15.08807124 8.04984509
6.39586825 4.49266654 0.44134926
4.48069986 4.52662112 7.74573651
0.08976325 15.02547146 1.63430682
7.15378072 4.43937869 6.51674745
1.40386996 4.40459620 1.68885205
2.02246114 15.04043114 1.14629416
0.34816958 15.68199165 7.84562040
7.15292774 4.40726482 1.09544368
1.41031026 4.45350945 7.09163255
7.15392593 15.74717420 5.58847544
3.93501641 15.03878494 1.65767249
3.32401706 4.43239347 6.51244094
5.23799989 4.41314911 1.68732508
5.83295746 15.04873256 1.14151244
3.32084600 4.40896395 1.09768786
5.24039752 4.44417927 7.09260520
3.29237114 19.13598919 7.12022699
3.66688975 17.38062444 6.66633697
6.08930425 17.19628592 7.77302159
2.45035799 17.26692601 4.21328773
4.06159971 17.31910710 9.35629120
0.98255670 16.94193844 6.22240855
3.27100925 20.08380399 7.24242869
4.67701377 17.66736160 5.63487907
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4213 (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) : 0.2102520E+04 (-0.1160584E+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 = 23480.98995390
-Hartree energ DENC = -37654.63583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48627274
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02398535
eigenvalues EBANDS = -534.38326286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.52049831 eV
energy without entropy = 2102.54448366 energy(sigma->0) = 2102.52849343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2241085E+04 (-0.2153051E+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 = 23480.98995390
-Hartree energ DENC = -37654.63583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48627274
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00597337
eigenvalues EBANDS = -2775.49817589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.56445601 eV
energy without entropy = -138.57042937 energy(sigma->0) = -138.56644713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240598E+03 (-0.3208849E+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 = 23480.98995390
-Hartree energ DENC = -37654.63583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48627274
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00329957
eigenvalues EBANDS = -3099.55526931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.62422322 eV
energy without entropy = -462.62752279 energy(sigma->0) = -462.62532308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1234573E+02 (-0.1228693E+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 = 23480.98995390
-Hartree energ DENC = -37654.63583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48627274
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347941
eigenvalues EBANDS = -3111.90117906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.96995313 eV
energy without entropy = -474.97343254 energy(sigma->0) = -474.97111294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4455113E+00 (-0.4450979E+00)
number of electron 326.0000063 magnetization
augmentation part 11.8289261 magnetization
Broyden mixing:
rms(total) = 0.42225E+01 rms(broyden)= 0.42183E+01
rms(prec ) = 0.43763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -37654.63583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48627274
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348775
eigenvalues EBANDS = -3112.34669868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.41546441 eV
energy without entropy = -475.41895216 energy(sigma->0) = -475.41662700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2933784E+02 (-0.1258738E+02)
number of electron 326.0000064 magnetization
augmentation part 9.4952767 magnetization
Broyden mixing:
rms(total) = 0.24866E+01 rms(broyden)= 0.24857E+01
rms(prec ) = 0.25132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38048.04300741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37816532
PAW double counting = 19924.62088050 -19255.18510969
entropy T*S EENTRO = 0.00392521
eigenvalues EBANDS = -2708.72430325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07762121 eV
energy without entropy = -446.08154642 energy(sigma->0) = -446.07892961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1617036E+00 (-0.1590847E+01)
number of electron 326.0000066 magnetization
augmentation part 8.9356894 magnetization
Broyden mixing:
rms(total) = 0.10505E+01 rms(broyden)= 0.10503E+01
rms(prec ) = 0.10754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
1.1978 1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38117.24872451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28219911
PAW double counting = 28329.04867605 -27659.69229589
entropy T*S EENTRO = 0.00333515
eigenvalues EBANDS = -2645.50434285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23932484 eV
energy without entropy = -446.24265999 energy(sigma->0) = -446.24043656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5036101E+00 (-0.1830280E+00)
number of electron 326.0000065 magnetization
augmentation part 9.1565731 magnetization
Broyden mixing:
rms(total) = 0.44937E+00 rms(broyden)= 0.44933E+00
rms(prec ) = 0.46275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
1.0402 1.0402 2.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38132.41682461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21227391
PAW double counting = 31683.84231855 -31014.25443346
entropy T*S EENTRO = 0.00319096
eigenvalues EBANDS = -2631.99406820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73571476 eV
energy without entropy = -445.73890572 energy(sigma->0) = -445.73677841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4995016E-01 (-0.5202159E-01)
number of electron 326.0000065 magnetization
augmentation part 9.2161791 magnetization
Broyden mixing:
rms(total) = 0.85238E-01 rms(broyden)= 0.85204E-01
rms(prec ) = 0.90506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.4993 1.0938 1.0938 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38179.78610850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36465267
PAW double counting = 34745.59920258 -34076.22256245
entropy T*S EENTRO = 0.00321484
eigenvalues EBANDS = -2588.51599185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68576460 eV
energy without entropy = -445.68897944 energy(sigma->0) = -445.68683621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8607827E-02 (-0.1277435E-01)
number of electron 326.0000065 magnetization
augmentation part 9.1723468 magnetization
Broyden mixing:
rms(total) = 0.50110E-01 rms(broyden)= 0.50069E-01
rms(prec ) = 0.53708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.3991 1.7624 0.9826 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38190.92896300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12380916
PAW double counting = 35133.72868742 -34464.31119125
entropy T*S EENTRO = 0.00320678
eigenvalues EBANDS = -2578.18174963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69437243 eV
energy without entropy = -445.69757921 energy(sigma->0) = -445.69544135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4340812E-02 (-0.1982838E-02)
number of electron 326.0000065 magnetization
augmentation part 9.1861436 magnetization
Broyden mixing:
rms(total) = 0.18404E-01 rms(broyden)= 0.18388E-01
rms(prec ) = 0.22016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
2.5248 1.9736 1.0500 1.0500 1.1174 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38190.10626711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99828685
PAW double counting = 34989.63345519 -34320.09072815
entropy T*S EENTRO = 0.00319234
eigenvalues EBANDS = -2579.00848046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69871324 eV
energy without entropy = -445.70190557 energy(sigma->0) = -445.69977735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2422089E-02 (-0.5678763E-03)
number of electron 326.0000065 magnetization
augmentation part 9.1894893 magnetization
Broyden mixing:
rms(total) = 0.11509E-01 rms(broyden)= 0.11505E-01
rms(prec ) = 0.14591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.7684 2.4558 0.9374 1.1124 1.1124 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38192.85187443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16105022
PAW double counting = 34990.37607205 -34320.83411271
entropy T*S EENTRO = 0.00319086
eigenvalues EBANDS = -2576.42728942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70113533 eV
energy without entropy = -445.70432619 energy(sigma->0) = -445.70219895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2408775E-02 (-0.3366024E-03)
number of electron 326.0000065 magnetization
augmentation part 9.1829826 magnetization
Broyden mixing:
rms(total) = 0.68164E-02 rms(broyden)= 0.68089E-02
rms(prec ) = 0.90585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.6902 2.3429 1.0333 1.0333 1.0742 1.0742 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.03331352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27057599
PAW double counting = 34974.19822611 -34304.65236174
entropy T*S EENTRO = 0.00318683
eigenvalues EBANDS = -2574.36168586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70354410 eV
energy without entropy = -445.70673093 energy(sigma->0) = -445.70460638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7982412E-03 (-0.5461289E-04)
number of electron 326.0000065 magnetization
augmentation part 9.1855256 magnetization
Broyden mixing:
rms(total) = 0.49273E-02 rms(broyden)= 0.49252E-02
rms(prec ) = 0.72636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.7830 2.2247 1.6092 1.0183 1.0183 1.1146 1.1146 0.9706 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38194.90633192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26184185
PAW double counting = 34967.49878085 -34297.95404506
entropy T*S EENTRO = 0.00318687
eigenvalues EBANDS = -2574.47960304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70434234 eV
energy without entropy = -445.70752922 energy(sigma->0) = -445.70540463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1870711E-02 (-0.4420017E-04)
number of electron 326.0000065 magnetization
augmentation part 9.1855974 magnetization
Broyden mixing:
rms(total) = 0.29773E-02 rms(broyden)= 0.29748E-02
rms(prec ) = 0.48693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
3.3566 2.4084 2.2452 0.9992 0.9992 1.0677 1.0677 1.1465 0.8768 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.43921748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28948105
PAW double counting = 34959.04538149 -34289.51177847
entropy T*S EENTRO = 0.00318673
eigenvalues EBANDS = -2573.96509447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70621305 eV
energy without entropy = -445.70939978 energy(sigma->0) = -445.70727530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2370907E-02 (-0.3889481E-04)
number of electron 326.0000065 magnetization
augmentation part 9.1862927 magnetization
Broyden mixing:
rms(total) = 0.27523E-02 rms(broyden)= 0.27511E-02
rms(prec ) = 0.34736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
3.9093 2.6128 2.3915 1.0032 1.0032 1.0645 1.0645 1.1279 1.1279 0.9174
0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.69548022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29720568
PAW double counting = 34946.26580832 -34276.73299321
entropy T*S EENTRO = 0.00318538
eigenvalues EBANDS = -2573.71813802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70858396 eV
energy without entropy = -445.71176934 energy(sigma->0) = -445.70964576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1150632E-02 (-0.3140160E-04)
number of electron 326.0000065 magnetization
augmentation part 9.1879674 magnetization
Broyden mixing:
rms(total) = 0.20692E-02 rms(broyden)= 0.20673E-02
rms(prec ) = 0.24196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
4.2070 2.5836 2.4341 1.0490 1.0490 1.1812 1.1812 1.0652 1.0652 0.9821
0.8155 0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.54626835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29281098
PAW double counting = 34950.62287648 -34281.08788791
entropy T*S EENTRO = 0.00318517
eigenvalues EBANDS = -2573.86627908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70973459 eV
energy without entropy = -445.71291976 energy(sigma->0) = -445.71079632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4347371E-03 (-0.1155447E-04)
number of electron 326.0000065 magnetization
augmentation part 9.1874935 magnetization
Broyden mixing:
rms(total) = 0.18954E-02 rms(broyden)= 0.18937E-02
rms(prec ) = 0.21132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
5.0927 2.7199 2.1652 2.1652 1.0157 1.0157 1.0147 1.0147 1.0645 1.0645
1.0692 0.8583 0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.44838430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29542341
PAW double counting = 34960.30775214 -34290.77269862
entropy T*S EENTRO = 0.00318525
eigenvalues EBANDS = -2573.96727531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71016933 eV
energy without entropy = -445.71335458 energy(sigma->0) = -445.71123108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2701295E-03 (-0.4076027E-05)
number of electron 326.0000065 magnetization
augmentation part 9.1871092 magnetization
Broyden mixing:
rms(total) = 0.12707E-02 rms(broyden)= 0.12704E-02
rms(prec ) = 0.14063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
6.3997 2.9957 2.3729 2.3729 1.0490 1.0490 1.0309 1.0309 0.9107 0.9107
0.9335 0.9335 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.30429707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29348264
PAW double counting = 34964.12752797 -34294.59237729
entropy T*S EENTRO = 0.00318542
eigenvalues EBANDS = -2574.10978923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71043946 eV
energy without entropy = -445.71362488 energy(sigma->0) = -445.71150127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1206061E-03 (-0.3770843E-05)
number of electron 326.0000065 magnetization
augmentation part 9.1870236 magnetization
Broyden mixing:
rms(total) = 0.62476E-03 rms(broyden)= 0.62386E-03
rms(prec ) = 0.70542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
6.6120 3.0354 2.3741 2.3741 1.0554 1.0554 0.9972 0.9972 1.0882 1.0882
1.0156 1.0156 0.9120 0.9120 0.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.15654582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29120558
PAW double counting = 34965.63375584 -34296.09841524
entropy T*S EENTRO = 0.00318562
eigenvalues EBANDS = -2574.25557416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71056007 eV
energy without entropy = -445.71374569 energy(sigma->0) = -445.71162194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4196181E-04 (-0.7780280E-06)
number of electron 326.0000065 magnetization
augmentation part 9.1869173 magnetization
Broyden mixing:
rms(total) = 0.41213E-03 rms(broyden)= 0.41190E-03
rms(prec ) = 0.48383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
6.9905 3.1122 2.3950 2.3765 1.0526 1.0526 1.2683 1.2683 1.0218 1.0218
0.9189 0.9189 0.9104 0.9104 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.08316851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29049747
PAW double counting = 34964.15367499 -34294.61818885
entropy T*S EENTRO = 0.00318562
eigenvalues EBANDS = -2574.32843085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71060203 eV
energy without entropy = -445.71378765 energy(sigma->0) = -445.71166390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3725805E-04 (-0.3411607E-06)
number of electron 326.0000065 magnetization
augmentation part 9.1869614 magnetization
Broyden mixing:
rms(total) = 0.31503E-03 rms(broyden)= 0.31496E-03
rms(prec ) = 0.37179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
7.2916 3.1746 2.3940 2.3940 1.9990 1.0240 1.0240 1.0122 1.0122 1.0838
1.0838 1.0427 1.0427 0.9716 0.9716 0.8310 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38195.00287806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28974827
PAW double counting = 34962.75629578 -34293.22054629
entropy T*S EENTRO = 0.00318561
eigenvalues EBANDS = -2574.40827270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71063929 eV
energy without entropy = -445.71382489 energy(sigma->0) = -445.71170116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3587610E-04 (-0.2085752E-06)
number of electron 326.0000065 magnetization
augmentation part 9.1869479 magnetization
Broyden mixing:
rms(total) = 0.22184E-03 rms(broyden)= 0.22179E-03
rms(prec ) = 0.25517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
7.5757 3.7476 2.7102 2.3137 2.3137 1.0577 1.0577 1.2164 1.2164 0.9580
0.9580 0.9939 0.9939 1.0678 0.9716 0.9716 0.8183 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38194.91386480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28974866
PAW double counting = 34961.27243116 -34291.73704975
entropy T*S EENTRO = 0.00318556
eigenvalues EBANDS = -2574.49695409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71067516 eV
energy without entropy = -445.71386072 energy(sigma->0) = -445.71173702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1852522E-04 (-0.2997166E-06)
number of electron 326.0000065 magnetization
augmentation part 9.1869489 magnetization
Broyden mixing:
rms(total) = 0.16474E-03 rms(broyden)= 0.16455E-03
rms(prec ) = 0.18038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
7.6385 3.8508 2.7718 2.3212 2.3212 1.0395 1.0395 1.1960 1.1960 0.9467
0.9467 1.0092 1.0092 0.9786 0.9681 0.9681 0.7959 0.7181 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38194.84167272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28928845
PAW double counting = 34961.19009680 -34291.65493216
entropy T*S EENTRO = 0.00318553
eigenvalues EBANDS = -2574.56848769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71069369 eV
energy without entropy = -445.71387921 energy(sigma->0) = -445.71175553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4565540E-05 (-0.1068028E-06)
number of electron 326.0000065 magnetization
augmentation part 9.1869489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.98995390
-Hartree energ DENC = -38194.82524827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28930647
PAW double counting = 34961.25471102 -34291.71943596
entropy T*S EENTRO = 0.00318552
eigenvalues EBANDS = -2574.58504514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71069825 eV
energy without entropy = -445.71388377 energy(sigma->0) = -445.71176009
--------------------------------------------------------------------------------------------------------
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 -89.2841 2 -89.3197 3 -89.2778 4 -89.3033 5 -89.6166
6 -89.5696 7 -89.2038 8 -89.6377 9 -89.1964 10 -89.6300
11 -91.4691 12 -89.2427 13 -89.2942 14 -89.2620 15 -89.3480
16 -89.5789 17 -89.5614 18 -89.3225 19 -89.6333 20 -89.3353
21 -89.6420 22 -89.2755 23 -89.3500 24 -89.2832 25 -89.3009
26 -89.8018 27 -89.5711 28 -89.1623 29 -89.6406 30 -89.1942
31 -89.6331 32 -89.2558 33 -89.2987 34 -89.2579 35 -89.3482
36 -89.5073 37 -89.8310 38 -89.3606 39 -89.6262 40 -89.3805
41 -89.6409 42 -91.3296 43 -76.9688 44 -76.4761 45 -76.4516
46 -76.4516 47 -76.4388 48 -76.3983 49 -76.4512 50 -76.4552
51 -76.4725 52 -76.4362 53 -76.4436 54 -76.4530 55 -76.4733
56 -76.9151 57 -76.4579 58 -76.4480 59 -39.6925 60 -39.7650
61 -39.7938 62 -39.6921 63 -40.4505 64 -39.7969 65 -39.7672
66 -40.5667 67 -39.5941 68 -39.7752 69 -39.7940 70 -39.6731
71 -39.7930 72 -39.7619 73 -39.4947 74 -71.0966 75 -81.4914
76 -81.4014 77 -81.3490 78 -81.9302 79 -79.1914 80 -81.9375
E-fermi : -0.0477 XC(G=0): -5.5272 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3592 2.00000
2 -26.1688 2.00000
3 -25.8348 2.00000
4 -25.4880 2.00000
5 -25.3638 2.00000
6 -23.5580 2.00000
7 -21.2528 2.00000
8 -21.1839 2.00000
9 -21.1406 2.00000
10 -21.0839 2.00000
11 -20.9560 2.00000
12 -20.7723 2.00000
13 -20.6885 2.00000
14 -20.6707 2.00000
15 -20.6589 2.00000
16 -20.6556 2.00000
17 -20.6527 2.00000
18 -20.6518 2.00000
19 -20.6476 2.00000
20 -20.2163 2.00000
21 -20.1557 2.00000
22 -20.1091 2.00000
23 -16.5678 2.00000
24 -11.8723 2.00000
25 -11.2624 2.00000
26 -11.1040 2.00000
27 -10.8062 2.00000
28 -10.7697 2.00000
29 -10.6213 2.00000
30 -10.3662 2.00000
31 -10.3100 2.00000
32 -10.2025 2.00000
33 -10.0719 2.00000
34 -9.8852 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 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
0.001 0.002 -0.001 7.991 -0.000 -0.001 14.911 -0.000
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 29708.60084-35127.01051 28899.33402 64.06489 -37.94687 -59.72793
Hartree 34099.39234-28822.96255 32918.29163 16.00779 0.79560 11.05758
E(xc) -1329.05269 -1330.24246 -1327.82920 0.22126 -0.08576 -0.22729
Local -68065.72111 59680.91645-66044.51050 -78.25504 27.23667 27.52343
n-local 904.34259 905.21884 906.06277 0.19023 -1.89421 -1.36822
augment -25.20843 -19.43441 -23.31797 -0.38312 0.81312 3.14536
Kinetic 4564.30073 4551.70938 4507.69599 -2.23578 10.38725 19.00077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2109283 -17.2485998 -19.7166022 -0.3897762 -0.6941869 -0.5962954
in kB 0.9224333 -13.1392450 -15.0192636 -0.2969148 -0.5288018 -0.4542323
external PRESSURE = -9.0786917 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)
-----------------------------------------------------------------------------------
6.50810 7.79496 0.68686 -0.002540 0.007259 0.026203
6.51146 9.75436 4.81545 0.003341 -0.012721 -0.010342
0.76089 7.78985 2.08724 -0.005178 -0.002482 -0.017032
0.75998 9.71557 3.45258 -0.012970 -0.002936 0.003746
6.56367 13.67422 4.73585 -0.010772 -0.029249 -0.026033
0.78336 13.60436 3.32902 0.027406 -0.006187 -0.014678
6.52016 11.62928 0.69725 -0.008597 -0.006543 0.000687
6.47856 5.82019 4.79054 0.001031 -0.008550 0.001099
0.76079 11.61239 2.08006 0.012756 -0.008447 -0.052704
0.73022 5.80324 3.40435 -0.002879 -0.001450 -0.003604
2.44649 16.60921 5.65531 -0.056891 0.145114 -0.088721
6.51075 7.80067 6.12718 -0.000228 -0.011318 0.018926
6.51461 9.73113 10.16680 -0.004454 -0.019049 -0.031205
0.76368 7.83063 7.51795 -0.003553 -0.024499 -0.032532
0.76687 9.81402 8.80575 0.004195 -0.051892 0.055408
6.52760 13.63195 10.27083 0.037737 0.016451 0.035925
0.81709 13.72077 8.97084 0.000599 -0.134580 -0.005936
6.52151 11.73830 6.11036 -0.008036 0.008709 0.050042
6.47903 5.80231 10.21349 0.003029 0.008420 0.006308
0.76446 11.81078 7.51108 -0.001803 -0.029172 -0.016415
0.73331 5.83110 8.83244 0.001082 -0.008663 0.006273
2.67594 7.79098 0.68688 0.007496 0.003702 0.027616
2.67712 9.76309 4.80953 0.006111 -0.004689 -0.043577
4.59130 7.79881 2.08884 0.009623 -0.004907 -0.022067
4.59858 9.72696 3.45497 0.020183 -0.019875 0.007770
2.71328 13.62767 4.66355 -0.028936 -0.067952 -0.023920
4.66234 13.63432 3.34859 -0.060350 0.033886 0.034869
2.69792 11.59908 0.74870 0.016827 -0.000528 0.003457
2.64570 5.82163 4.78867 0.002541 -0.016748 -0.008088
4.62519 11.62937 2.09090 -0.007290 0.015566 0.017001
4.56229 5.80948 3.40513 0.005131 0.004837 -0.005291
2.67369 7.80591 6.11980 0.004597 -0.025090 0.034057
2.67881 9.72932 10.17620 0.010381 -0.006513 -0.022473
4.58951 7.81090 7.50978 0.010928 -0.002936 -0.022798
4.59379 9.78116 8.81170 0.004708 -0.013464 0.041726
2.71017 13.57742 10.33154 0.003997 0.025458 0.016635
4.59338 13.65644 8.93445 0.011029 0.009181 0.005096
2.67535 11.73866 6.11704 0.005583 0.085722 0.020893
2.64798 5.80056 10.21507 0.003454 -0.006339 0.004590
4.59921 11.75755 7.49196 0.005486 0.012526 -0.028442
4.56240 5.81932 8.83110 0.004573 -0.006768 0.005103
4.59991 16.68388 8.00468 0.086619 0.207377 0.043270
2.67390 15.03207 5.58933 -0.004169 -0.228954 -0.055118
0.84633 14.94473 2.29910 0.016805 -0.025908 0.031596
2.56507 4.51682 5.85957 -0.009047 0.007602 0.000963
0.64689 4.49027 2.34287 -0.004029 0.010320 0.006491
2.79914 14.92112 0.51512 0.038138 -0.009708 -0.003270
1.07989 15.21331 8.27850 0.072158 -0.088664 0.016452
2.56356 4.49182 0.44356 -0.005584 0.001224 -0.006596
0.64953 4.54218 7.74257 -0.005514 0.012829 0.004408
6.57669 14.98453 5.78138 0.016314 0.010573 0.005598
4.70258 14.97084 2.31646 0.032020 -0.037446 0.026408
6.39509 4.51585 5.86210 -0.004216 0.003360 -0.005103
4.48091 4.49820 2.34144 -0.005473 0.012444 0.008442
6.59156 14.95758 0.48007 0.009483 0.017454 -0.024478
4.53838 15.08807 8.04985 -0.054733 -0.269080 0.091093
6.39587 4.49267 0.44135 -0.000379 0.013989 -0.010852
4.48070 4.52662 7.74574 -0.004597 0.008787 0.007874
0.08976 15.02547 1.63431 -0.032800 0.015107 0.009824
7.15378 4.43938 6.51675 0.007053 0.003818 0.002488
1.40387 4.40460 1.68885 0.007286 0.008922 0.000677
2.02246 15.04043 1.14629 -0.012282 -0.016577 0.019068
0.34817 15.68199 7.84562 -0.190855 0.076427 -0.051628
7.15293 4.40726 1.09544 0.005082 0.006477 0.000813
1.41031 4.45351 7.09163 0.006896 0.011112 -0.000279
7.15393 15.74717 5.58848 -0.108804 0.003643 -0.039830
3.93502 15.03878 1.65767 -0.003663 -0.008035 0.022564
3.32402 4.43239 6.51244 0.007921 0.012056 0.003489
5.23800 4.41315 1.68733 0.004185 0.006269 0.000941
5.83296 15.04873 1.14151 -0.011611 -0.011082 0.011458
3.32085 4.40896 1.09769 0.005475 0.005303 0.000787
5.24040 4.44418 7.09261 0.008076 0.003576 -0.000525
3.29237 19.13599 7.12023 0.048443 0.051011 -0.061015
3.66689 17.38062 6.66634 -0.074841 0.117478 -0.093498
6.08930 17.19629 7.77302 0.084005 -0.044460 0.189848
2.45036 17.26693 4.21329 0.108471 0.083165 -0.024402
4.06160 17.31911 9.35629 -0.095181 0.001173 -0.065116
0.98256 16.94194 6.22241 0.019157 0.121096 0.046564
3.27101 20.08380 7.24243 -0.059546 -0.029312 0.029748
4.67701 17.66736 5.63488 0.094385 0.093349 -0.086727
-----------------------------------------------------------------------------------
total drift: 0.063479 0.045058 0.041550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7106982525 eV
energy without entropy= -445.7138837746 energy(sigma->0) = -445.71176009
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.935 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.707 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 0.960 0.493 2.084
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.707
15 0.722 0.925 0.061 1.708
16 0.709 0.928 0.149 1.786
17 0.706 0.927 0.159 1.792
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 1.700
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.062 1.714
24 0.723 0.925 0.057 1.706
25 0.722 0.935 0.063 1.719
26 0.708 0.912 0.151 1.771
27 0.708 0.927 0.150 1.785
28 0.723 0.950 0.061 1.734
29 0.706 0.915 0.147 1.769
30 0.723 0.945 0.060 1.728
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 0.937 0.151 1.796
37 0.706 0.910 0.150 1.766
38 0.722 0.927 0.057 1.706
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 0.960 0.494 2.082
43 1.237 2.977 0.006 4.219
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 1.248 2.939 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.936 0.010 4.192
52 1.247 2.932 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 0.152 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 0.150 0.006 0.000 0.156
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 0.140 0.007 0.001 0.147
74 0.999 2.044 0.019 3.062
75 1.474 3.753 0.006 5.232
76 1.475 3.750 0.006 5.231
77 1.476 3.747 0.006 5.228
78 1.473 3.756 0.005 5.235
79 1.472 3.746 0.008 5.226
80 1.494 3.634 0.009 5.138
--------------------------------------------------
tot 61.81 110.53 5.01 177.34
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 712.863
User time (sec): 711.155
System time (sec): 1.708
Elapsed time (sec): 712.912
Maximum memory used (kb): 1578324.
Average memory used (kb): N/A
Minor page faults: 162009
Major page faults: 0
Voluntary context switches: 7856