./iterations/neb0_image07_iter45_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 18:18:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.342 0.661 0.517- 76 1.62 43 1.64 78 1.68 74 1.76 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 37 2.35 7 2.36 17 2.36
17 0.102 0.543 0.825- 48 1.64 36 2.35 16 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.432- 43 1.66 27 2.34 6 2.36 38 2.38
27 0.607 0.539 0.309- 52 1.68 26 2.34 30 2.36 5 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.66 36 2.35 16 2.35 40 2.38
38 0.350 0.465 0.562- 40 2.38 20 2.38 23 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 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73
43 0.369 0.597 0.515- 11 1.64 26 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.137 0.603 0.773- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.862 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 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 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.66
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 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.065 0.622 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 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 0.435 0.753 0.658- 79 0.98
74 0.449 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.59
76 0.295 0.679 0.378- 11 1.62
77 0.548 0.680 0.879- 42 1.59
78 0.137 0.668 0.570- 11 1.68
79 0.433 0.791 0.662- 73 0.98
80 0.563 0.689 0.492- 11 1.86
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)
0.849071750 0.307548170 0.063011990
0.849797780 0.385188920 0.444584090
0.099068350 0.307348270 0.192705540
0.099211150 0.383473210 0.317655710
0.857083040 0.541381940 0.437176740
0.104654470 0.538221800 0.308059850
0.850007180 0.458746250 0.065892860
0.845363550 0.229658140 0.442089010
0.100310350 0.458856250 0.193553160
0.095223660 0.228914520 0.313903890
0.342274230 0.660590750 0.517192610
0.849426060 0.307933370 0.564977020
0.849629970 0.384119480 0.939102310
0.099396480 0.308926380 0.694018900
0.100148170 0.387440750 0.812704190
0.849840870 0.537339620 0.949180850
0.101916430 0.543034700 0.824861720
0.851016490 0.463975680 0.562202550
0.845375260 0.228925510 0.942570760
0.100174900 0.466540310 0.692316810
0.095569290 0.229958820 0.815037660
0.349047470 0.307586560 0.062995580
0.349172220 0.386007170 0.444549850
0.599048250 0.307636370 0.192618400
0.599792120 0.383698460 0.318180960
0.356832820 0.541334950 0.432180040
0.607452820 0.539154590 0.308945730
0.351678980 0.458549740 0.067762180
0.345297700 0.229556570 0.441876390
0.602067520 0.459518400 0.195161810
0.595390040 0.229234190 0.313997890
0.348945810 0.308162580 0.564531680
0.350143070 0.384309670 0.939741120
0.598997230 0.308293680 0.693539460
0.599584250 0.386281040 0.812542220
0.349532640 0.536611080 0.951685520
0.598104730 0.539339810 0.824839310
0.350177390 0.465423970 0.562091020
0.345576130 0.228900690 0.942683620
0.600370780 0.464592340 0.691534470
0.595394910 0.229596360 0.814782870
0.598152160 0.659626200 0.744982440
0.368623370 0.596501770 0.515300210
0.111663580 0.589594460 0.210353540
0.334551070 0.178133270 0.540703840
0.084207640 0.177180110 0.216009220
0.364363550 0.588792910 0.046700150
0.136731120 0.602769690 0.773176020
0.334341660 0.177338570 0.041014580
0.084515180 0.179278010 0.714190740
0.862194120 0.592076720 0.533467000
0.614610240 0.590944650 0.212413550
0.834281520 0.178295680 0.541016550
0.584544470 0.177577110 0.215900880
0.861119780 0.589733120 0.044337130
0.598159010 0.595344350 0.745293680
0.834461670 0.177359180 0.040873200
0.584429370 0.178718490 0.714536170
0.011846480 0.593411850 0.150043030
0.933401330 0.175130180 0.601270170
0.183106120 0.173727200 0.155805040
0.263778740 0.593865850 0.105546450
0.064695930 0.621581890 0.714144970
0.933339190 0.173851200 0.101082990
0.183937780 0.175648920 0.654319360
0.942232490 0.621945770 0.520891410
0.513834370 0.594206030 0.152734200
0.433609370 0.174727980 0.600908980
0.683443300 0.174082840 0.155715640
0.762154060 0.594269480 0.104678280
0.433251210 0.173934090 0.101220100
0.683685140 0.175338220 0.654425840
0.435304820 0.752661930 0.657580520
0.448616800 0.688141790 0.646137080
0.791812140 0.678967480 0.717701610
0.295092720 0.679326880 0.378277880
0.548213800 0.680195710 0.879052400
0.136913850 0.667640430 0.569593820
0.432908790 0.791370100 0.662082000
0.562748490 0.689233080 0.491732300
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)
0.84907175 0.30754817 0.06301199
0.84979778 0.38518892 0.44458409
0.09906835 0.30734827 0.19270554
0.09921115 0.38347321 0.31765571
0.85708304 0.54138194 0.43717674
0.10465447 0.53822180 0.30805985
0.85000718 0.45874625 0.06589286
0.84536355 0.22965814 0.44208901
0.10031035 0.45885625 0.19355316
0.09522366 0.22891452 0.31390389
0.34227423 0.66059075 0.51719261
0.84942606 0.30793337 0.56497702
0.84962997 0.38411948 0.93910231
0.09939648 0.30892638 0.69401890
0.10014817 0.38744075 0.81270419
0.84984087 0.53733962 0.94918085
0.10191643 0.54303470 0.82486172
0.85101649 0.46397568 0.56220255
0.84537526 0.22892551 0.94257076
0.10017490 0.46654031 0.69231681
0.09556929 0.22995882 0.81503766
0.34904747 0.30758656 0.06299558
0.34917222 0.38600717 0.44454985
0.59904825 0.30763637 0.19261840
0.59979212 0.38369846 0.31818096
0.35683282 0.54133495 0.43218004
0.60745282 0.53915459 0.30894573
0.35167898 0.45854974 0.06776218
0.34529770 0.22955657 0.44187639
0.60206752 0.45951840 0.19516181
0.59539004 0.22923419 0.31399789
0.34894581 0.30816258 0.56453168
0.35014307 0.38430967 0.93974112
0.59899723 0.30829368 0.69353946
0.59958425 0.38628104 0.81254222
0.34953264 0.53661108 0.95168552
0.59810473 0.53933981 0.82483931
0.35017739 0.46542397 0.56209102
0.34557613 0.22890069 0.94268362
0.60037078 0.46459234 0.69153447
0.59539491 0.22959636 0.81478287
0.59815216 0.65962620 0.74498244
0.36862337 0.59650177 0.51530021
0.11166358 0.58959446 0.21035354
0.33455107 0.17813327 0.54070384
0.08420764 0.17718011 0.21600922
0.36436355 0.58879291 0.04670015
0.13673112 0.60276969 0.77317602
0.33434166 0.17733857 0.04101458
0.08451518 0.17927801 0.71419074
0.86219412 0.59207672 0.53346700
0.61461024 0.59094465 0.21241355
0.83428152 0.17829568 0.54101655
0.58454447 0.17757711 0.21590088
0.86111978 0.58973312 0.04433713
0.59815901 0.59534435 0.74529368
0.83446167 0.17735918 0.04087320
0.58442937 0.17871849 0.71453617
0.01184648 0.59341185 0.15004303
0.93340133 0.17513018 0.60127017
0.18310612 0.17372720 0.15580504
0.26377874 0.59386585 0.10554645
0.06469593 0.62158189 0.71414497
0.93333919 0.17385120 0.10108299
0.18393778 0.17564892 0.65431936
0.94223249 0.62194577 0.52089141
0.51383437 0.59420603 0.15273420
0.43360937 0.17472798 0.60090898
0.68344330 0.17408284 0.15571564
0.76215406 0.59426948 0.10467828
0.43325121 0.17393409 0.10122010
0.68368514 0.17533822 0.65442584
0.43530482 0.75266193 0.65758052
0.44861680 0.68814179 0.64613708
0.79181214 0.67896748 0.71770161
0.29509272 0.67932688 0.37827788
0.54821380 0.68019571 0.87905240
0.13691385 0.66764043 0.56959382
0.43290879 0.79137010 0.66208200
0.56274849 0.68923308 0.49173230
position of ions in cartesian coordinates (Angst):
6.50652173 7.78902646 0.68287732
6.51208537 9.75537163 4.81807338
0.75917067 7.78396376 2.08840004
0.76026496 9.71191921 3.44251752
6.56791304 13.71114729 4.73779800
0.80197767 13.63111295 3.33852469
6.51369002 11.61829928 0.71409806
6.47810542 5.81636799 4.79103354
0.76868824 11.62108516 2.09758592
0.72970843 5.79753492 3.40185807
2.62288165 16.73025345 5.60495078
6.50923684 7.79878212 6.12280286
6.51079942 9.72828677 10.17729590
0.76168517 7.82393129 7.52126326
0.76744544 9.81240192 8.80748661
6.51241557 13.60877068 10.28651966
0.78099579 13.75300542 8.93924092
6.52142446 11.75074087 6.09273521
6.47819515 5.79781325 10.21488439
0.76765028 11.81569320 7.50281727
0.73235703 5.82398307 8.83277503
2.67478567 7.78999874 0.68269948
2.67574164 9.77609479 4.81770231
4.59056664 7.79126023 2.08745568
4.59626699 9.71762394 3.44820979
2.73444558 13.70995721 4.68364746
4.65497170 13.65473698 3.34812520
2.69495119 11.61332243 0.73435636
2.64605080 5.81379560 4.78872933
4.61370361 11.63785490 2.11501928
4.56253342 5.80563094 3.40287677
2.67400664 7.80458713 6.11797659
2.68318136 9.73310356 10.18421885
4.59017567 7.80790740 7.51606745
4.59467407 9.78303088 8.80573130
2.67850357 13.59031953 10.31366342
4.58333636 13.65942790 8.93899806
2.68344436 11.78742055 6.09152653
2.64818444 5.79718466 10.21610749
4.60070132 11.76635852 7.49433885
4.56257073 5.81480333 8.83001381
4.58369982 16.70582507 8.07356840
2.82479775 15.10712313 5.58444235
0.85568918 14.93218721 2.27965600
2.56369830 4.51143882 5.85974810
0.64529157 4.48729890 2.34094808
2.79215432 14.91188700 0.50610167
1.04778425 15.26586572 8.37910955
2.56209357 4.49131209 0.44448567
0.64764828 4.54043074 7.73987074
6.60707976 14.99505343 5.78132058
4.70981973 14.96638239 2.30198087
6.39318272 4.51555205 5.86313702
4.47942273 4.49735340 2.33977397
6.59884699 14.93569894 0.48049301
4.58375231 15.07781008 8.07694139
6.39456322 4.49183406 0.44295350
4.47854071 4.52626022 7.74361425
0.09078076 15.02886720 1.62605533
7.15274773 4.43538196 6.51612116
1.40316051 4.39984981 1.68849973
2.02136286 15.04036529 1.14383432
0.49577138 15.74230726 7.73937472
7.15227155 4.40299026 1.09546264
1.40953360 4.44851968 7.09102903
7.22042179 15.75152296 5.64503564
3.93756416 15.04898076 1.65522024
3.32279196 4.42519577 6.51220685
5.23729435 4.40885682 1.68753088
5.84046278 15.05058770 1.13442574
3.32004735 4.40508955 1.09694854
5.23914760 4.44065083 7.09218298
3.33578437 19.06206657 7.12637107
3.43779540 17.42801660 7.00235553
6.06773561 17.19566619 7.77791895
2.26132502 17.20476843 4.09949574
4.20101717 17.22677259 9.52651941
1.04918452 16.90879506 6.17283632
3.31742335 20.04239743 7.17515478
4.31239795 17.45565483 5.32903079
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4212 (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) : 0.2101571E+04 (-0.1160246E+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 = 23570.68637577
-Hartree energ DENC = -37747.88925199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10427886
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01561379
eigenvalues EBANDS = -531.43316343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.57120588 eV
energy without entropy = 2101.55559209 energy(sigma->0) = 2101.56600128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239339E+04 (-0.2146499E+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 = 23570.68637577
-Hartree energ DENC = -37747.88925199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10427886
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01321012
eigenvalues EBANDS = -2770.77019740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.76823176 eV
energy without entropy = -137.78144188 energy(sigma->0) = -137.77263514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264250E+03 (-0.3213000E+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 = 23570.68637577
-Hartree energ DENC = -37747.88925199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10427886
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03045665
eigenvalues EBANDS = -3097.15154845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.19324958 eV
energy without entropy = -464.16279293 energy(sigma->0) = -464.18309736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1284183E+02 (-0.1279340E+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 = 23570.68637577
-Hartree energ DENC = -37747.88925199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10427886
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03056722
eigenvalues EBANDS = -3109.99326876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.03508046 eV
energy without entropy = -477.00451324 energy(sigma->0) = -477.02489139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4853567E+00 (-0.4851145E+00)
number of electron 325.9999806 magnetization
augmentation part 12.2316436 magnetization
Broyden mixing:
rms(total) = 0.42836E+01 rms(broyden)= 0.42802E+01
rms(prec ) = 0.44799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -37747.88925199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10427886
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03061223
eigenvalues EBANDS = -3110.47858047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52043718 eV
energy without entropy = -477.48982495 energy(sigma->0) = -477.51023310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2878506E+02 (-0.1486102E+02)
number of electron 325.9999802 magnetization
augmentation part 9.3549795 magnetization
Broyden mixing:
rms(total) = 0.27171E+01 rms(broyden)= 0.27148E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38156.27194929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58055061
PAW double counting = 19885.05303557 -19216.16394995
entropy T*S EENTRO = 0.01670034
eigenvalues EBANDS = -2693.51801251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.73537525 eV
energy without entropy = -448.75207559 energy(sigma->0) = -448.74094203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2891175E+01 (-0.2695153E+01)
number of electron 325.9999807 magnetization
augmentation part 8.8384633 magnetization
Broyden mixing:
rms(total) = 0.12804E+01 rms(broyden)= 0.12800E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38197.41849275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27461765
PAW double counting = 26731.87679954 -26062.82831833
entropy T*S EENTRO = -0.02144145
eigenvalues EBANDS = -2653.29561471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84420008 eV
energy without entropy = -445.82275863 energy(sigma->0) = -445.83705293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4085345E+00 (-0.1116509E+01)
number of electron 325.9999833 magnetization
augmentation part 9.4774189 magnetization
Broyden mixing:
rms(total) = 0.99507E+00 rms(broyden)= 0.99085E+00
rms(prec ) = 0.11099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
1.5702 0.7660 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38202.56599471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78089187
PAW double counting = 30678.55440008 -30008.71181769
entropy T*S EENTRO = -0.02221715
eigenvalues EBANDS = -2650.85624690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25273453 eV
energy without entropy = -446.23051738 energy(sigma->0) = -446.24532881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1755826E+00 (-0.6399856E+00)
number of electron 325.9999802 magnetization
augmentation part 9.1021889 magnetization
Broyden mixing:
rms(total) = 0.64238E+00 rms(broyden)= 0.63658E+00
rms(prec ) = 0.69525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.1318 0.8815 0.8815 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38231.08160704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72020916
PAW double counting = 32542.15684033 -31872.78651583
entropy T*S EENTRO = 0.00347674
eigenvalues EBANDS = -2625.00897047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42831714 eV
energy without entropy = -446.43179388 energy(sigma->0) = -446.42947606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3788187E+00 (-0.1487343E+00)
number of electron 325.9999800 magnetization
augmentation part 9.0136186 magnetization
Broyden mixing:
rms(total) = 0.53878E+00 rms(broyden)= 0.53826E+00
rms(prec ) = 0.59681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.2573 0.9812 0.9812 0.5311 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38257.99761847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11874691
PAW double counting = 34470.48393740 -33801.29120922
entropy T*S EENTRO = 0.00331653
eigenvalues EBANDS = -2599.93492160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04949849 eV
energy without entropy = -446.05281502 energy(sigma->0) = -446.05060400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.4221829E+00 (-0.3583425E-01)
number of electron 325.9999803 magnetization
augmentation part 9.0561491 magnetization
Broyden mixing:
rms(total) = 0.41651E+00 rms(broyden)= 0.41643E+00
rms(prec ) = 0.47415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.3557 1.1448 1.1448 0.6705 0.6705 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38259.52370397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29594201
PAW double counting = 34619.66351814 -33950.21935831
entropy T*S EENTRO = 0.01509221
eigenvalues EBANDS = -2598.42705565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62731559 eV
energy without entropy = -445.64240781 energy(sigma->0) = -445.63234633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.3233557E+00 (-0.1666481E+00)
number of electron 325.9999813 magnetization
augmentation part 9.2217905 magnetization
Broyden mixing:
rms(total) = 0.10944E+00 rms(broyden)= 0.10390E+00
rms(prec ) = 0.11402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.5222 1.1423 1.1423 0.8835 0.6682 0.6682 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38261.47008413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33237145
PAW double counting = 34540.71244982 -33871.06799232
entropy T*S EENTRO = -0.04602762
eigenvalues EBANDS = -2596.33292702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30395985 eV
energy without entropy = -445.25793223 energy(sigma->0) = -445.28861731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2551697E-01 (-0.1398573E-01)
number of electron 325.9999809 magnetization
augmentation part 9.1831580 magnetization
Broyden mixing:
rms(total) = 0.79046E-01 rms(broyden)= 0.78754E-01
rms(prec ) = 0.88714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
2.5274 1.1363 1.1363 0.8844 0.6682 0.6682 0.4758 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38264.82721852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65943674
PAW double counting = 34690.64025769 -34021.03601236
entropy T*S EENTRO = -0.01895573
eigenvalues EBANDS = -2593.31523462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32947682 eV
energy without entropy = -445.31052109 energy(sigma->0) = -445.32315824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3810433E-02 (-0.1329012E-02)
number of electron 325.9999810 magnetization
augmentation part 9.1825298 magnetization
Broyden mixing:
rms(total) = 0.55281E-01 rms(broyden)= 0.55250E-01
rms(prec ) = 0.60840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.5044 1.5400 0.9894 0.9894 0.7023 0.7023 0.6620 0.6620 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38265.17029577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67290365
PAW double counting = 34692.48911796 -34022.88054455
entropy T*S EENTRO = -0.02355101
eigenvalues EBANDS = -2592.98154665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32566639 eV
energy without entropy = -445.30211538 energy(sigma->0) = -445.31781605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1954179E-02 (-0.4679360E-03)
number of electron 325.9999810 magnetization
augmentation part 9.1808043 magnetization
Broyden mixing:
rms(total) = 0.38974E-01 rms(broyden)= 0.38970E-01
rms(prec ) = 0.44985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
2.6963 2.3393 0.9870 0.9870 0.8727 0.8727 0.6880 0.6880 0.7238 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38265.83851243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71575870
PAW double counting = 34638.83002614 -33969.20182862
entropy T*S EENTRO = -0.02423311
eigenvalues EBANDS = -2592.37708122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32762056 eV
energy without entropy = -445.30338745 energy(sigma->0) = -445.31954286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2253299E-02 (-0.3470464E-03)
number of electron 325.9999811 magnetization
augmentation part 9.1879302 magnetization
Broyden mixing:
rms(total) = 0.12110E-01 rms(broyden)= 0.11831E-01
rms(prec ) = 0.14316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.6527 2.2425 1.3351 0.9765 0.9765 0.9995 0.7087 0.7087 0.6929 0.6929
0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.08389238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79501063
PAW double counting = 34609.58377430 -33939.93735732
entropy T*S EENTRO = -0.02979989
eigenvalues EBANDS = -2591.22585917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32987386 eV
energy without entropy = -445.30007397 energy(sigma->0) = -445.31994057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1881683E-02 (-0.1300918E-03)
number of electron 325.9999811 magnetization
augmentation part 9.1872525 magnetization
Broyden mixing:
rms(total) = 0.13411E-01 rms(broyden)= 0.13409E-01
rms(prec ) = 0.16084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.7688 2.3835 1.2735 1.0337 1.0337 0.9871 0.7278 0.7278 0.6927 0.6927
0.4333 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.59765527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82135289
PAW double counting = 34623.89157246 -33954.25569212
entropy T*S EENTRO = -0.02855310
eigenvalues EBANDS = -2590.73103038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33175555 eV
energy without entropy = -445.30320245 energy(sigma->0) = -445.32223785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1848877E-02 (-0.5635612E-04)
number of electron 325.9999811 magnetization
augmentation part 9.1967412 magnetization
Broyden mixing:
rms(total) = 0.18824E-01 rms(broyden)= 0.18616E-01
rms(prec ) = 0.21461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.9481 2.0413 2.0413 1.7816 1.0225 1.0225 0.8061 0.8061 0.6872 0.6872
0.4335 0.6604 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.96607007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83857568
PAW double counting = 34623.89662892 -33954.26242908
entropy T*S EENTRO = -0.03478149
eigenvalues EBANDS = -2590.37377837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33360442 eV
energy without entropy = -445.29882293 energy(sigma->0) = -445.32201059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2356898E-02 (-0.7411142E-04)
number of electron 325.9999811 magnetization
augmentation part 9.1897588 magnetization
Broyden mixing:
rms(total) = 0.45203E-02 rms(broyden)= 0.44159E-02
rms(prec ) = 0.53469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
3.3824 2.4803 2.2503 1.2373 1.0422 1.0422 0.7637 0.7637 0.6874 0.6874
0.4334 0.8330 0.7071 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38268.48347867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87977129
PAW double counting = 34652.32131637 -33982.70612422
entropy T*S EENTRO = -0.03132354
eigenvalues EBANDS = -2589.88437253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33596132 eV
energy without entropy = -445.30463778 energy(sigma->0) = -445.32552014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9209243E-03 (-0.2958916E-04)
number of electron 325.9999811 magnetization
augmentation part 9.1881970 magnetization
Broyden mixing:
rms(total) = 0.44922E-02 rms(broyden)= 0.44778E-02
rms(prec ) = 0.49172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
3.2284 2.3091 2.1960 1.3929 1.0333 1.0333 0.7846 0.7846 0.8214 0.8214
0.6761 0.6761 0.4335 0.6149 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38268.46658719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88040558
PAW double counting = 34652.09543637 -33982.48070144
entropy T*S EENTRO = -0.03094730
eigenvalues EBANDS = -2589.90273824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33688225 eV
energy without entropy = -445.30593495 energy(sigma->0) = -445.32656648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9652139E-04 (-0.6073394E-05)
number of electron 325.9999811 magnetization
augmentation part 9.1898269 magnetization
Broyden mixing:
rms(total) = 0.32260E-02 rms(broyden)= 0.32236E-02
rms(prec ) = 0.38620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
4.0982 2.6711 2.4141 1.2002 1.2002 0.8748 0.8748 1.0328 1.0328 0.6886
0.6886 0.7564 0.7564 0.4334 0.6765 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38268.34089792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87447132
PAW double counting = 34649.90168752 -33980.28411249
entropy T*S EENTRO = -0.03136326
eigenvalues EBANDS = -2590.02501391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33697877 eV
energy without entropy = -445.30561551 energy(sigma->0) = -445.32652435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1054825E-02 (-0.1300279E-04)
number of electron 325.9999811 magnetization
augmentation part 9.1889814 magnetization
Broyden mixing:
rms(total) = 0.30263E-02 rms(broyden)= 0.30225E-02
rms(prec ) = 0.32154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
4.4788 2.6988 2.3818 1.2533 1.2533 1.0927 1.0927 0.8972 0.8972 0.7851
0.7851 0.6827 0.6827 0.4334 0.7815 0.6778 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38268.28727993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87907191
PAW double counting = 34655.22974316 -33985.61603640
entropy T*S EENTRO = -0.03097437
eigenvalues EBANDS = -2590.08080794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33803359 eV
energy without entropy = -445.30705922 energy(sigma->0) = -445.32770880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2999637E-03 (-0.5429449E-05)
number of electron 325.9999811 magnetization
augmentation part 9.1907148 magnetization
Broyden mixing:
rms(total) = 0.43544E-02 rms(broyden)= 0.43399E-02
rms(prec ) = 0.50652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
5.1812 2.6658 2.4857 1.5557 1.4286 1.4286 0.9758 0.9758 0.9713 0.7497
0.7497 0.7844 0.7844 0.6824 0.6824 0.4334 0.6716 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38268.09340263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87141149
PAW double counting = 34651.20311175 -33981.58614219
entropy T*S EENTRO = -0.03184864
eigenvalues EBANDS = -2590.26971331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33833356 eV
energy without entropy = -445.30648492 energy(sigma->0) = -445.32771734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1963926E-03 (-0.2621677E-05)
number of electron 325.9999811 magnetization
augmentation part 9.1884541 magnetization
Broyden mixing:
rms(total) = 0.37798E-02 rms(broyden)= 0.37257E-02
rms(prec ) = 0.40859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
6.4070 3.2764 2.3852 2.3852 1.5718 1.1922 1.1922 0.8584 0.8584 0.8830
0.8830 0.6867 0.6867 0.7674 0.7674 0.4334 0.8080 0.6637 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.94359215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86967465
PAW double counting = 34650.35956221 -33980.74152137
entropy T*S EENTRO = -0.03023588
eigenvalues EBANDS = -2590.42066738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33852995 eV
energy without entropy = -445.30829407 energy(sigma->0) = -445.32845132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1374694E-03 (-0.4121848E-05)
number of electron 325.9999811 magnetization
augmentation part 9.1898961 magnetization
Broyden mixing:
rms(total) = 0.13120E-02 rms(broyden)= 0.13101E-02
rms(prec ) = 0.14476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
6.5936 3.1518 2.3869 2.3869 1.6613 1.1565 1.1565 0.8859 0.8859 0.6880
0.6880 0.8322 0.8322 0.7586 0.7586 0.4334 0.7727 0.6790 0.6790 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.68190183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86044549
PAW double counting = 34643.91866391 -33974.29654741
entropy T*S EENTRO = -0.03064821
eigenvalues EBANDS = -2590.67692935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33866742 eV
energy without entropy = -445.30801921 energy(sigma->0) = -445.32845135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6486240E-05 (-0.5911688E-06)
number of electron 325.9999811 magnetization
augmentation part 9.1898961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.68637577
-Hartree energ DENC = -38267.67718300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86076469
PAW double counting = 34643.90907348 -33974.28718101
entropy T*S EENTRO = -0.03089245
eigenvalues EBANDS = -2590.68150559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33867390 eV
energy without entropy = -445.30778145 energy(sigma->0) = -445.32837642
--------------------------------------------------------------------------------------------------------
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 -89.7196 2 -89.7406 3 -89.7153 4 -89.7122 5 -89.8611
6 -89.8546 7 -89.5727 8 -90.0592 9 -89.5806 10 -90.0534
11 -90.6133 12 -89.6831 13 -89.7275 14 -89.7022 15 -89.7978
16 -89.8155 17 -89.8226 18 -89.6939 19 -90.0487 20 -89.7341
21 -90.0614 22 -89.7119 23 -89.7748 24 -89.7182 25 -89.7152
26 -89.9590 27 -89.8355 28 -89.5438 29 -90.0696 30 -89.5746
31 -90.0527 32 -89.6990 33 -89.7234 34 -89.6934 35 -89.7756
36 -89.7687 37 -89.9809 38 -89.7423 39 -90.0465 40 -89.7404
41 -90.0582 42 -90.6262 43 -76.4271 44 -76.6173 45 -76.8516
46 -76.8476 47 -76.5725 48 -76.4383 49 -76.8462 50 -76.8514
51 -76.4541 52 -76.6290 53 -76.8384 54 -76.8456 55 -76.6342
56 -76.6219 57 -76.8484 58 -76.8427 59 -39.8181 60 -40.1561
61 -40.1868 62 -39.7924 63 -40.3022 64 -40.1863 65 -40.1617
66 -40.2332 67 -39.7985 68 -40.1678 69 -40.1854 70 -39.8456
71 -40.1857 72 -40.1536 73 -37.9668 74 -69.4098 75 -80.8796
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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
19.179 26.762 0.001 0.001 0.000 0.003 0.002 0.000
26.762 37.348 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.293 -0.000 -0.000 8.006 -0.001 -0.000
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0.002 0.003 -0.001 8.006 -0.000 -0.001 14.939 -0.000
0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.939
total augmentation occupancy for first ion, spin component: 1
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0.002 -0.001 -0.002 -0.001 -0.638 0.001 0.000 0.150
------------------------ 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 29691.71356-35381.12553 29260.03247 115.44195 31.78542 86.58955
Hartree 34093.10642-29032.04049 33206.43557 44.73276 39.38578 66.66178
E(xc) -1328.18619 -1329.63516 -1327.40858 0.31529 -0.04431 0.00288
Local -68043.52379 60144.16892-66687.72554 -158.75566 -77.21866 -157.54879
n-local 894.93870 906.12811 909.08527 -0.74874 -0.46683 1.41625
augment -23.20308 -20.03629 -24.46335 -0.36650 0.22675 1.02550
Kinetic 4566.84748 4547.98967 4501.65786 -2.39197 5.25340 0.37996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7502505 -19.9941089 -17.8296481 -1.7728580 -1.0784454 -1.4728627
in kB -2.8567803 -15.2306563 -13.5818627 -1.3504873 -0.8215135 -1.1219638
external PRESSURE = -10.5564331 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)
-----------------------------------------------------------------------------------
6.50652 7.78903 0.68288 0.006628 -0.001797 -0.014544
6.51209 9.75537 4.81807 -0.012204 0.007562 0.019671
0.75917 7.78396 2.08840 0.008522 -0.000212 0.022407
0.76026 9.71192 3.44252 0.013425 0.009750 0.019190
6.56791 13.71115 4.73780 0.035418 -0.114095 -0.014094
0.80198 13.63111 3.33852 -0.058979 -0.019195 -0.034833
6.51369 11.61830 0.71410 0.030746 0.031738 -0.030844
6.47811 5.81637 4.79103 0.004660 0.006233 0.013981
0.76869 11.62109 2.09759 0.001796 0.010799 0.034258
0.72971 5.79753 3.40186 0.002168 0.003605 -0.000840
2.62288 16.73025 5.60495 -0.177213 0.812210 -0.019962
6.50924 7.79878 6.12280 0.002453 -0.003922 -0.020931
6.51080 9.72829 10.17730 0.025002 0.010307 0.007356
0.76169 7.82393 7.52126 0.006765 0.016795 0.029769
0.76745 9.81240 8.80749 0.006198 0.018664 -0.055179
6.51242 13.60877 10.28652 0.084626 0.027528 0.017348
0.78100 13.75301 8.93924 -0.023727 -0.434094 0.201217
6.52142 11.75074 6.09274 0.000638 0.023188 -0.039604
6.47820 5.79781 10.21488 0.005288 -0.001161 0.006905
0.76765 11.81569 7.50282 0.005523 0.050047 0.058358
0.73236 5.82398 8.83278 0.005789 0.016191 -0.020510
2.67479 7.79000 0.68270 -0.000542 -0.014347 -0.020800
2.67574 9.77609 4.81770 0.015013 0.019306 0.016861
4.59057 7.79126 2.08746 -0.006567 0.015696 0.033507
4.59627 9.71762 3.44821 -0.007660 0.024488 0.008902
2.73445 13.70996 4.68365 0.032794 0.419093 0.288082
4.65497 13.65474 3.34813 0.084062 -0.046464 -0.021200
2.69495 11.61332 0.73436 0.010611 -0.009606 -0.007757
2.64605 5.81380 4.78873 -0.000051 0.023857 0.013958
4.61370 11.63785 2.11502 0.032105 -0.010404 -0.015499
4.56253 5.80563 3.40288 0.000702 -0.000677 -0.005678
2.67401 7.80459 6.11798 -0.003683 0.020513 -0.032962
2.68318 9.73310 10.18422 -0.016769 -0.019748 0.010939
4.59018 7.80791 7.51607 -0.003188 -0.001436 0.014541
4.59467 9.78303 8.80573 -0.001737 0.012682 -0.039089
2.67850 13.59032 10.31366 0.029872 -0.047692 0.076267
4.58334 13.65943 8.93900 0.018732 0.209422 -0.161787
2.68344 11.78742 6.09153 -0.018952 -0.082430 0.021943
2.64818 5.79718 10.21611 -0.002140 0.004107 0.011412
4.60070 11.76636 7.49434 -0.004344 -0.017010 0.044773
4.56257 5.81480 8.83001 0.000324 0.004396 -0.013802
4.58370 16.70583 8.07357 -0.139116 0.025269 0.041809
2.82480 15.10712 5.58444 0.001545 -0.643484 -0.251193
0.85569 14.93219 2.27966 -0.013469 0.031429 -0.034345
2.56370 4.51144 5.85975 -0.005967 0.026010 -0.006750
0.64529 4.48730 2.34095 -0.006405 0.005547 0.008229
2.79215 14.91189 0.50610 0.039444 0.009310 0.028510
1.04778 15.26587 8.37911 0.158648 -0.004178 -0.060601
2.56209 4.49131 0.44449 -0.008193 0.000675 -0.005861
0.64765 4.54043 7.73987 -0.007883 0.006898 0.011770
6.60708 14.99505 5.78132 0.127799 0.126292 0.067382
4.70982 14.96638 2.30198 0.028032 -0.002290 -0.007420
6.39318 4.51555 5.86314 -0.007782 -0.000396 -0.008262
4.47942 4.49735 2.33977 -0.008179 -0.002062 0.007655
6.59885 14.93570 0.48049 0.040310 0.001772 -0.044937
4.58375 15.07781 8.07694 -0.033461 -0.134923 0.080725
6.39456 4.49183 0.44295 -0.009128 -0.001416 -0.005302
4.47854 4.52626 7.74361 -0.003697 -0.001261 0.006742
0.09078 15.02887 1.62606 -0.003575 -0.013712 0.016219
7.15275 4.43538 6.51612 0.009494 -0.003919 0.006453
1.40316 4.39985 1.68850 0.009668 -0.003331 -0.006288
2.02136 15.04037 1.14383 -0.032190 0.020853 0.025167
0.49577 15.74231 7.73937 -0.160213 0.241550 -0.202087
7.15227 4.40299 1.09546 0.009408 -0.003762 0.005328
1.40953 4.44852 7.09103 0.008812 0.001255 -0.003767
7.22042 15.75152 5.64504 -0.093183 0.010288 -0.046369
3.93756 15.04898 1.65522 -0.022490 0.027793 -0.025364
3.32279 4.42520 6.51221 0.009671 0.003918 0.004879
5.23729 4.40886 1.68753 0.009875 -0.005016 -0.008246
5.84046 15.05059 1.13443 -0.069799 0.020520 0.053637
3.32005 4.40509 1.09695 0.010581 -0.004765 0.007548
5.23915 4.44065 7.09218 0.009552 -0.005199 -0.004822
3.33578 19.06207 7.12637 -0.020502 0.490098 0.059094
3.43780 17.42802 7.00236 -0.399312 -0.158084 0.291922
6.06774 17.19567 7.77792 0.089502 0.032164 -0.084171
2.26133 17.20477 4.09950 0.003201 -0.043399 0.237430
4.20102 17.22677 9.52652 -0.037801 -0.010986 0.192121
1.04918 16.90880 6.17284 0.323704 -0.204999 -0.191449
3.31742 20.04240 7.17515 -0.020351 -0.291657 0.000091
4.31240 17.45565 5.32903 0.081352 -0.516687 -0.557213
-----------------------------------------------------------------------------------
total drift: 0.043610 0.004205 0.052072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3386739042 eV
energy without entropy= -445.3077814539 energy(sigma->0) = -445.32837642
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.164 1.792
6 0.709 0.927 0.154 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.893 0.462 1.953
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 0.724 0.916 0.059 1.699
16 0.712 0.926 0.151 1.789
17 0.706 0.926 0.173 1.805
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.921 0.060 1.704
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.914 0.162 1.780
27 0.711 0.927 0.153 1.791
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.933 0.154 1.797
37 0.705 0.914 0.162 1.782
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.958 0.491 2.078
43 1.236 2.967 0.005 4.208
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.246 2.950 0.010 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.236 2.970 0.005 4.211
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 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.034 2.002 0.008 3.044
75 1.474 3.752 0.006 5.231
76 1.474 3.748 0.005 5.227
77 1.475 3.749 0.006 5.230
78 1.471 3.746 0.004 5.221
79 1.471 3.742 0.007 5.220
80 1.492 3.648 0.004 5.144
--------------------------------------------------
tot 61.83 110.31 5.00 177.14
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 747.732
User time (sec): 746.209
System time (sec): 1.524
Elapsed time (sec): 747.814
Maximum memory used (kb): 1570928.
Average memory used (kb): N/A
Minor page faults: 154932
Major page faults: 0
Voluntary context switches: 8060