iterations/neb0_image08_iter18_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 12:05:27
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.660 0.519- 76 1.61 43 1.71 78 1.73 74 1.73 80 1.82
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 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 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.68 26 2.37 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.339 0.593 0.524- 26 1.64 11 1.71
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.112 0.603 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.537- 66 0.99 5 1.64
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.094 0.627 0.707- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.621 0.532- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.647- 79 1.01
74 0.449 0.688 0.646- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.277 0.681 0.387- 11 1.61
77 0.543 0.681 0.879- 42 1.60
78 0.137 0.664 0.582- 11 1.73
79 0.435 0.790 0.662- 73 1.01
80 0.565 0.676 0.469- 11 1.82
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)
0.849351170 0.307863510 0.062550570
0.849966100 0.385312420 0.444385170
0.099273670 0.307579500 0.192438000
0.099436550 0.383580710 0.317564520
0.859882270 0.542735250 0.438377870
0.102881280 0.537673940 0.305439470
0.847131780 0.459109340 0.066553580
0.845703660 0.229934650 0.442198580
0.099291270 0.458648860 0.192086100
0.095438680 0.229158600 0.313709160
0.344394830 0.659969180 0.519322750
0.849919030 0.308186970 0.565044800
0.849331490 0.384594460 0.939035200
0.099575750 0.309413670 0.694559830
0.100516290 0.387948390 0.813012850
0.851739620 0.537427620 0.950350100
0.102957030 0.542059270 0.822204440
0.851152710 0.464393090 0.560342770
0.845694860 0.229174520 0.942533720
0.100843280 0.466017530 0.690342470
0.095859660 0.230344780 0.814951700
0.349388630 0.307889970 0.062694330
0.350022950 0.384705600 0.443431740
0.599428550 0.308098010 0.192406990
0.600484590 0.384145560 0.317869100
0.350460510 0.540199550 0.434408000
0.606940770 0.541604270 0.312423660
0.353730450 0.458916580 0.068691250
0.345332430 0.229577740 0.442051220
0.601862500 0.461197720 0.199419330
0.595603770 0.229616160 0.313953430
0.348882260 0.307799060 0.564841950
0.351204900 0.384730360 0.939655310
0.599305730 0.308612230 0.693427510
0.600157100 0.386723590 0.812069240
0.353319200 0.537091630 0.952738640
0.600732670 0.541021650 0.820387980
0.351410650 0.463229030 0.561138440
0.345851560 0.229197340 0.942690500
0.601351840 0.464902010 0.690844720
0.595673010 0.229929420 0.814692750
0.597615170 0.661307990 0.744202250
0.338786420 0.592513070 0.523650050
0.113026230 0.589518090 0.209145310
0.334619000 0.178039240 0.540421710
0.084339600 0.177410140 0.215951790
0.363314610 0.589440690 0.046529500
0.111694300 0.602894730 0.779028780
0.334613330 0.177683320 0.041054710
0.084786170 0.179766020 0.713976680
0.868678960 0.591776740 0.537409230
0.616336840 0.591178900 0.209827490
0.834381020 0.178516310 0.540868410
0.584792230 0.177957360 0.215908950
0.861999450 0.590065000 0.043523480
0.594945000 0.596234980 0.742764280
0.834644680 0.177667510 0.040911350
0.584517930 0.179111790 0.714376990
0.013035830 0.594183700 0.149416880
0.933553430 0.175263590 0.601086680
0.183345800 0.173885490 0.155822070
0.263108460 0.594019150 0.106830160
0.094043810 0.626889470 0.706830650
0.933628220 0.174070350 0.101061910
0.184303850 0.175969690 0.654184720
0.951529570 0.621457150 0.532454350
0.514967210 0.595262010 0.150633670
0.433621660 0.174709860 0.600717690
0.683765140 0.174351390 0.155763290
0.763296170 0.594158310 0.105343520
0.433641330 0.174193420 0.101186410
0.683863200 0.175619200 0.654338090
0.442736210 0.750272410 0.647254730
0.448500010 0.687623450 0.645665110
0.794058140 0.679860530 0.720778290
0.276813330 0.680764060 0.386830110
0.542603830 0.680527610 0.879040730
0.137258440 0.664355430 0.581668050
0.435245160 0.789538790 0.662019020
0.564547890 0.676063590 0.468934520
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)
0.84935117 0.30786351 0.06255057
0.84996610 0.38531242 0.44438517
0.09927367 0.30757950 0.19243800
0.09943655 0.38358071 0.31756452
0.85988227 0.54273525 0.43837787
0.10288128 0.53767394 0.30543947
0.84713178 0.45910934 0.06655358
0.84570366 0.22993465 0.44219858
0.09929127 0.45864886 0.19208610
0.09543868 0.22915860 0.31370916
0.34439483 0.65996918 0.51932275
0.84991903 0.30818697 0.56504480
0.84933149 0.38459446 0.93903520
0.09957575 0.30941367 0.69455983
0.10051629 0.38794839 0.81301285
0.85173962 0.53742762 0.95035010
0.10295703 0.54205927 0.82220444
0.85115271 0.46439309 0.56034277
0.84569486 0.22917452 0.94253372
0.10084328 0.46601753 0.69034247
0.09585966 0.23034478 0.81495170
0.34938863 0.30788997 0.06269433
0.35002295 0.38470560 0.44343174
0.59942855 0.30809801 0.19240699
0.60048459 0.38414556 0.31786910
0.35046051 0.54019955 0.43440800
0.60694077 0.54160427 0.31242366
0.35373045 0.45891658 0.06869125
0.34533243 0.22957774 0.44205122
0.60186250 0.46119772 0.19941933
0.59560377 0.22961616 0.31395343
0.34888226 0.30779906 0.56484195
0.35120490 0.38473036 0.93965531
0.59930573 0.30861223 0.69342751
0.60015710 0.38672359 0.81206924
0.35331920 0.53709163 0.95273864
0.60073267 0.54102165 0.82038798
0.35141065 0.46322903 0.56113844
0.34585156 0.22919734 0.94269050
0.60135184 0.46490201 0.69084472
0.59567301 0.22992942 0.81469275
0.59761517 0.66130799 0.74420225
0.33878642 0.59251307 0.52365005
0.11302623 0.58951809 0.20914531
0.33461900 0.17803924 0.54042171
0.08433960 0.17741014 0.21595179
0.36331461 0.58944069 0.04652950
0.11169430 0.60289473 0.77902878
0.33461333 0.17768332 0.04105471
0.08478617 0.17976602 0.71397668
0.86867896 0.59177674 0.53740923
0.61633684 0.59117890 0.20982749
0.83438102 0.17851631 0.54086841
0.58479223 0.17795736 0.21590895
0.86199945 0.59006500 0.04352348
0.59494500 0.59623498 0.74276428
0.83464468 0.17766751 0.04091135
0.58451793 0.17911179 0.71437699
0.01303583 0.59418370 0.14941688
0.93355343 0.17526359 0.60108668
0.18334580 0.17388549 0.15582207
0.26310846 0.59401915 0.10683016
0.09404381 0.62688947 0.70683065
0.93362822 0.17407035 0.10106191
0.18430385 0.17596969 0.65418472
0.95152957 0.62145715 0.53245435
0.51496721 0.59526201 0.15063367
0.43362166 0.17470986 0.60071769
0.68376514 0.17435139 0.15576329
0.76329617 0.59415831 0.10534352
0.43364133 0.17419342 0.10118641
0.68386320 0.17561920 0.65433809
0.44273621 0.75027241 0.64725473
0.44850001 0.68762345 0.64566511
0.79405814 0.67986053 0.72077829
0.27681333 0.68076406 0.38683011
0.54260383 0.68052761 0.87904073
0.13725844 0.66435543 0.58166805
0.43524516 0.78953879 0.66201902
0.56454789 0.67606359 0.46893452
position of ions in cartesian coordinates (Angst):
6.50866295 7.79701283 0.67787679
6.51337522 9.75849941 4.81591763
0.76074406 7.78981993 2.08550064
0.76199223 9.71464178 3.44152927
6.58936382 13.74542149 4.75081496
0.78838954 13.61723774 3.31012695
6.49165554 11.62749497 0.72125845
6.48071172 5.82337093 4.79222098
0.76087893 11.61583276 2.08168701
0.73135615 5.80371654 3.39974773
2.63913202 16.71451145 5.62803567
6.51301452 7.80520484 6.12353741
6.50851214 9.74031621 10.17656861
0.76305893 7.83627249 7.52712546
0.77026638 9.82525851 8.81083164
6.52696588 13.61099939 10.29919112
0.78897002 13.72830148 8.91044329
6.52246833 11.76131228 6.07258029
6.48064428 5.80411973 10.21448298
0.77277214 11.80245317 7.48142084
0.73458216 5.83375797 8.83184346
2.67740001 7.79768296 0.67943475
2.68226087 9.74313097 4.80558506
4.59348092 7.80295182 2.08516458
4.60157346 9.72894728 3.44483008
2.68561393 13.68120184 4.70779244
4.65104781 13.71677806 3.38581643
2.71067181 11.62261309 0.74442494
2.64631694 5.81433176 4.79062400
4.61213252 11.68038570 2.16115913
4.56417125 5.81530479 3.40239495
2.67351965 7.79538055 6.12133907
2.69131827 9.74375804 10.18328890
4.59253974 7.81597506 7.51485422
4.59906387 9.79423899 8.80060549
2.70752036 13.60249004 10.32507635
4.60347452 13.70202251 8.89075784
2.69289495 11.73183106 6.08120317
2.65029509 5.80469767 10.21618205
4.60821929 11.77420129 7.48686385
4.56470184 5.82323848 8.82903715
4.57958481 16.74841842 8.06511328
2.59615422 15.00610451 5.67493174
0.86613130 14.93025305 2.26656210
2.56421886 4.50905740 5.85669058
0.64630279 4.49312469 2.34032570
2.78411619 14.92829280 0.50425229
0.85592459 15.26903251 8.44253744
2.56417541 4.50004330 0.44492057
0.64972490 4.55279018 7.73755092
6.65677374 14.98745607 5.82404355
4.72305084 14.97231506 2.27395506
6.39394519 4.52113977 5.86153158
4.48132134 4.50698369 2.33986143
6.60558799 14.94410420 0.47167527
4.55912303 15.10036635 8.04952962
6.39596565 4.49964289 0.44336694
4.47921935 4.53622102 7.74188918
0.09989487 15.04841522 1.61926958
7.15391329 4.43876073 6.51413263
1.40499720 4.40385870 1.68868429
2.01622644 15.04424780 1.15774622
0.72066712 15.87672810 7.66010753
7.15448641 4.40854050 1.09523419
1.41233883 4.45664356 7.08956990
7.29166625 15.73914807 5.77034623
3.94624523 15.07572472 1.63245625
3.32288614 4.42473686 6.51013379
5.23976064 4.41565817 1.68804727
5.84921488 15.04777219 1.14163512
3.32303688 4.41165739 1.09658343
5.24051209 4.44776698 7.09123201
3.39273185 19.00154911 7.01446780
3.43690043 17.41488902 6.99724067
6.08494693 17.21828375 7.81126173
2.12124823 17.24116674 4.19217848
4.15802741 17.23517836 9.52639294
1.05182515 16.82559849 6.30368789
3.33532719 19.99601730 7.17447224
4.32618694 17.12212169 5.08196532
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2350
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) : 0.2100560E+04 (-0.1160150E+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 = 23875.73248240
-Hartree energ DENC = -38055.79793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02488222
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00316781
eigenvalues EBANDS = -529.48976610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.56018267 eV
energy without entropy = 2100.55701486 energy(sigma->0) = 2100.55912674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240137E+04 (-0.2150900E+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 = 23875.73248240
-Hartree energ DENC = -38055.79793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02488222
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01683744
eigenvalues EBANDS = -2769.64016244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.57654404 eV
energy without entropy = -139.59338148 energy(sigma->0) = -139.58215652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3263872E+03 (-0.3230405E+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 = 23875.73248240
-Hartree energ DENC = -38055.79793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02488222
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02134230
eigenvalues EBANDS = -3095.98921011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.96377144 eV
energy without entropy = -465.94242914 energy(sigma->0) = -465.95665734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1240140E+02 (-0.1235283E+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 = 23875.73248240
-Hartree energ DENC = -38055.79793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02488222
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02209323
eigenvalues EBANDS = -3108.38985569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.36516796 eV
energy without entropy = -478.34307473 energy(sigma->0) = -478.35780355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4754361E+00 (-0.4752125E+00)
number of electron 325.9999785 magnetization
augmentation part 12.2076968 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42616E+01
rms(prec ) = 0.44530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38055.79793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02488222
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02215895
eigenvalues EBANDS = -3108.86522605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.84060403 eV
energy without entropy = -478.81844508 energy(sigma->0) = -478.83321771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3111814E+02 (-0.1448641E+02)
number of electron 325.9999804 magnetization
augmentation part 9.3826991 magnetization
Broyden mixing:
rms(total) = 0.26925E+01 rms(broyden)= 0.26904E+01
rms(prec ) = 0.27487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38460.43108680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31936790
PAW double counting = 19863.60042450 -19194.63248595
entropy T*S EENTRO = 0.01581348
eigenvalues EBANDS = -2693.20885851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.72246878 eV
energy without entropy = -447.73828226 energy(sigma->0) = -447.72773994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2459771E+00 (-0.3052709E+01)
number of electron 325.9999805 magnetization
augmentation part 9.1084155 magnetization
Broyden mixing:
rms(total) = 0.13417E+01 rms(broyden)= 0.13396E+01
rms(prec ) = 0.14095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.1979 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38507.08892544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13966119
PAW double counting = 26763.60496183 -26094.52099600
entropy T*S EENTRO = -0.00900535
eigenvalues EBANDS = -2650.21654454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.47649171 eV
energy without entropy = -447.46748636 energy(sigma->0) = -447.47348993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2983387E+00 (-0.7563249E+00)
number of electron 325.9999806 magnetization
augmentation part 8.9729489 magnetization
Broyden mixing:
rms(total) = 0.98820E+00 rms(broyden)= 0.98520E+00
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
1.2857 1.2857 0.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38515.39812627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81264926
PAW double counting = 30690.98088161 -30021.60672820
entropy T*S EENTRO = 0.00587695
eigenvalues EBANDS = -2644.58706300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17815305 eV
energy without entropy = -447.18403000 energy(sigma->0) = -447.18011203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1564265E+01 (-0.5937329E+00)
number of electron 325.9999805 magnetization
augmentation part 9.3643249 magnetization
Broyden mixing:
rms(total) = 0.44358E+00 rms(broyden)= 0.43916E+00
rms(prec ) = 0.50542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.2445 0.9752 0.9752 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38528.97475456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05072022
PAW double counting = 32727.69558412 -32058.08436023
entropy T*S EENTRO = -0.03511015
eigenvalues EBANDS = -2630.88032365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61388765 eV
energy without entropy = -445.57877750 energy(sigma->0) = -445.60218427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4772013E+00 (-0.7575967E+00)
number of electron 325.9999807 magnetization
augmentation part 9.0641791 magnetization
Broyden mixing:
rms(total) = 0.60519E+00 rms(broyden)= 0.60113E+00
rms(prec ) = 0.68520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.2881 1.0699 1.0699 0.7189 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38559.83443054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11340527
PAW double counting = 34825.98932080 -34156.58519303
entropy T*S EENTRO = 0.01689411
eigenvalues EBANDS = -2603.40544213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09108892 eV
energy without entropy = -446.10798303 energy(sigma->0) = -446.09672029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.6053455E+00 (-0.2269964E+00)
number of electron 325.9999805 magnetization
augmentation part 9.1990038 magnetization
Broyden mixing:
rms(total) = 0.11356E+00 rms(broyden)= 0.10682E+00
rms(prec ) = 0.11680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.3413 1.0523 1.0523 0.7616 0.7616 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38565.14236583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35925357
PAW double counting = 34810.38689184 -34140.90314609
entropy T*S EENTRO = -0.07451191
eigenvalues EBANDS = -2597.72622163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48574345 eV
energy without entropy = -445.41123154 energy(sigma->0) = -445.46090615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3533654E-01 (-0.2051853E-01)
number of electron 325.9999805 magnetization
augmentation part 9.1555542 magnetization
Broyden mixing:
rms(total) = 0.12921E+00 rms(broyden)= 0.12894E+00
rms(prec ) = 0.14428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.2871 1.2467 1.1915 0.9314 0.9314 0.6003 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38564.85500575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47371848
PAW double counting = 34787.76561149 -34118.24427531
entropy T*S EENTRO = -0.05629516
eigenvalues EBANDS = -2598.21919034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52107999 eV
energy without entropy = -445.46478483 energy(sigma->0) = -445.50231494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2230542E-02 (-0.9946330E-02)
number of electron 325.9999805 magnetization
augmentation part 9.2163877 magnetization
Broyden mixing:
rms(total) = 0.81533E-01 rms(broyden)= 0.80381E-01
rms(prec ) = 0.90477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
2.3052 2.3052 0.9903 0.9903 0.8680 0.8680 0.5834 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38564.84396557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43978401
PAW double counting = 34661.92453285 -33992.35667394
entropy T*S EENTRO = -0.07442437
eigenvalues EBANDS = -2598.22245903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51884945 eV
energy without entropy = -445.44442508 energy(sigma->0) = -445.49404133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1020077E-01 (-0.7668993E-02)
number of electron 325.9999805 magnetization
augmentation part 9.1678460 magnetization
Broyden mixing:
rms(total) = 0.11202E+00 rms(broyden)= 0.11132E+00
rms(prec ) = 0.12709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.5675 2.5675 0.8918 0.8918 0.9601 0.9601 0.8126 0.4983 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38565.40368367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55494924
PAW double counting = 34544.82295683 -33875.23662285
entropy T*S EENTRO = -0.05545042
eigenvalues EBANDS = -2597.82555595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52905022 eV
energy without entropy = -445.47359980 energy(sigma->0) = -445.51056674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4457298E-03 (-0.8565136E-02)
number of electron 325.9999805 magnetization
augmentation part 9.2391201 magnetization
Broyden mixing:
rms(total) = 0.99940E-01 rms(broyden)= 0.98611E-01
rms(prec ) = 0.11446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.6638 2.3484 0.9647 0.9647 1.0354 1.0354 0.6958 0.6958 0.3478 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.15518240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58808009
PAW double counting = 34486.18010668 -33816.56165894
entropy T*S EENTRO = -0.07465897
eigenvalues EBANDS = -2597.11964755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52860449 eV
energy without entropy = -445.45394552 energy(sigma->0) = -445.50371816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4362390E-02 (-0.7948188E-03)
number of electron 325.9999805 magnetization
augmentation part 9.2099448 magnetization
Broyden mixing:
rms(total) = 0.14626E-01 rms(broyden)= 0.13780E-01
rms(prec ) = 0.17293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.9697 2.3382 1.3904 0.9283 0.9283 0.8987 0.8987 0.7208 0.5957 0.3472
0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.78525098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64385029
PAW double counting = 34514.18568513 -33844.58638751
entropy T*S EENTRO = -0.07041453
eigenvalues EBANDS = -2596.52608111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52424210 eV
energy without entropy = -445.45382757 energy(sigma->0) = -445.50077059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2855975E-02 (-0.2070334E-03)
number of electron 325.9999805 magnetization
augmentation part 9.2020356 magnetization
Broyden mixing:
rms(total) = 0.67509E-02 rms(broyden)= 0.64632E-02
rms(prec ) = 0.89442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
3.0001 2.3848 1.3000 1.3000 0.9709 0.9709 0.8073 0.7252 0.7252 0.5959
0.3474 0.4585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38567.24959183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68370867
PAW double counting = 34512.50853741 -33842.91979278
entropy T*S EENTRO = -0.07004938
eigenvalues EBANDS = -2596.09426677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52709807 eV
energy without entropy = -445.45704870 energy(sigma->0) = -445.50374828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1761858E-02 (-0.8485960E-04)
number of electron 325.9999805 magnetization
augmentation part 9.1973346 magnetization
Broyden mixing:
rms(total) = 0.20598E-01 rms(broyden)= 0.20478E-01
rms(prec ) = 0.23478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
3.0264 2.3298 2.0965 1.1377 1.1377 0.9230 0.9230 0.8367 0.7561 0.7561
0.5654 0.3471 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.89201069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67470674
PAW double counting = 34509.07806916 -33839.48600937
entropy T*S EENTRO = -0.06785113
eigenvalues EBANDS = -2596.45012125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52885993 eV
energy without entropy = -445.46100880 energy(sigma->0) = -445.50624289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1897668E-02 (-0.7319074E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2033187 magnetization
Broyden mixing:
rms(total) = 0.35601E-02 rms(broyden)= 0.33665E-02
rms(prec ) = 0.47263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.8911 2.8911 2.4364 0.9598 0.9598 1.1430 0.9841 0.9841 0.7592 0.7592
0.7179 0.6023 0.3472 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.76451460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67586575
PAW double counting = 34510.34726898 -33840.75469911
entropy T*S EENTRO = -0.06957811
eigenvalues EBANDS = -2596.57945712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53075760 eV
energy without entropy = -445.46117949 energy(sigma->0) = -445.50756490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1909447E-02 (-0.4725560E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2058291 magnetization
Broyden mixing:
rms(total) = 0.67831E-02 rms(broyden)= 0.67362E-02
rms(prec ) = 0.78152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
3.1375 3.0951 2.4397 1.1489 1.1489 0.9115 0.9115 1.0257 1.0257 0.7877
0.7877 0.8329 0.5770 0.3471 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.58256432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67458955
PAW double counting = 34513.74557634 -33844.15295869
entropy T*S EENTRO = -0.07016033
eigenvalues EBANDS = -2596.76150620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53266705 eV
energy without entropy = -445.46250671 energy(sigma->0) = -445.50928027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1217232E-02 (-0.6358229E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2005058 magnetization
Broyden mixing:
rms(total) = 0.11953E-01 rms(broyden)= 0.11865E-01
rms(prec ) = 0.13669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
4.6950 2.7138 2.2911 2.2911 1.2762 0.9406 0.9406 0.9514 0.9514 0.7999
0.7999 0.7737 0.7737 0.5884 0.3472 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.36413434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67276369
PAW double counting = 34512.16287540 -33842.57033482
entropy T*S EENTRO = -0.06835298
eigenvalues EBANDS = -2596.98105783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53388428 eV
energy without entropy = -445.46553129 energy(sigma->0) = -445.51109995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3990825E-03 (-0.2742283E-04)
number of electron 325.9999805 magnetization
augmentation part 9.2048706 magnetization
Broyden mixing:
rms(total) = 0.20089E-02 rms(broyden)= 0.18036E-02
rms(prec ) = 0.20341E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
5.6461 2.5300 2.5300 2.4209 1.2284 1.0767 1.0767 0.9196 0.9196 0.9143
0.9143 0.7699 0.7699 0.3472 0.6938 0.5913 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.23430179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66817388
PAW double counting = 34507.76002818 -33838.16511187
entropy T*S EENTRO = -0.06966877
eigenvalues EBANDS = -2597.10775960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53428336 eV
energy without entropy = -445.46461460 energy(sigma->0) = -445.51106044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1940618E-03 (-0.6265852E-05)
number of electron 325.9999805 magnetization
augmentation part 9.2045618 magnetization
Broyden mixing:
rms(total) = 0.10573E-02 rms(broyden)= 0.10563E-02
rms(prec ) = 0.11734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
6.5838 2.7551 2.5179 1.9648 1.4578 1.0094 1.0094 0.9546 0.9546 1.0956
0.9207 0.9207 0.7729 0.7729 0.7156 0.3472 0.5881 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.20094356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67013948
PAW double counting = 34508.95886135 -33839.36364205
entropy T*S EENTRO = -0.06951710
eigenvalues EBANDS = -2597.14373214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53447742 eV
energy without entropy = -445.46496032 energy(sigma->0) = -445.51130506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9826396E-04 (-0.1834294E-05)
number of electron 325.9999805 magnetization
augmentation part 9.2051856 magnetization
Broyden mixing:
rms(total) = 0.20120E-02 rms(broyden)= 0.19990E-02
rms(prec ) = 0.23097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
6.8227 2.8841 2.4452 2.0322 2.0322 1.0333 1.0333 1.1264 0.9293 0.9293
0.9555 0.9555 0.7693 0.7693 0.8303 0.3472 0.7085 0.5891 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.17915143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67029245
PAW double counting = 34511.61342850 -33842.01841801
entropy T*S EENTRO = -0.06973122
eigenvalues EBANDS = -2597.16535257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53457569 eV
energy without entropy = -445.46484446 energy(sigma->0) = -445.51133195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6445341E-04 (-0.1462412E-05)
number of electron 325.9999805 magnetization
augmentation part 9.2042148 magnetization
Broyden mixing:
rms(total) = 0.39847E-03 rms(broyden)= 0.36692E-03
rms(prec ) = 0.44225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
7.1537 2.9823 2.2896 2.0761 2.0761 1.3896 1.0289 1.0289 0.9408 0.9408
1.0131 1.0131 0.7713 0.7713 0.3472 0.8544 0.7435 0.7435 0.5885 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.17691703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67217629
PAW double counting = 34513.54074979 -33843.94673517
entropy T*S EENTRO = -0.06953920
eigenvalues EBANDS = -2597.16873142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53464014 eV
energy without entropy = -445.46510093 energy(sigma->0) = -445.51146040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3927830E-04 (-0.4285957E-06)
number of electron 325.9999805 magnetization
augmentation part 9.2042249 magnetization
Broyden mixing:
rms(total) = 0.36988E-03 rms(broyden)= 0.36968E-03
rms(prec ) = 0.40849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.5214 3.3126 2.4799 2.2972 1.7876 1.7876 1.0331 1.0331 0.9294 0.9294
1.0981 1.0981 0.3472 0.7716 0.7716 0.8943 0.8943 0.4421 0.5884 0.7198
0.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.14020728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67125591
PAW double counting = 34513.20202198 -33843.60794613
entropy T*S EENTRO = -0.06957519
eigenvalues EBANDS = -2597.20458531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53467942 eV
energy without entropy = -445.46510423 energy(sigma->0) = -445.51148769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2741133E-04 (-0.2141173E-06)
number of electron 325.9999805 magnetization
augmentation part 9.2040733 magnetization
Broyden mixing:
rms(total) = 0.44188E-03 rms(broyden)= 0.43863E-03
rms(prec ) = 0.50898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.5748 3.3489 2.5429 2.5429 1.7905 1.7905 1.0591 1.0591 1.0751 1.0751
0.9304 0.9304 1.0026 0.3472 0.8475 0.8475 0.7740 0.7740 0.4421 0.5886
0.7176 0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.09920609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67025435
PAW double counting = 34512.89573607 -33843.30144323
entropy T*S EENTRO = -0.06951706
eigenvalues EBANDS = -2597.24488747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53470683 eV
energy without entropy = -445.46518977 energy(sigma->0) = -445.51153448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9719843E-05 (-0.1204949E-06)
number of electron 325.9999805 magnetization
augmentation part 9.2040733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23875.73248240
-Hartree energ DENC = -38566.07941509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66963611
PAW double counting = 34512.21289218 -33842.61840510
entropy T*S EENTRO = -0.06957039
eigenvalues EBANDS = -2597.26421087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53471655 eV
energy without entropy = -445.46514616 energy(sigma->0) = -445.51152642
--------------------------------------------------------------------------------------------------------
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 -89.8515 2 -89.8640 3 -89.8487 4 -89.8471 5 -89.9753
6 -89.9633 7 -89.7191 8 -90.2006 9 -89.7237 10 -90.1930
11 -90.2937 12 -89.8237 13 -89.8599 14 -89.8495 15 -89.9379
16 -90.0852 17 -90.0912 18 -89.8370 19 -90.1844 20 -89.8811
21 -90.1985 22 -89.8527 23 -89.8748 24 -89.8532 25 -89.8335
26 -89.9666 27 -90.0265 28 -89.7206 29 -90.2017 30 -89.7426
31 -90.1970 32 -89.8249 33 -89.8705 34 -89.8341 35 -89.9043
36 -90.0709 37 -90.2277 38 -89.8532 39 -90.1852 40 -89.8952
41 -90.1964 42 -90.3475 43 -76.1982 44 -76.7688 45 -76.9737
46 -76.9759 47 -76.7235 48 -76.3078 49 -76.9778 50 -76.9813
51 -76.3782 52 -76.7665 53 -76.9695 54 -76.9762 55 -76.7652
56 -76.6645 57 -76.9780 58 -76.9713 59 -39.9705 60 -40.2840
61 -40.3127 62 -39.8474 63 -39.7011 64 -40.3093 65 -40.2851
66 -40.0471 67 -39.9075 68 -40.2922 69 -40.3095 70 -39.8801
71 -40.3120 72 -40.2788 73 -37.2671 74 -68.5155 75 -80.5650
76 -79.8550 77 -80.4504 78 -80.1725 79 -77.7245 80 -79.4375
E-fermi : -0.8856 XC(G=0): -5.5306 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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161 -1.0871 2.05174
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163 -0.8772 0.92849
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181 1.7010 -0.00000
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184 2.0725 -0.00000
185 2.1321 -0.00000
186 2.2150 -0.00000
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200 3.0911 -0.00000
201 3.1683 -0.00000
202 3.1837 -0.00000
203 3.1916 -0.00000
204 3.2224 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4510 2.00000
3 -24.4276 2.00000
4 -23.8054 2.00000
5 -22.9529 2.00000
6 -21.8508 2.00000
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16 -20.8239 2.00000
17 -20.7106 2.00000
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20 -20.5597 2.00000
21 -20.4156 2.00000
22 -20.1115 2.00000
23 -15.2657 2.00000
24 -11.8355 2.00000
25 -11.8330 2.00000
26 -11.2038 2.00000
27 -11.1926 2.00000
28 -10.9627 2.00000
29 -10.9485 2.00000
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31 -10.8276 2.00000
32 -10.6983 2.00000
33 -10.6572 2.00000
34 -10.5332 2.00000
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36 -10.3231 2.00000
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100 -4.9075 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 30088.93571-35816.83951 29603.57055 91.05479 42.05590 28.31039
Hartree 34484.94405-29438.88173 33519.93555 29.26788 46.36211 30.79232
E(xc) -1327.82222 -1329.32243 -1327.13197 0.29947 -0.11110 -0.19858
Local -68834.03633 60987.01280-67342.98329 -118.11089 -92.44719 -66.94628
n-local 891.22191 906.68875 909.20954 -0.71613 0.41025 3.52192
augment -22.57280 -20.33797 -24.53760 -0.38721 -0.06053 1.07539
Kinetic 4567.01141 4545.22047 4499.34126 -3.49165 4.12864 3.25049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7616092 -21.9029565 -18.0393129 -2.0837501 0.3380699 -0.1943482
in kB -5.9124616 -16.6847347 -13.7415764 -1.5873116 0.2575272 -0.1480462
external PRESSURE = -12.1129242 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.147E-04 0.244E-03 0.560E-05
-.737E+00 -.636E+02 0.867E+01 0.977E+00 0.588E+02 -.930E+01 -.340E+00 0.578E+01 0.988E+00 -.590E-04 0.671E-03 0.412E-04
0.383E+02 -.572E+03 -.751E+02 -.435E+02 0.585E+03 0.761E+02 0.500E+01 -.130E+02 -.924E+00 -.536E-03 -.364E-03 0.342E-03
-.205E+03 -.812E+03 -.683E+02 0.250E+03 0.827E+03 0.605E+02 -.445E+02 -.157E+02 0.780E+01 0.185E-02 -.175E-02 0.913E-03
0.111E+03 -.829E+03 0.346E+03 -.125E+03 0.846E+03 -.386E+03 0.137E+02 -.163E+02 0.406E+02 -.122E-02 -.152E-02 -.105E-02
0.483E+02 -.802E+03 -.328E+03 -.616E+02 0.818E+03 0.371E+03 0.135E+02 -.163E+02 -.429E+02 0.635E-03 -.190E-02 0.192E-02
0.186E+03 -.755E+03 -.236E+02 -.213E+03 0.765E+03 0.331E+02 0.268E+02 -.978E+01 -.953E+01 -.225E-02 -.220E-02 -.467E-03
0.197E+02 -.830E+03 -.368E+02 -.223E+02 0.873E+03 0.438E+02 0.262E+01 -.435E+02 -.722E+01 -.222E-03 0.212E-02 0.261E-03
-.231E+03 -.748E+03 0.249E+03 0.256E+03 0.757E+03 -.259E+03 -.262E+02 -.967E+01 0.994E+01 0.110E-02 -.199E-02 -.342E-02
-----------------------------------------------------------------------------------------------
-.904E+02 0.639E+02 0.425E+02 -.568E-13 0.171E-11 0.114E-12 0.905E+02 -.638E+02 -.425E+02 -.117E-02 -.361E-01 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50866 7.79701 0.67788 0.001677 0.000137 -0.009343
6.51338 9.75850 4.81592 -0.000102 -0.004167 -0.004559
0.76074 7.78982 2.08550 0.000699 -0.000896 0.014401
0.76199 9.71464 3.44153 -0.003843 -0.003860 0.001195
6.58936 13.74542 4.75081 -0.046341 -0.047567 0.052559
0.78839 13.61724 3.31013 0.030344 0.000731 -0.017571
6.49166 11.62749 0.72126 0.008841 -0.022507 -0.012254
6.48071 5.82337 4.79222 0.000716 -0.003937 0.008222
0.76088 11.61583 2.08169 -0.000452 0.011017 0.024228
0.73136 5.80372 3.39975 0.002634 0.000331 -0.008238
2.63913 16.71451 5.62804 0.550597 -0.218592 -0.112863
6.51301 7.80520 6.12354 0.001212 -0.005438 -0.008808
6.50851 9.74032 10.17657 0.009209 -0.001478 0.003594
0.76306 7.83627 7.52713 0.002408 -0.005293 0.011198
0.77027 9.82526 8.81083 -0.010411 -0.014179 0.007363
6.52697 13.61100 10.29919 0.012944 -0.022907 0.044760
0.78897 13.72830 8.91044 -0.003027 0.055023 -0.069310
6.52247 11.76131 6.07258 -0.007472 0.005328 -0.027258
6.48064 5.80412 10.21448 0.001446 0.003674 0.007442
0.77277 11.80245 7.48142 0.003862 0.049820 0.040370
0.73458 5.83376 8.83184 0.000791 0.000510 -0.009993
2.67740 7.79768 0.67943 0.001173 -0.001231 -0.010044
2.68226 9.74313 4.80559 -0.000695 0.028172 0.000623
4.59348 7.80295 2.08516 0.003253 -0.001597 0.017218
4.60157 9.72895 3.44483 0.005154 -0.024843 0.015606
2.68561 13.68120 4.70779 0.119104 0.329527 0.155768
4.65105 13.71678 3.38582 -0.023889 -0.052896 -0.077791
2.71067 11.62261 0.74442 -0.003639 0.003129 -0.017147
2.64632 5.81433 4.79062 0.001982 0.001796 0.007547
4.61213 11.68039 2.16116 0.025690 -0.058885 -0.051875
4.56417 5.81530 3.40239 0.000477 0.004020 -0.010363
2.67352 7.79538 6.12134 0.003805 0.005015 -0.015735
2.69132 9.74376 10.18329 -0.009943 0.005222 0.009720
4.59254 7.81598 7.51485 0.000020 0.002001 0.017878
4.59906 9.79424 8.80061 0.002785 -0.003276 -0.000273
2.70752 13.60249 10.32508 -0.015086 -0.017835 0.035716
4.60347 13.70202 8.89076 -0.013275 -0.105717 0.013730
2.69289 11.73183 6.08120 -0.010428 0.119113 -0.037927
2.65030 5.80470 10.21618 0.000663 0.000858 0.006546
4.60822 11.77420 7.48686 0.004929 -0.010566 0.033182
4.56470 5.82324 8.82904 0.003088 -0.001236 -0.009256
4.57958 16.74842 8.06511 -0.242540 0.190413 -0.052734
2.59615 15.00610 5.67493 0.370448 0.576096 -0.325018
0.86613 14.93025 2.26656 -0.017159 0.006905 -0.033604
2.56422 4.50906 5.85669 0.004185 0.007287 0.000250
0.64630 4.49312 2.34033 0.002492 0.000980 -0.000921
2.78412 14.92829 0.50425 0.007531 -0.006311 0.013764
0.85592 15.26903 8.44254 -0.021611 0.434776 -0.286387
2.56418 4.50004 0.44492 0.002448 -0.000510 0.001985
0.64972 4.55279 7.73755 0.002222 0.001223 -0.002765
6.65677 14.98746 5.82404 0.059744 -0.008161 0.012652
4.72305 14.97232 2.27396 -0.034328 0.016164 0.032482
6.39395 4.52114 5.86153 0.004155 -0.001095 -0.000786
4.48132 4.50698 2.33986 0.003536 0.002329 0.000879
6.60559 14.94410 0.47168 -0.048215 -0.001594 0.036480
4.55912 15.10037 8.04953 0.109214 0.119023 0.043517
6.39597 4.49964 0.44337 0.002414 0.000797 0.000776
4.47922 4.53622 7.74189 0.003283 -0.001210 -0.000936
0.09989 15.04842 1.61927 0.006113 -0.004221 0.010879
7.15391 4.43876 6.51413 -0.000238 -0.000097 -0.001376
1.40500 4.40386 1.68868 -0.000280 -0.001542 0.000963
2.01623 15.04425 1.15775 0.022707 -0.004448 -0.021128
0.72067 15.87673 7.66011 0.204923 -0.438386 0.278346
7.15449 4.40854 1.09523 0.000017 -0.002661 -0.001789
1.41234 4.45664 7.08957 -0.001299 -0.001369 0.001852
7.29167 15.73915 5.77035 -0.070775 0.017812 -0.101659
3.94625 15.07572 1.63246 0.016561 -0.015579 0.064723
3.32289 4.42474 6.51013 0.000924 0.000502 -0.002958
5.23976 4.41566 1.68805 -0.000312 -0.000318 0.001037
5.84921 15.04777 1.14164 0.015630 0.021334 -0.019060
3.32304 4.41166 1.09658 -0.000986 -0.000741 0.000085
5.24051 4.44777 7.09123 -0.000742 -0.003507 0.001810
3.39273 19.00155 7.01447 -0.100658 0.956683 0.354839
3.43690 17.41489 6.99724 -0.203315 0.064402 0.084950
6.08495 17.21828 7.81126 -0.226714 -0.064228 0.017568
2.12125 17.24117 4.19218 -0.174134 -0.066604 0.127093
4.15803 17.23518 9.52639 0.162719 -0.116158 0.116768
1.05183 16.82560 6.30369 0.114987 0.020885 -0.053869
3.33533 19.99602 7.17447 0.061906 -0.806692 -0.221849
4.32619 17.12212 5.08197 -0.685753 -0.888699 -0.095116
-----------------------------------------------------------------------------------
total drift: 0.053885 -0.020174 0.063180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5347165488 eV
energy without entropy= -445.4651461598 energy(sigma->0) = -445.51152642
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.922 0.170 1.796
6 0.711 0.927 0.153 1.792
7 0.726 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.594 0.871 0.435 1.900
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.706 0.909 0.186 1.801
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.918 0.172 1.794
27 0.712 0.912 0.151 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.931 0.058 1.717
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.913 0.154 1.782
37 0.707 0.908 0.173 1.787
38 0.726 0.920 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.950 0.483 2.060
43 1.241 2.942 0.005 4.189
44 1.247 2.937 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.235 2.962 0.007 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.132
74 1.018 2.054 0.007 3.079
75 1.475 3.747 0.006 5.227
76 1.474 3.749 0.005 5.228
77 1.475 3.747 0.006 5.228
78 1.470 3.745 0.003 5.219
79 1.472 3.731 0.006 5.208
80 1.484 3.675 0.003 5.162
--------------------------------------------------
tot 61.79 110.26 5.00 177.05
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 795.186
User time (sec): 793.358
System time (sec): 1.828
Elapsed time (sec): 795.304
Maximum memory used (kb): 1579892.
Average memory used (kb): N/A
Minor page faults: 177232
Major page faults: 0
Voluntary context switches: 8507