./iterations/neb0_image06_iter48_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 18:57:46
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 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.35 9 2.36
7 0.850 0.459 0.066- 13 2.35 9 2.35 30 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 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.78
12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.37 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.34 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.069- 36 2.34 33 2.35 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.460 0.194- 25 2.35 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 2.36 14 2.36 29 2.40
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.350 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.601 0.464 0.690- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.61 74 1.81
43 0.356 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.142 0.603 0.769- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.61 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.621 0.520- 51 0.97
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.432 0.754 0.656- 79 0.96
74 0.472 0.688 0.618- 80 1.47 11 1.78 42 1.81
75 0.796 0.680 0.717- 42 1.60
76 0.312 0.680 0.385- 11 1.59
77 0.540 0.683 0.868- 42 1.59
78 0.127 0.670 0.573- 11 1.61
79 0.430 0.791 0.666- 73 0.96
80 0.599 0.701 0.521- 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)
0.849110610 0.307627210 0.063459390
0.849827470 0.385176070 0.443883960
0.099056690 0.307442350 0.192149810
0.099101030 0.383562750 0.318323010
0.856386410 0.540617370 0.436822940
0.102892320 0.537607620 0.307345740
0.849780060 0.458916920 0.066066200
0.845332720 0.229708210 0.441959310
0.099829490 0.458653910 0.191853200
0.095168670 0.228964550 0.314081660
0.317806390 0.655540720 0.520571600
0.849401830 0.307985950 0.565510820
0.849479530 0.384175480 0.938303160
0.099343680 0.308957970 0.693472140
0.100090850 0.387404300 0.813508050
0.850190470 0.537709630 0.948095070
0.103660720 0.542322040 0.825808500
0.850975870 0.463838100 0.563442130
0.845324590 0.228955690 0.942398910
0.099798350 0.466487510 0.691734590
0.095524740 0.229973720 0.815190510
0.349120710 0.307643470 0.063515820
0.349077540 0.385585630 0.443454420
0.599092340 0.307719730 0.192170990
0.599903750 0.383802790 0.318862210
0.354722620 0.537994170 0.429894650
0.607800180 0.538957770 0.309174980
0.351591970 0.458511200 0.068645760
0.345226260 0.229572840 0.441754660
0.601785220 0.459503600 0.194051040
0.595343520 0.229279470 0.314169310
0.348891440 0.308072970 0.565094760
0.350095810 0.384347840 0.939081690
0.599021690 0.308370290 0.692878600
0.599461980 0.386294510 0.813285220
0.349632190 0.536391620 0.951826280
0.597253840 0.538882020 0.825292510
0.349726870 0.464187790 0.564058730
0.345505860 0.228932830 0.942542440
0.600508950 0.464447330 0.690416100
0.595323230 0.229655120 0.814952820
0.602401130 0.658779680 0.739293740
0.356263280 0.592997690 0.518855040
0.111378280 0.590133340 0.211543040
0.334579450 0.178057270 0.540616910
0.084221040 0.177130930 0.216130090
0.364410510 0.589174290 0.046373070
0.141549820 0.602648230 0.768550800
0.334359920 0.177272600 0.040929680
0.084571160 0.179175130 0.714364300
0.857682710 0.592507660 0.533169990
0.613725300 0.591368250 0.213198440
0.834321950 0.178256220 0.540946240
0.584585160 0.177523630 0.216033930
0.861094570 0.590253080 0.044084050
0.593721210 0.595349130 0.742907510
0.834484720 0.177298540 0.040774610
0.584465130 0.178668160 0.714679600
0.012208030 0.593198360 0.150292060
0.933417270 0.175237900 0.601326290
0.183099660 0.173830030 0.155797880
0.263853140 0.593641510 0.105464120
0.052422440 0.620369510 0.720121060
0.933331700 0.173953880 0.101121660
0.183938300 0.175729910 0.654316700
0.940566020 0.621105680 0.519973400
0.513656920 0.593735770 0.152337280
0.433597150 0.174840620 0.600972950
0.683437860 0.174177700 0.155703700
0.762080030 0.594019390 0.104980410
0.433244200 0.174025630 0.101263840
0.683679220 0.175447080 0.654433850
0.431692860 0.753600220 0.656485930
0.472226620 0.687553250 0.617816280
0.796445670 0.679720170 0.716850850
0.312363330 0.679897520 0.385342260
0.539749560 0.682591810 0.867606080
0.126581010 0.669552900 0.573224260
0.430153690 0.791273650 0.666184640
0.599314270 0.700556950 0.521081080
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)
0.84911061 0.30762721 0.06345939
0.84982747 0.38517607 0.44388396
0.09905669 0.30744235 0.19214981
0.09910103 0.38356275 0.31832301
0.85638641 0.54061737 0.43682294
0.10289232 0.53760762 0.30734574
0.84978006 0.45891692 0.06606620
0.84533272 0.22970821 0.44195931
0.09982949 0.45865391 0.19185320
0.09516867 0.22896455 0.31408166
0.31780639 0.65554072 0.52057160
0.84940183 0.30798595 0.56551082
0.84947953 0.38417548 0.93830316
0.09934368 0.30895797 0.69347214
0.10009085 0.38740430 0.81350805
0.85019047 0.53770963 0.94809507
0.10366072 0.54232204 0.82580850
0.85097587 0.46383810 0.56344213
0.84532459 0.22895569 0.94239891
0.09979835 0.46648751 0.69173459
0.09552474 0.22997372 0.81519051
0.34912071 0.30764347 0.06351582
0.34907754 0.38558563 0.44345442
0.59909234 0.30771973 0.19217099
0.59990375 0.38380279 0.31886221
0.35472262 0.53799417 0.42989465
0.60780018 0.53895777 0.30917498
0.35159197 0.45851120 0.06864576
0.34522626 0.22957284 0.44175466
0.60178522 0.45950360 0.19405104
0.59534352 0.22927947 0.31416931
0.34889144 0.30807297 0.56509476
0.35009581 0.38434784 0.93908169
0.59902169 0.30837029 0.69287860
0.59946198 0.38629451 0.81328522
0.34963219 0.53639162 0.95182628
0.59725384 0.53888202 0.82529251
0.34972687 0.46418779 0.56405873
0.34550586 0.22893283 0.94254244
0.60050895 0.46444733 0.69041610
0.59532323 0.22965512 0.81495282
0.60240113 0.65877968 0.73929374
0.35626328 0.59299769 0.51885504
0.11137828 0.59013334 0.21154304
0.33457945 0.17805727 0.54061691
0.08422104 0.17713093 0.21613009
0.36441051 0.58917429 0.04637307
0.14154982 0.60264823 0.76855080
0.33435992 0.17727260 0.04092968
0.08457116 0.17917513 0.71436430
0.85768271 0.59250766 0.53316999
0.61372530 0.59136825 0.21319844
0.83432195 0.17825622 0.54094624
0.58458516 0.17752363 0.21603393
0.86109457 0.59025308 0.04408405
0.59372121 0.59534913 0.74290751
0.83448472 0.17729854 0.04077461
0.58446513 0.17866816 0.71467960
0.01220803 0.59319836 0.15029206
0.93341727 0.17523790 0.60132629
0.18309966 0.17383003 0.15579788
0.26385314 0.59364151 0.10546412
0.05242244 0.62036951 0.72012106
0.93333170 0.17395388 0.10112166
0.18393830 0.17572991 0.65431670
0.94056602 0.62110568 0.51997340
0.51365692 0.59373577 0.15233728
0.43359715 0.17484062 0.60097295
0.68343786 0.17417770 0.15570370
0.76208003 0.59401939 0.10498041
0.43324420 0.17402563 0.10126384
0.68367922 0.17544708 0.65443385
0.43169286 0.75360022 0.65648593
0.47222662 0.68755325 0.61781628
0.79644567 0.67972017 0.71685085
0.31236333 0.67989752 0.38534226
0.53974956 0.68259181 0.86760608
0.12658101 0.66955290 0.57322426
0.43015369 0.79127365 0.66618464
0.59931427 0.70055695 0.52108108
position of ions in cartesian coordinates (Angst):
6.50681952 7.79102825 0.68772591
6.51231289 9.75504618 4.81048588
0.75908132 7.78634644 2.08237745
0.75942110 9.71418692 3.44974922
6.56257470 13.69178364 4.73396377
0.78847414 13.61555811 3.33078569
6.51194958 11.62262170 0.71597659
6.47786917 5.81763607 4.78962795
0.76500336 11.61596066 2.07916301
0.72928704 5.79880199 3.40378461
2.43538215 16.60235538 5.64156978
6.50905116 7.80011377 6.12858779
6.50964659 9.72970504 10.16863530
0.76128055 7.82473134 7.51533788
0.76700619 9.81147878 8.81619825
6.51509459 13.61814163 10.27475278
0.79436246 13.73495645 8.94950142
6.52111319 11.74725649 6.10616886
6.47780687 5.79857760 10.21302201
0.76476474 11.81435598 7.49650760
0.73201564 5.82436043 8.83443151
2.67534691 7.79144005 0.68833746
2.67501610 9.76541878 4.80583085
4.59090451 7.79337143 2.08260698
4.59712243 9.72026622 3.45559267
2.71827491 13.62534795 4.65888009
4.65763356 13.64975227 3.35060964
2.69428443 11.61234635 0.74393195
2.64550335 5.81420766 4.78741011
4.61154032 11.63748007 2.10298157
4.56217693 5.80677771 3.40473450
2.67358999 7.80231765 6.12407884
2.68281920 9.73407027 10.17707244
4.59036311 7.80984764 7.50890554
4.59373710 9.78337202 8.81378338
2.67926644 13.58476145 10.31518887
4.57681590 13.64783381 8.94390951
2.67999198 11.75611281 6.11285111
2.64764596 5.79799864 10.21457748
4.60176013 11.76268597 7.48221878
4.56202144 5.81629150 8.83185560
4.61626010 16.68438593 8.01191848
2.73008114 15.01837810 5.62296697
0.85350290 14.94583500 2.29254693
2.56391578 4.50951403 5.85880601
0.64539425 4.48605336 2.34225798
2.79251418 14.92154590 0.50255702
1.08471043 15.26278960 8.32898484
2.56223350 4.48964132 0.44356558
0.64807726 4.53782518 7.74175165
6.57250838 15.00596750 5.77810181
4.70303835 14.97711057 2.31048693
6.39349254 4.51455268 5.86237505
4.47973454 4.49599896 2.34121587
6.59865380 14.94886755 0.47775031
4.54974500 15.07793114 8.05108184
6.39473986 4.49029828 0.44188505
4.47881474 4.52498555 7.74516864
0.09355135 15.02346031 1.62875413
7.15286988 4.43811010 6.51672935
1.40311100 4.40245411 1.68842213
2.02193300 15.03468361 1.14294209
0.40171840 15.71160228 7.80413916
7.15221415 4.40559076 1.09588172
1.40953759 4.45057085 7.09100020
7.20765147 15.73024667 5.63508693
3.93620434 15.03707086 1.65091871
3.32269832 4.42804851 6.51290011
5.23725266 4.41125927 1.68740148
5.83989548 15.04425388 1.13770000
3.31999363 4.40740791 1.09742256
5.23910223 4.44340784 7.09226979
3.30810556 19.08582989 7.11450871
3.61871981 17.41311112 6.69543566
6.10324281 17.21472897 7.76869904
2.39367143 17.21922057 4.17605426
4.13615485 17.28745670 9.40247267
0.97000294 16.95723066 6.21218034
3.29631074 20.03995471 7.21961615
4.59260518 17.74244543 5.64709115
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2368
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) : 0.2100487E+04 (-0.1160304E+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 = 23411.08504601
-Hartree energ DENC = -37589.36781229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31698825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03275436
eigenvalues EBANDS = -531.60177713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.48704336 eV
energy without entropy = 2100.51979772 energy(sigma->0) = 2100.49796148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2238545E+04 (-0.2150276E+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 = 23411.08504601
-Hartree energ DENC = -37589.36781229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31698825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00676743
eigenvalues EBANDS = -2770.18586731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.05752503 eV
energy without entropy = -138.06429246 energy(sigma->0) = -138.05978084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3243609E+03 (-0.3212082E+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 = 23411.08504601
-Hartree energ DENC = -37589.36781229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31698825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00335394
eigenvalues EBANDS = -3094.54332122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.41839242 eV
energy without entropy = -462.42174637 energy(sigma->0) = -462.41951040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1234414E+02 (-0.1228549E+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 = 23411.08504601
-Hartree energ DENC = -37589.36781229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31698825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355542
eigenvalues EBANDS = -3106.88766575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.76253548 eV
energy without entropy = -474.76609090 energy(sigma->0) = -474.76372062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4683160E+00 (-0.4678017E+00)
number of electron 325.9999961 magnetization
augmentation part 11.8179696 magnetization
Broyden mixing:
rms(total) = 0.41992E+01 rms(broyden)= 0.41951E+01
rms(prec ) = 0.43538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -37589.36781229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31698825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356432
eigenvalues EBANDS = -3107.35599064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.23085147 eV
energy without entropy = -475.23441579 energy(sigma->0) = -475.23203958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2926232E+02 (-0.1258666E+02)
number of electron 325.9999957 magnetization
augmentation part 9.4751159 magnetization
Broyden mixing:
rms(total) = 0.24767E+01 rms(broyden)= 0.24758E+01
rms(prec ) = 0.25034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -37980.71244129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16681160
PAW double counting = 19860.02168899 -19190.54772740
entropy T*S EENTRO = 0.00408912
eigenvalues EBANDS = -2705.86787248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96853124 eV
energy without entropy = -445.97262037 energy(sigma->0) = -445.96989428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1662581E+00 (-0.1592542E+01)
number of electron 325.9999956 magnetization
augmentation part 8.9166797 magnetization
Broyden mixing:
rms(total) = 0.10490E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
1.1962 1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38048.03413965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98401760
PAW double counting = 28147.34369324 -27477.90359611
entropy T*S EENTRO = 0.00339830
eigenvalues EBANDS = -2644.49508291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13478931 eV
energy without entropy = -446.13818762 energy(sigma->0) = -446.13592208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5045311E+00 (-0.1868381E+00)
number of electron 325.9999958 magnetization
augmentation part 9.1430838 magnetization
Broyden mixing:
rms(total) = 0.44833E+00 rms(broyden)= 0.44829E+00
rms(prec ) = 0.46190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0394 1.0394 2.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38062.01902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87772318
PAW double counting = 31453.25441184 -30783.55590810
entropy T*S EENTRO = 0.00323519
eigenvalues EBANDS = -2632.15761745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63025818 eV
energy without entropy = -445.63349337 energy(sigma->0) = -445.63133658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5340786E-01 (-0.5215952E-01)
number of electron 325.9999958 magnetization
augmentation part 9.1975508 magnetization
Broyden mixing:
rms(total) = 0.84475E-01 rms(broyden)= 0.84444E-01
rms(prec ) = 0.89791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.5065 1.0921 1.0921 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38109.16440529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06394947
PAW double counting = 34485.10768589 -33815.62460138
entropy T*S EENTRO = 0.00326395
eigenvalues EBANDS = -2588.92966317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57685033 eV
energy without entropy = -445.58011427 energy(sigma->0) = -445.57793831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9124099E-02 (-0.1292407E-01)
number of electron 325.9999958 magnetization
augmentation part 9.1540268 magnetization
Broyden mixing:
rms(total) = 0.50390E-01 rms(broyden)= 0.50348E-01
rms(prec ) = 0.54070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.3884 1.7823 0.9928 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38119.85317502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81042882
PAW double counting = 34869.33209236 -34199.79984962
entropy T*S EENTRO = 0.00325428
eigenvalues EBANDS = -2579.04564547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58597442 eV
energy without entropy = -445.58922871 energy(sigma->0) = -445.58705918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4187078E-02 (-0.2124494E-02)
number of electron 325.9999958 magnetization
augmentation part 9.1694315 magnetization
Broyden mixing:
rms(total) = 0.18412E-01 rms(broyden)= 0.18395E-01
rms(prec ) = 0.22172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
2.5424 1.9296 1.1447 0.9806 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38118.53331146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66391691
PAW double counting = 34713.14820950 -34043.49189434
entropy T*S EENTRO = 0.00323795
eigenvalues EBANDS = -2580.34724027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59016150 eV
energy without entropy = -445.59339945 energy(sigma->0) = -445.59124082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2384868E-02 (-0.5938312E-03)
number of electron 325.9999958 magnetization
augmentation part 9.1720567 magnetization
Broyden mixing:
rms(total) = 0.11275E-01 rms(broyden)= 0.11271E-01
rms(prec ) = 0.14551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.8284 2.4450 0.9424 1.1227 1.1227 1.0546 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38121.25843316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83910889
PAW double counting = 34721.92176860 -34052.27042080
entropy T*S EENTRO = 0.00323724
eigenvalues EBANDS = -2577.79472736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59254637 eV
energy without entropy = -445.59578361 energy(sigma->0) = -445.59362545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2586786E-02 (-0.3532209E-03)
number of electron 325.9999958 magnetization
augmentation part 9.1655938 magnetization
Broyden mixing:
rms(total) = 0.71266E-02 rms(broyden)= 0.71192E-02
rms(prec ) = 0.93732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.6937 2.3151 1.0516 1.0516 1.0840 1.0840 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38123.18467481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94266134
PAW double counting = 34705.97956663 -34036.32093847
entropy T*S EENTRO = 0.00323252
eigenvalues EBANDS = -2575.98190058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59513316 eV
energy without entropy = -445.59836567 energy(sigma->0) = -445.59621066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7311582E-03 (-0.6025955E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1682621 magnetization
Broyden mixing:
rms(total) = 0.50442E-02 rms(broyden)= 0.50417E-02
rms(prec ) = 0.74804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.7709 2.2118 1.4984 1.1172 1.1172 1.0170 1.0170 0.9841 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.94713478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93036816
PAW double counting = 34699.56919870 -34029.91278781
entropy T*S EENTRO = 0.00323275
eigenvalues EBANDS = -2576.20566155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59586431 eV
energy without entropy = -445.59909706 energy(sigma->0) = -445.59694190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1675988E-02 (-0.4195237E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1685799 magnetization
Broyden mixing:
rms(total) = 0.30392E-02 rms(broyden)= 0.30366E-02
rms(prec ) = 0.51637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
3.4093 2.4161 2.2326 0.9952 0.9952 1.0648 1.0648 1.1319 0.8899 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38123.27845668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95286387
PAW double counting = 34692.90545666 -34023.25804188
entropy T*S EENTRO = 0.00323272
eigenvalues EBANDS = -2575.88951521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59754030 eV
energy without entropy = -445.60077302 energy(sigma->0) = -445.59861787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2699442E-02 (-0.4702355E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1688950 magnetization
Broyden mixing:
rms(total) = 0.28436E-02 rms(broyden)= 0.28423E-02
rms(prec ) = 0.35906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
3.8921 2.6002 2.3490 0.9884 0.9884 1.0572 1.0572 1.0807 1.0807 0.8846
0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38123.45293938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96514724
PAW double counting = 34680.07061725 -34010.42584799
entropy T*S EENTRO = 0.00323121
eigenvalues EBANDS = -2575.72736829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60023974 eV
energy without entropy = -445.60347096 energy(sigma->0) = -445.60131681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1094574E-02 (-0.3029482E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1703994 magnetization
Broyden mixing:
rms(total) = 0.19864E-02 rms(broyden)= 0.19847E-02
rms(prec ) = 0.23973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
4.2548 2.6011 2.3836 1.1851 1.1851 1.0537 1.0537 1.0306 0.9985 0.9985
0.8544 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38123.22254663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95943944
PAW double counting = 34683.15463279 -34013.50825299
entropy T*S EENTRO = 0.00323111
eigenvalues EBANDS = -2575.95475826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60133432 eV
energy without entropy = -445.60456543 energy(sigma->0) = -445.60241136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5316119E-03 (-0.1392402E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1700720 magnetization
Broyden mixing:
rms(total) = 0.18381E-02 rms(broyden)= 0.18361E-02
rms(prec ) = 0.20644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
5.0893 2.7363 2.2723 1.8635 1.0040 1.0040 0.9888 0.9888 1.1236 1.0585
1.0585 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38123.05580695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96116441
PAW double counting = 34693.17029114 -34023.52371976
entropy T*S EENTRO = 0.00323117
eigenvalues EBANDS = -2576.12394616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60186593 eV
energy without entropy = -445.60509710 energy(sigma->0) = -445.60294299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2581678E-03 (-0.3710814E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1697185 magnetization
Broyden mixing:
rms(total) = 0.14779E-02 rms(broyden)= 0.14776E-02
rms(prec ) = 0.16192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
6.4889 3.0373 2.3587 2.3587 1.0651 1.0651 0.9356 0.9356 0.9941 0.9941
1.0070 1.0070 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.88705864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95867232
PAW double counting = 34696.38403637 -34026.73717131
entropy T*S EENTRO = 0.00323134
eigenvalues EBANDS = -2576.29075440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60212410 eV
energy without entropy = -445.60535544 energy(sigma->0) = -445.60320121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1305412E-03 (-0.4066073E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1697771 magnetization
Broyden mixing:
rms(total) = 0.63127E-03 rms(broyden)= 0.63033E-03
rms(prec ) = 0.71602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
6.6683 3.0680 2.4269 2.2777 1.0658 1.0658 0.9623 0.9623 1.0160 1.0160
1.0198 1.0198 0.9328 0.9328 0.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.69714850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95526849
PAW double counting = 34697.44025934 -34027.79264763
entropy T*S EENTRO = 0.00323156
eigenvalues EBANDS = -2576.47813812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60225464 eV
energy without entropy = -445.60548620 energy(sigma->0) = -445.60333183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3781485E-04 (-0.1107322E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1695495 magnetization
Broyden mixing:
rms(total) = 0.43661E-03 rms(broyden)= 0.43629E-03
rms(prec ) = 0.51139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
6.7791 3.0933 2.3949 2.3203 1.0599 1.0599 1.2324 1.2324 1.0233 1.0233
0.9247 0.9247 0.9064 0.9064 0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.64196166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95560960
PAW double counting = 34696.48064609 -34026.83336411
entropy T*S EENTRO = 0.00323157
eigenvalues EBANDS = -2576.53337417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60229245 eV
energy without entropy = -445.60552403 energy(sigma->0) = -445.60336964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3627532E-04 (-0.3741711E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1695742 magnetization
Broyden mixing:
rms(total) = 0.32175E-03 rms(broyden)= 0.32166E-03
rms(prec ) = 0.38440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
7.3520 3.1332 2.4081 2.4081 1.9054 1.0568 1.0568 0.9703 0.9703 1.0579
1.0579 1.1121 1.1121 0.9077 0.9077 0.8536 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.55747487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95456386
PAW double counting = 34695.06835054 -34025.42060960
entropy T*S EENTRO = 0.00323153
eigenvalues EBANDS = -2576.61731040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60232873 eV
energy without entropy = -445.60556026 energy(sigma->0) = -445.60340591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3781688E-04 (-0.2253320E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1695585 magnetization
Broyden mixing:
rms(total) = 0.22199E-03 rms(broyden)= 0.22192E-03
rms(prec ) = 0.25996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
7.5769 3.5387 2.6064 2.2618 2.2618 1.0708 1.0708 1.2650 1.2650 0.9551
0.9551 1.0104 1.0104 1.0126 0.9444 0.9444 0.7911 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.46219116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95455406
PAW double counting = 34693.74381773 -34024.09626862
entropy T*S EENTRO = 0.00323148
eigenvalues EBANDS = -2576.71243026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60236655 eV
energy without entropy = -445.60559803 energy(sigma->0) = -445.60344371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1900998E-04 (-0.2441491E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1695340 magnetization
Broyden mixing:
rms(total) = 0.12434E-03 rms(broyden)= 0.12417E-03
rms(prec ) = 0.14648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
7.7671 3.8747 2.8367 2.2793 2.2793 1.0707 1.0707 1.3237 1.3237 0.9538
0.9538 1.0606 1.0606 0.9397 0.9203 0.8541 0.8541 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.39147870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95415204
PAW double counting = 34693.53035125 -34023.88307920
entropy T*S EENTRO = 0.00323144
eigenvalues EBANDS = -2576.78248261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60238556 eV
energy without entropy = -445.60561700 energy(sigma->0) = -445.60346270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.9029223E-05 (-0.1628314E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1695340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23411.08504601
-Hartree energ DENC = -38122.35224746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95397688
PAW double counting = 34693.44757281 -34023.80024178
entropy T*S EENTRO = 0.00323143
eigenvalues EBANDS = -2576.82160668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60239458 eV
energy without entropy = -445.60562601 energy(sigma->0) = -445.60347173
--------------------------------------------------------------------------------------------------------
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 -89.3019 2 -89.3387 3 -89.2992 4 -89.3144 5 -89.6619
6 -89.6172 7 -89.2124 8 -89.6550 9 -89.2153 10 -89.6498
11 -91.6200 12 -89.2621 13 -89.3175 14 -89.2807 15 -89.3897
16 -89.5730 17 -89.5911 18 -89.3421 19 -89.6445 20 -89.3776
21 -89.6566 22 -89.2961 23 -89.3607 24 -89.3024 25 -89.3161
26 -89.8285 27 -89.6039 28 -89.1764 29 -89.6592 30 -89.2144
31 -89.6489 32 -89.2697 33 -89.3209 34 -89.2720 35 -89.3699
36 -89.4964 37 -89.8059 38 -89.3830 39 -89.6430 40 -89.3934
41 -89.6536 42 -91.4058 43 -76.9927 44 -76.4998 45 -76.4659
46 -76.4677 47 -76.4209 48 -76.4183 49 -76.4672 50 -76.4704
51 -76.5016 52 -76.4781 53 -76.4587 54 -76.4664 55 -76.4716
56 -76.8594 57 -76.4686 58 -76.4610 59 -39.6905 60 -39.7753
61 -39.8062 62 -39.6758 63 -40.4639 64 -39.8059 65 -39.7787
66 -40.6253 67 -39.6340 68 -39.7837 69 -39.8052 70 -39.6856
71 -39.8062 72 -39.7724 73 -39.2651 74 -71.1411 75 -81.4773
76 -81.4983 77 -81.2990 78 -82.0105 79 -79.0142 80 -81.9654
E-fermi : -0.0859 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4165 2.00000
2 -26.2271 2.00000
3 -25.8121 2.00000
4 -25.5542 2.00000
5 -25.3086 2.00000
6 -23.3771 2.00000
7 -21.2674 2.00000
8 -21.1984 2.00000
9 -21.1554 2.00000
10 -21.0484 2.00000
11 -20.8767 2.00000
12 -20.7938 2.00000
13 -20.6977 2.00000
14 -20.6864 2.00000
15 -20.6694 2.00000
16 -20.6682 2.00000
17 -20.6655 2.00000
18 -20.6643 2.00000
19 -20.6614 2.00000
20 -20.2302 2.00000
21 -20.1691 2.00000
22 -20.1277 2.00000
23 -16.4866 2.00000
24 -11.8803 2.00000
25 -11.2743 2.00000
26 -11.0770 2.00000
27 -10.8140 2.00000
28 -10.7677 2.00000
29 -10.6141 2.00000
30 -10.3881 2.00000
31 -10.3165 2.00000
32 -10.2189 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
19.129 26.693 0.002 0.001 0.000 0.003 0.002 0.000
26.693 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29621.82048-35078.65369 28867.85262 92.46282 -35.07597 -39.95328
Hartree 34015.08643-28762.23150 32869.39350 28.49044 0.62880 17.00613
E(xc) -1328.71227 -1329.69792 -1327.36570 0.29348 -0.06583 -0.17711
Local -67895.42164 59569.57661-65960.35974 -115.40440 23.80603 4.82659
n-local 905.13628 903.08387 906.24471 0.28164 -2.14775 -1.04987
augment -25.14791 -19.30440 -23.78853 -0.66337 0.95282 2.81920
Kinetic 4563.89042 4551.90838 4502.29120 -5.72832 11.33938 14.69183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2084530 -20.7620046 -21.1752820 -0.2677035 -0.5625219 -1.8365084
in kB 0.9205477 -15.8156064 -16.1304234 -0.2039251 -0.4285051 -1.3989735
external PRESSURE = -10.3418274 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)
-----------------------------------------------------------------------------------
6.50682 7.79103 0.68773 0.002507 0.011035 -0.039925
6.51231 9.75505 4.81049 -0.011111 0.008545 0.055901
0.75908 7.78635 2.08238 0.006073 0.011736 0.047545
0.75942 9.71419 3.44975 0.002940 0.003148 -0.027409
6.56257 13.69178 4.73396 0.003038 -0.036011 0.029087
0.78847 13.61556 3.33079 -0.055461 -0.064123 -0.036189
6.51195 11.62262 0.71598 0.004343 0.013693 -0.080406
6.47787 5.81764 4.78963 0.001909 0.012164 0.017187
0.76500 11.61596 2.07916 -0.029116 -0.016707 0.034114
0.72929 5.79880 3.40378 0.003339 0.014985 -0.010522
2.43538 16.60236 5.64157 0.091361 -0.051097 0.166132
6.50905 7.80011 6.12859 0.005747 0.004196 -0.043529
6.50965 9.72971 10.16864 0.020343 0.018092 0.045878
0.76128 7.82473 7.51534 0.005239 0.021500 0.053123
0.76701 9.81148 8.81620 -0.002146 0.004983 -0.088342
6.51509 13.61814 10.27475 0.078304 0.040382 0.000362
0.79436 13.73496 8.94950 0.020570 -0.026634 0.049962
6.52111 11.74726 6.10617 0.004531 -0.033181 -0.061127
6.47781 5.79858 10.21302 0.005335 0.010682 0.013822
0.76476 11.81436 7.49651 0.002487 -0.025260 0.087406
0.73202 5.82436 8.83443 0.003696 0.026886 -0.025560
2.67535 7.79144 0.68834 -0.001257 -0.002688 -0.043759
2.67502 9.76542 4.80583 0.012461 -0.023705 0.062811
4.59090 7.79337 2.08261 0.001668 0.028312 0.055085
4.59712 9.72027 3.45559 0.001881 0.018998 -0.040048
2.71827 13.62535 4.65888 -0.015354 0.137054 0.102948
4.65763 13.64975 3.35061 0.042180 -0.046377 -0.018059
2.69428 11.61235 0.74393 0.019535 -0.036700 -0.027766
2.64550 5.81421 4.78741 0.000323 0.025994 0.022174
4.61154 11.63748 2.10298 0.050571 -0.028960 -0.003873
4.56218 5.80678 3.40473 -0.001185 0.008906 -0.010087
2.67359 7.80232 6.12408 -0.002829 0.010969 -0.054952
2.68282 9.73407 10.17707 -0.017628 -0.014148 0.047314
4.59036 7.80985 7.50891 -0.006315 0.004018 0.040432
4.59374 9.78337 8.81378 -0.002276 0.003130 -0.076019
2.67927 13.58476 10.31519 0.088138 -0.028857 0.067040
4.57682 13.64783 8.94391 0.060483 0.086329 -0.096997
2.67999 11.75611 6.11285 -0.017800 -0.151264 -0.030552
2.64765 5.79800 10.21458 -0.001754 0.011501 0.015779
4.60176 11.76269 7.48222 -0.003550 -0.026257 0.095820
4.56202 5.81629 8.83186 0.000728 0.014241 -0.018939
4.61626 16.68439 8.01192 -0.014068 0.034895 -0.018585
2.73008 15.01838 5.62297 -0.273605 0.267803 -0.155671
0.85350 14.94583 2.29255 -0.016572 0.003479 0.013148
2.56392 4.50951 5.85881 0.004097 0.020423 0.000267
0.64539 4.48605 2.34226 0.003514 0.013621 0.002175
2.79251 14.92155 0.50256 0.022115 -0.000252 0.036862
1.08471 15.26279 8.32898 -0.000036 -0.291535 -0.039211
2.56223 4.48964 0.44357 0.003201 0.007824 -0.000150
0.64808 4.53783 7.74175 0.004156 0.011923 0.003663
6.57251 15.00597 5.77810 -0.036961 -0.115782 -0.002310
4.70304 14.97711 2.31049 -0.015557 -0.027806 0.011126
6.39349 4.51455 5.86238 0.004846 0.005790 -0.000704
4.47973 4.49600 2.34122 0.002871 0.004905 0.000539
6.59865 14.94887 0.47775 -0.026010 0.001228 0.004068
4.54975 15.07793 8.05108 -0.020968 0.132530 0.010634
6.39474 4.49030 0.44189 0.000759 0.005906 -0.000122
4.47881 4.52499 7.74517 0.004547 0.005352 0.002820
0.09355 15.02346 1.62875 -0.004159 0.012862 0.014241
7.15287 4.43811 6.51673 0.000868 0.000803 -0.000334
1.40311 4.40245 1.68842 0.001027 0.002626 0.001893
2.02193 15.03468 1.14294 -0.009775 0.020568 0.011899
0.40172 15.71160 7.80414 -0.212526 0.088420 0.008115
7.15221 4.40559 1.09588 0.001752 0.002055 -0.001004
1.40954 4.45057 7.09100 0.000450 0.005063 0.003744
7.20765 15.73025 5.63509 -0.070538 0.105657 -0.095239
3.93620 15.03707 1.65092 0.000132 0.019828 -0.000336
3.32270 4.42805 6.51290 0.000794 0.008360 -0.002026
5.23725 4.41126 1.68740 0.002191 0.001210 -0.000590
5.83990 15.04425 1.13770 -0.004814 0.013752 0.001968
3.31999 4.40741 1.09742 0.002402 0.001133 0.000851
5.23910 4.44341 7.09227 0.002273 0.000393 0.002215
3.30811 19.08583 7.11451 -0.024924 0.091677 -0.026864
3.61872 17.41311 6.69544 0.003581 -0.346002 0.040578
6.10324 17.21473 7.76870 -0.170417 -0.134469 0.041737
2.39367 17.21922 4.17605 0.226917 -0.000865 0.219595
4.13615 17.28746 9.40247 -0.155723 0.033020 -0.184494
0.97000 16.95723 6.21218 0.077859 -0.120635 -0.025259
3.29631 20.03995 7.21962 -0.057818 0.062161 0.059371
4.59261 17.74245 5.64709 0.372170 0.112565 -0.214472
-----------------------------------------------------------------------------------
total drift: 0.019162 0.021744 0.013976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6023945847 eV
energy without entropy= -445.6056260146 energy(sigma->0) = -445.60347173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.922 0.154 1.781
6 0.707 0.933 0.151 1.791
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.768
9 0.723 0.945 0.061 1.729
10 0.706 0.916 0.147 1.770
11 0.628 0.940 0.473 2.040
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.702
16 0.709 0.926 0.148 1.783
17 0.706 0.922 0.155 1.783
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.926 0.057 1.707
25 0.722 0.934 0.062 1.718
26 0.709 0.915 0.147 1.771
27 0.708 0.930 0.151 1.789
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.767
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.939 0.151 1.799
37 0.707 0.909 0.150 1.766
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.940 0.476 2.040
43 1.240 2.960 0.006 4.205
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.933 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 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 2.932 0.009 4.189
56 1.236 2.968 0.005 4.210
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 0.151 0.006 0.000 0.157
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 0.139 0.007 0.001 0.146
74 1.002 2.027 0.019 3.048
75 1.474 3.749 0.006 5.229
76 1.476 3.745 0.006 5.227
77 1.476 3.746 0.006 5.227
78 1.474 3.753 0.005 5.232
79 1.472 3.747 0.007 5.226
80 1.494 3.637 0.010 5.141
--------------------------------------------------
tot 61.81 110.41 4.96 177.18
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 711.838
User time (sec): 710.302
System time (sec): 1.536
Elapsed time (sec): 711.902
Maximum memory used (kb): 1592372.
Average memory used (kb): N/A
Minor page faults: 163598
Major page faults: 0
Voluntary context switches: 7613