iterations/neb0_image03_iter51_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 19:37:36
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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.66 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 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 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.356 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.032 0.622 0.734- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 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 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.727 0.649- 74 1.09
74 0.452 0.684 0.642- 73 1.09 11 1.67 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.549- 11 1.63
79 0.450 0.784 0.645-
80 0.578 0.766 0.516-
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)
0.848383340 0.307107430 0.063023460
0.848886410 0.385172540 0.444795570
0.098357460 0.307020680 0.192958540
0.098650920 0.383206820 0.317876240
0.855762640 0.541143160 0.436528000
0.103617770 0.537568410 0.307725610
0.849893600 0.458760390 0.064771480
0.845051840 0.229339100 0.442150890
0.099715330 0.458521000 0.193197640
0.094923580 0.228581080 0.313951570
0.332803910 0.657254260 0.528946850
0.848797440 0.307682150 0.564571200
0.849148720 0.383682170 0.939100840
0.098858480 0.308202920 0.693803970
0.099532930 0.386479980 0.812338670
0.849962120 0.537591400 0.948628570
0.101070640 0.541665320 0.823732860
0.850181540 0.464054860 0.562565110
0.845031690 0.228520110 0.942681870
0.099160330 0.465421310 0.693350690
0.095130460 0.229388110 0.814884280
0.348364710 0.307081960 0.063045550
0.348803620 0.385344990 0.444677260
0.598355810 0.307073050 0.192889700
0.599021220 0.383258040 0.317862810
0.354463560 0.540028160 0.433933780
0.606162490 0.538434780 0.308702370
0.350339700 0.458329420 0.066414440
0.345026070 0.229160790 0.442013480
0.600935620 0.458997020 0.194207310
0.595058430 0.228685780 0.313975430
0.348593360 0.307666150 0.564260060
0.349451490 0.383701500 0.939535700
0.598569690 0.307929340 0.693541680
0.599092860 0.385888500 0.812192310
0.348681510 0.536650540 0.951300950
0.596998330 0.539579230 0.824042540
0.349112250 0.464064630 0.562904040
0.345078420 0.228487360 0.942752570
0.599617800 0.464272700 0.692314500
0.595040170 0.229275970 0.814797910
0.597005930 0.658964010 0.743103540
0.355506160 0.592863230 0.521775000
0.111493840 0.589707630 0.211703470
0.334054030 0.177858540 0.541122780
0.083743130 0.176874780 0.215983970
0.362656530 0.588725160 0.046784360
0.128428420 0.599099600 0.753345690
0.333870410 0.176916150 0.041069960
0.084077910 0.178544460 0.714511450
0.853459770 0.593881110 0.526452910
0.614287770 0.590030900 0.211497120
0.833878450 0.178098450 0.541398090
0.584049240 0.177020060 0.215922700
0.861679010 0.589618960 0.044730430
0.594760090 0.594309270 0.743457230
0.833984020 0.176952500 0.040992710
0.583964230 0.178331020 0.714738510
0.011760290 0.593346600 0.151250250
0.933142990 0.174780840 0.601550180
0.182754360 0.173362520 0.155843760
0.262492490 0.593661040 0.106117750
0.031510530 0.622482120 0.733945720
0.932948410 0.173463760 0.101198120
0.183491120 0.175027880 0.654532190
0.941744410 0.621811020 0.520390700
0.513216170 0.593870860 0.152134370
0.433223650 0.174469620 0.601305350
0.683001200 0.173522830 0.155727080
0.761904500 0.594095720 0.105001220
0.432873710 0.173455230 0.101235760
0.683294210 0.174930190 0.654654310
0.441885200 0.726598830 0.649263130
0.452420760 0.683824440 0.642298110
0.797818960 0.674985810 0.720276500
0.362318480 0.679808660 0.393124720
0.560025450 0.680077440 0.879615500
0.125757260 0.668202300 0.548902940
0.449935280 0.784351270 0.644784700
0.577936050 0.766236360 0.515560810
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)
0.84838334 0.30710743 0.06302346
0.84888641 0.38517254 0.44479557
0.09835746 0.30702068 0.19295854
0.09865092 0.38320682 0.31787624
0.85576264 0.54114316 0.43652800
0.10361777 0.53756841 0.30772561
0.84989360 0.45876039 0.06477148
0.84505184 0.22933910 0.44215089
0.09971533 0.45852100 0.19319764
0.09492358 0.22858108 0.31395157
0.33280391 0.65725426 0.52894685
0.84879744 0.30768215 0.56457120
0.84914872 0.38368217 0.93910084
0.09885848 0.30820292 0.69380397
0.09953293 0.38647998 0.81233867
0.84996212 0.53759140 0.94862857
0.10107064 0.54166532 0.82373286
0.85018154 0.46405486 0.56256511
0.84503169 0.22852011 0.94268187
0.09916033 0.46542131 0.69335069
0.09513046 0.22938811 0.81488428
0.34836471 0.30708196 0.06304555
0.34880362 0.38534499 0.44467726
0.59835581 0.30707305 0.19288970
0.59902122 0.38325804 0.31786281
0.35446356 0.54002816 0.43393378
0.60616249 0.53843478 0.30870237
0.35033970 0.45832942 0.06641444
0.34502607 0.22916079 0.44201348
0.60093562 0.45899702 0.19420731
0.59505843 0.22868578 0.31397543
0.34859336 0.30766615 0.56426006
0.34945149 0.38370150 0.93953570
0.59856969 0.30792934 0.69354168
0.59909286 0.38588850 0.81219231
0.34868151 0.53665054 0.95130095
0.59699833 0.53957923 0.82404254
0.34911225 0.46406463 0.56290404
0.34507842 0.22848736 0.94275257
0.59961780 0.46427270 0.69231450
0.59504017 0.22927597 0.81479791
0.59700593 0.65896401 0.74310354
0.35550616 0.59286323 0.52177500
0.11149384 0.58970763 0.21170347
0.33405403 0.17785854 0.54112278
0.08374313 0.17687478 0.21598397
0.36265653 0.58872516 0.04678436
0.12842842 0.59909960 0.75334569
0.33387041 0.17691615 0.04106996
0.08407791 0.17854446 0.71451145
0.85345977 0.59388111 0.52645291
0.61428777 0.59003090 0.21149712
0.83387845 0.17809845 0.54139809
0.58404924 0.17702006 0.21592270
0.86167901 0.58961896 0.04473043
0.59476009 0.59430927 0.74345723
0.83398402 0.17695250 0.04099271
0.58396423 0.17833102 0.71473851
0.01176029 0.59334660 0.15125025
0.93314299 0.17478084 0.60155018
0.18275436 0.17336252 0.15584376
0.26249249 0.59366104 0.10611775
0.03151053 0.62248212 0.73394572
0.93294841 0.17346376 0.10119812
0.18349112 0.17502788 0.65453219
0.94174441 0.62181102 0.52039070
0.51321617 0.59387086 0.15213437
0.43322365 0.17446962 0.60130535
0.68300120 0.17352283 0.15572708
0.76190450 0.59409572 0.10500122
0.43287371 0.17345523 0.10123576
0.68329421 0.17493019 0.65465431
0.44188520 0.72659883 0.64926313
0.45242076 0.68382444 0.64229811
0.79781896 0.67498581 0.72027650
0.36231848 0.67980866 0.39312472
0.56002545 0.68007744 0.87961550
0.12575726 0.66820230 0.54890294
0.44993528 0.78435127 0.64478470
0.57793605 0.76623636 0.51556081
position of ions in cartesian coordinates (Angst):
6.50124637 7.77786419 0.68300162
6.50510145 9.75495678 4.82036524
0.75372305 7.77566715 2.09114187
0.75597187 9.70517256 3.44490746
6.55779469 13.70509990 4.73076743
0.79403333 13.61456507 3.33490244
6.51281965 11.61865739 0.70194537
6.47571676 5.80828791 4.79170415
0.76412855 11.61259455 2.09373306
0.72740889 5.78909015 3.40237479
2.55030964 16.64575284 5.73233454
6.50441966 7.79241967 6.11840488
6.50711156 9.71721137 10.17727997
0.75756242 7.80560879 7.51893401
0.76273080 9.78806927 8.80352537
6.51334472 13.61514731 10.28053446
0.77451442 13.71832423 8.92700717
6.51502616 11.75274620 6.09666436
6.47556234 5.78754601 10.21608852
0.75987552 11.78735318 7.51402170
0.72899423 5.80952915 8.83111281
2.66955361 7.77721914 0.68324102
2.67291702 9.75932429 4.81908308
4.58526041 7.77699348 2.09039583
4.59035951 9.70646977 3.44476192
2.71628971 13.67686119 4.70265320
4.64508378 13.63650693 3.34548785
2.68468816 11.60774256 0.71975055
2.64396928 5.80377200 4.79021501
4.60502975 11.62465033 2.10467511
4.55999225 5.79174180 3.40263337
2.67130578 7.79201445 6.11503298
2.67788171 9.71770093 10.18199266
4.58689939 7.79868005 7.51609151
4.59090850 9.77308933 8.80193923
2.67198128 13.59131891 10.30949573
4.57485790 13.66549149 8.93036326
2.67528208 11.75299363 6.10033744
2.64437044 5.78671658 10.21685472
4.59493116 11.75826325 7.50279224
4.55985233 5.80668907 8.83017680
4.57491614 16.68905431 8.05320627
2.72427925 15.01497274 5.65461134
0.85438845 14.93505338 2.29428555
2.55988944 4.50448096 5.86428826
0.64173198 4.47956605 2.34067444
2.77907326 14.91017115 0.50701427
0.98415983 15.17291629 8.16420311
2.55848234 4.48061380 0.44508583
0.64429743 4.52185270 7.74334636
6.54014756 15.04075177 5.70530706
4.70734861 14.94324058 2.29204928
6.39009395 4.51055696 5.86727186
4.47562773 4.48324544 2.34001044
6.60313242 14.93280770 0.48475530
4.55770605 15.05159543 8.05703930
6.39090294 4.48153441 0.44424866
4.47497629 4.51644708 7.74580706
0.09012028 15.02721466 1.63913828
7.15076805 4.42653451 6.51915570
1.40046494 4.39061385 1.68891935
2.01150620 15.03517823 1.15002565
0.24146834 15.76510667 7.95396059
7.14927696 4.39317788 1.09671034
1.40611080 4.43279109 7.09333552
7.21668159 15.74811025 5.63960932
3.93282683 15.04049217 1.64871972
3.31983615 4.41865249 6.51650242
5.23390650 4.39467390 1.68765486
5.83855037 15.04618702 1.13792552
3.31715453 4.39296185 1.09711825
5.23615186 4.43031698 7.09465897
3.38621048 18.40198729 7.03623335
3.46694553 17.31867453 6.96075162
6.11376647 17.09482562 7.80582370
2.77648274 17.21697008 4.26039480
4.29153103 17.22377726 9.53262187
0.96369046 16.92302509 5.94860388
3.44789904 19.86463713 6.98769944
4.42878174 19.40585530 5.58726654
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098544E+04 (-0.1159965E+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 = 22456.27206171
-Hartree energ DENC = -36639.11387654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77096062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01311038
eigenvalues EBANDS = -528.48579310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.54381596 eV
energy without entropy = 2098.53070558 energy(sigma->0) = 2098.53944583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237731E+04 (-0.2147949E+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 = 22456.27206171
-Hartree energ DENC = -36639.11387654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77096062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00697742
eigenvalues EBANDS = -2766.21027456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.18679846 eV
energy without entropy = -139.19377588 energy(sigma->0) = -139.18912427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248388E+03 (-0.3193185E+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 = 22456.27206171
-Hartree energ DENC = -36639.11387654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77096062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089434
eigenvalues EBANDS = -3091.01116652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.02556218 eV
energy without entropy = -463.99466784 energy(sigma->0) = -464.01526407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1291841E+02 (-0.1287447E+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 = 22456.27206171
-Hartree energ DENC = -36639.11387654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77096062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03123527
eigenvalues EBANDS = -3103.92923222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.94396881 eV
energy without entropy = -476.91273354 energy(sigma->0) = -476.93355705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4403024E+00 (-0.4400855E+00)
number of electron 325.9999736 magnetization
augmentation part 12.3246436 magnetization
Broyden mixing:
rms(total) = 0.43244E+01 rms(broyden)= 0.43213E+01
rms(prec ) = 0.45262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -36639.11387654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77096062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03126899
eigenvalues EBANDS = -3104.36950089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38427120 eV
energy without entropy = -477.35300221 energy(sigma->0) = -477.37384820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2427124E+02 (-0.1475285E+02)
number of electron 325.9999770 magnetization
augmentation part 7.8972818 magnetization
Broyden mixing:
rms(total) = 0.42295E+01 rms(broyden)= 0.42273E+01
rms(prec ) = 0.46391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37029.71501056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.87834059
PAW double counting = 19956.18243312 -19287.68892203
entropy T*S EENTRO = 0.01916167
eigenvalues EBANDS = -2709.94296742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.11302870 eV
energy without entropy = -453.13219037 energy(sigma->0) = -453.11941593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7508976E+00 (-0.8354559E+01)
number of electron 325.9999768 magnetization
augmentation part 9.6017294 magnetization
Broyden mixing:
rms(total) = 0.21943E+01 rms(broyden)= 0.21910E+01
rms(prec ) = 0.23297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
1.1566 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37063.66720833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46915310
PAW double counting = 23430.59122146 -22760.22149916
entropy T*S EENTRO = -0.02313248
eigenvalues EBANDS = -2677.16639682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.86392631 eV
energy without entropy = -453.84079382 energy(sigma->0) = -453.85621548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6451228E+01 (-0.9876450E+00)
number of electron 325.9999771 magnetization
augmentation part 9.6330491 magnetization
Broyden mixing:
rms(total) = 0.13611E+01 rms(broyden)= 0.13610E+01
rms(prec ) = 0.14951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
0.3929 0.9532 1.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37112.08713939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27518174
PAW double counting = 28993.79949097 -28324.38392845
entropy T*S EENTRO = -0.01589683
eigenvalues EBANDS = -2626.15434183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.41269787 eV
energy without entropy = -447.39680104 energy(sigma->0) = -447.40739893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4298480E+00 (-0.2015359E+01)
number of electron 325.9999805 magnetization
augmentation part 8.8264316 magnetization
Broyden mixing:
rms(total) = 0.11972E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.12522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.9656 0.9659 0.3841 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37138.56053279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54249531
PAW double counting = 34822.18249971 -34153.83562701
entropy T*S EENTRO = 0.02257601
eigenvalues EBANDS = -2604.48819704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.98284988 eV
energy without entropy = -447.00542589 energy(sigma->0) = -446.99037521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8423015E+00 (-0.3673090E+00)
number of electron 325.9999803 magnetization
augmentation part 8.8077973 magnetization
Broyden mixing:
rms(total) = 0.10758E+01 rms(broyden)= 0.10751E+01
rms(prec ) = 0.11304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
1.9075 0.9672 0.3923 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37139.51963659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52800440
PAW double counting = 34878.61934784 -34210.03346111
entropy T*S EENTRO = 0.02892743
eigenvalues EBANDS = -2602.91766624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14054836 eV
energy without entropy = -446.16947579 energy(sigma->0) = -446.15019083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5942318E+00 (-0.3557996E-01)
number of electron 325.9999803 magnetization
augmentation part 8.8490689 magnetization
Broyden mixing:
rms(total) = 0.95389E+00 rms(broyden)= 0.95357E+00
rms(prec ) = 0.10106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
1.6278 1.1519 1.1519 0.9217 0.3995 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37138.54009625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31323782
PAW double counting = 34516.54728923 -33847.66373818
entropy T*S EENTRO = 0.00975342
eigenvalues EBANDS = -2603.36669853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54631657 eV
energy without entropy = -445.55606999 energy(sigma->0) = -445.54956771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9641512E+00 (-0.3145628E+00)
number of electron 325.9999765 magnetization
augmentation part 9.6618771 magnetization
Broyden mixing:
rms(total) = 0.11080E+01 rms(broyden)= 0.10957E+01
rms(prec ) = 0.12233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.2290 1.0100 1.0100 0.8160 0.8160 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37142.21399599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.48014895
PAW double counting = 33396.00789731 -32726.36935358
entropy T*S EENTRO = 0.01978659
eigenvalues EBANDS = -2598.66058454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58216534 eV
energy without entropy = -444.60195193 energy(sigma->0) = -444.58876087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1419591E-01 (-0.7008029E+00)
number of electron 325.9999801 magnetization
augmentation part 8.9375901 magnetization
Broyden mixing:
rms(total) = 0.59607E+00 rms(broyden)= 0.58007E+00
rms(prec ) = 0.63263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
2.3409 1.0546 1.0546 0.6556 0.6556 0.6263 0.3797 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37143.37145571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06019625
PAW double counting = 34642.45510182 -33973.04257542
entropy T*S EENTRO = 0.00329748
eigenvalues EBANDS = -2598.85486159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59636125 eV
energy without entropy = -444.59965873 energy(sigma->0) = -444.59746041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3967285E+00 (-0.2749950E-01)
number of electron 325.9999797 magnetization
augmentation part 9.0020897 magnetization
Broyden mixing:
rms(total) = 0.31897E+00 rms(broyden)= 0.31882E+00
rms(prec ) = 0.35224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
2.3563 1.3044 1.3044 1.0171 0.5759 0.5759 0.7129 0.3710 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37147.26047729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01360291
PAW double counting = 34546.84968581 -33877.34155201
entropy T*S EENTRO = -0.02575889
eigenvalues EBANDS = -2594.58906918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19963273 eV
energy without entropy = -444.17387385 energy(sigma->0) = -444.19104644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1053896E-01 (-0.1064550E+00)
number of electron 325.9999781 magnetization
augmentation part 9.3439512 magnetization
Broyden mixing:
rms(total) = 0.43934E+00 rms(broyden)= 0.43340E+00
rms(prec ) = 0.47614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
2.3865 1.5980 1.5980 0.9255 0.9255 0.8834 0.5211 0.5211 0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37150.72015823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89310543
PAW double counting = 34545.85427964 -33876.23173152
entropy T*S EENTRO = -0.07046807
eigenvalues EBANDS = -2591.06805694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18909377 eV
energy without entropy = -444.11862571 energy(sigma->0) = -444.16560442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1081081E-01 (-0.4370358E-01)
number of electron 325.9999794 magnetization
augmentation part 9.0858944 magnetization
Broyden mixing:
rms(total) = 0.18833E+00 rms(broyden)= 0.18248E+00
rms(prec ) = 0.20076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.5128 1.8213 1.8213 0.9278 0.9278 0.8708 0.8708 0.5050 0.5050 0.3743
0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37154.03963179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17395179
PAW double counting = 34795.68582576 -34126.15233523
entropy T*S EENTRO = -0.02085888
eigenvalues EBANDS = -2587.97917053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17828296 eV
energy without entropy = -444.15742408 energy(sigma->0) = -444.17133000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6149307E-02 (-0.1756416E-02)
number of electron 325.9999790 magnetization
augmentation part 9.1740528 magnetization
Broyden mixing:
rms(total) = 0.56914E-01 rms(broyden)= 0.55139E-01
rms(prec ) = 0.61239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.2791 2.2791 1.4184 1.4184 1.0198 1.0198 0.7285 0.7285 0.5163 0.5163
0.3746 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37157.97341830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25329297
PAW double counting = 34853.96365633 -34184.41135075
entropy T*S EENTRO = -0.04360660
eigenvalues EBANDS = -2584.11464323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17213366 eV
energy without entropy = -444.12852705 energy(sigma->0) = -444.15759812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1380543E-01 (-0.8386685E-03)
number of electron 325.9999787 magnetization
augmentation part 9.2212100 magnetization
Broyden mixing:
rms(total) = 0.15225E+00 rms(broyden)= 0.15170E+00
rms(prec ) = 0.16809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
2.3686 2.3686 1.5500 1.5500 0.9819 0.9819 0.7830 0.7209 0.7209 0.5108
0.5108 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37158.75102431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23896884
PAW double counting = 34813.22272252 -34143.64317997
entropy T*S EENTRO = -0.05689824
eigenvalues EBANDS = -2583.35046385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18593909 eV
energy without entropy = -444.12904085 energy(sigma->0) = -444.16697301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1309942E-01 (-0.5270641E-03)
number of electron 325.9999791 magnetization
augmentation part 9.1412031 magnetization
Broyden mixing:
rms(total) = 0.36625E-01 rms(broyden)= 0.32734E-01
rms(prec ) = 0.35994E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.6685 2.6685 1.3034 1.3034 1.2279 1.0626 1.0626 0.8141 0.7096 0.7096
0.5086 0.5086 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37159.27835137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30740407
PAW double counting = 34861.84060577 -34192.28217145
entropy T*S EENTRO = -0.02979894
eigenvalues EBANDS = -2582.88446368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17283967 eV
energy without entropy = -444.14304073 energy(sigma->0) = -444.16290669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8410202E-02 (-0.1599857E-03)
number of electron 325.9999790 magnetization
augmentation part 9.1558028 magnetization
Broyden mixing:
rms(total) = 0.61650E-02 rms(broyden)= 0.61099E-02
rms(prec ) = 0.78300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.9440 2.2642 1.4385 1.4385 1.2286 1.2286 0.9504 0.9504 0.7115 0.7115
0.7598 0.5092 0.5092 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37160.36659582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32348238
PAW double counting = 34869.68493389 -34200.13258782
entropy T*S EENTRO = -0.03626968
eigenvalues EBANDS = -2581.80814874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18124987 eV
energy without entropy = -444.14498019 energy(sigma->0) = -444.16915998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9964256E-03 (-0.3448097E-04)
number of electron 325.9999790 magnetization
augmentation part 9.1589626 magnetization
Broyden mixing:
rms(total) = 0.13892E-01 rms(broyden)= 0.13858E-01
rms(prec ) = 0.15795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.9146 2.3370 1.7088 1.3890 1.3890 1.2128 0.9445 0.9445 0.5092 0.5092
0.7036 0.7036 0.3744 0.3744 0.7239 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37160.79849930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33077764
PAW double counting = 34871.33475302 -34201.78417595
entropy T*S EENTRO = -0.03754943
eigenvalues EBANDS = -2581.38148819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18224630 eV
energy without entropy = -444.14469687 energy(sigma->0) = -444.16972982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1041727E-02 (-0.1358532E-04)
number of electron 325.9999790 magnetization
augmentation part 9.1553642 magnetization
Broyden mixing:
rms(total) = 0.47122E-02 rms(broyden)= 0.46307E-02
rms(prec ) = 0.55650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
3.1158 2.5158 2.1477 1.4008 1.4008 1.0928 1.0928 0.9682 0.9682 0.7742
0.7742 0.7003 0.7003 0.5091 0.5091 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37161.15655488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33147242
PAW double counting = 34867.64599006 -34198.09828725
entropy T*S EENTRO = -0.03577394
eigenvalues EBANDS = -2581.02407036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18328802 eV
energy without entropy = -444.14751409 energy(sigma->0) = -444.17136338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1223789E-02 (-0.1655288E-04)
number of electron 325.9999791 magnetization
augmentation part 9.1535907 magnetization
Broyden mixing:
rms(total) = 0.20228E-02 rms(broyden)= 0.19122E-02
rms(prec ) = 0.23823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
3.3903 3.0203 2.4766 1.4894 1.4894 1.0216 1.0216 1.1147 1.1147 0.8015
0.8015 0.7788 0.7031 0.7031 0.5091 0.5091 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37161.68368525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33973560
PAW double counting = 34867.67137939 -34198.12670407
entropy T*S EENTRO = -0.03497945
eigenvalues EBANDS = -2580.50419395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18451181 eV
energy without entropy = -444.14953236 energy(sigma->0) = -444.17285199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1031847E-02 (-0.1565703E-04)
number of electron 325.9999791 magnetization
augmentation part 9.1469234 magnetization
Broyden mixing:
rms(total) = 0.14645E-01 rms(broyden)= 0.14553E-01
rms(prec ) = 0.16115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
4.6378 2.7176 1.9538 1.9538 1.4680 1.4680 1.0107 1.0107 0.9613 0.9613
0.9190 0.7765 0.7765 0.6986 0.6986 0.5092 0.5092 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37162.15551425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34702126
PAW double counting = 34870.74604878 -34201.20396250
entropy T*S EENTRO = -0.03253100
eigenvalues EBANDS = -2580.04054187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18554366 eV
energy without entropy = -444.15301266 energy(sigma->0) = -444.17469999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8556046E-05 (-0.4856540E-05)
number of electron 325.9999791 magnetization
augmentation part 9.1469234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22456.27206171
-Hartree energ DENC = -37162.32080302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34574363
PAW double counting = 34871.52707358 -34201.98367788
entropy T*S EENTRO = -0.03366321
eigenvalues EBANDS = -2579.87416123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18555221 eV
energy without entropy = -444.15188900 energy(sigma->0) = -444.17433114
--------------------------------------------------------------------------------------------------------
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 -89.7377 2 -89.7661 3 -89.7360 4 -89.7361 5 -89.8641
6 -89.8770 7 -89.5978 8 -90.0795 9 -89.5977 10 -90.0733
11 -90.3429 12 -89.7049 13 -89.7407 14 -89.7156 15 -89.7919
16 -89.8534 17 -89.8506 18 -89.7155 19 -90.0706 20 -89.7301
21 -90.0815 22 -89.7338 23 -89.7769 24 -89.7370 25 -89.7383
26 -89.9668 27 -89.8682 28 -89.5711 29 -90.0838 30 -89.5997
31 -90.0719 32 -89.7103 33 -89.7407 34 -89.7111 35 -89.7823
36 -89.7965 37 -89.9355 38 -89.7331 39 -90.0689 40 -89.7397
41 -90.0790 42 -90.2405 43 -76.5344 44 -76.6783 45 -76.8650
46 -76.8670 47 -76.6099 48 -76.4008 49 -76.8661 50 -76.8675
51 -76.3661 52 -76.6481 53 -76.8586 54 -76.8647 55 -76.6529
56 -76.4834 57 -76.8673 58 -76.8612 59 -39.8693 60 -40.1702
61 -40.2024 62 -39.8302 63 -40.3188 64 -40.1999 65 -40.1735
66 -40.1677 67 -39.8081 68 -40.1778 69 -40.1996 70 -39.8150
71 -40.2010 72 -40.1690 73 -37.6007 74 -67.9137 75 -80.5651
76 -80.3678 77 -80.3617 78 -80.8606 79 -79.2993 80 -78.7996
E-fermi : -0.7678 XC(G=0): -5.5608 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1286 2.00000
2 -24.9183 2.00000
3 -24.4293 2.00000
4 -24.3476 2.00000
5 -22.9127 2.00000
6 -21.6043 2.00000
7 -21.5611 2.00000
8 -21.4609 2.00000
9 -21.0734 2.00000
10 -21.0728 2.00000
11 -21.0697 2.00000
12 -21.0672 2.00000
13 -20.8888 2.00000
14 -20.8574 2.00000
15 -20.7281 2.00000
16 -20.6845 2.00000
17 -20.6334 2.00000
18 -20.6250 2.00000
19 -20.6151 2.00000
20 -20.5724 2.00000
21 -20.5254 2.00000
22 -20.3087 2.00000
23 -15.9375 2.00000
24 -12.2419 2.00000
25 -11.5678 2.00000
26 -11.2458 2.00000
27 -11.1667 2.00000
28 -10.8288 2.00000
29 -10.8200 2.00000
30 -10.6158 2.00000
31 -10.5037 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
19.181 26.765 0.001 0.001 0.000 0.003 0.002 0.000
26.765 37.352 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.940
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 28391.62048-33847.92340 27912.50942 136.61392 -124.35875 -92.01668
Hartree 32834.15476-27570.17774 31901.63688 114.44938 -128.78472 -64.65797
E(xc) -1327.85071 -1329.26957 -1327.33616 0.15152 -0.03529 -0.14294
Local -65478.74477 57142.24138-64039.46145 -265.90819 260.47646 139.87946
n-local 894.52160 908.17748 910.97095 -2.99047 2.90007 1.44672
augment -24.79680 -18.40743 -26.63755 1.66300 -1.59092 4.08704
Kinetic 4561.94533 4553.03156 4503.61883 16.02270 -9.92953 10.23062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5934553 -17.7710677 -20.1424178 0.0018693 -1.3226729 -1.1737555
in kB -3.4990976 -13.5372387 -15.3436317 0.0014239 -1.0075556 -0.8941167
external PRESSURE = -10.7933227 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)
-----------------------------------------------------------------------------------
6.50125 7.77786 0.68300 0.002129 0.009690 0.003073
6.50510 9.75496 4.82037 -0.001695 0.009094 -0.002446
0.75372 7.77567 2.09114 0.001234 0.005006 0.003440
0.75597 9.70517 3.44491 -0.002587 0.010434 0.010261
6.55779 13.70510 4.73077 0.008325 0.023860 0.023562
0.79403 13.61457 3.33490 0.002284 -0.009358 -0.004756
6.51282 11.61866 0.70195 0.003615 -0.007628 0.015720
6.47572 5.80829 4.79170 0.001939 -0.002615 -0.003521
0.76413 11.61259 2.09373 -0.011451 -0.016225 -0.016176
0.72741 5.78909 3.40237 0.002192 -0.001262 0.006573
2.55031 16.64575 5.73233 -0.046731 -0.029444 0.054457
6.50442 7.79242 6.11840 0.003031 0.002330 0.005930
6.50711 9.71721 10.17728 0.009287 0.021939 -0.005745
0.75756 7.80561 7.51893 0.002883 0.006766 -0.001336
0.76273 9.78807 8.80353 -0.006846 -0.005072 0.003719
6.51334 13.61515 10.28053 -0.002267 -0.003067 0.021038
0.77451 13.71832 8.92701 0.002349 0.085579 -0.017321
6.51503 11.75275 6.09666 -0.004811 -0.011625 -0.000933
6.47556 5.78755 10.21609 0.002888 -0.004360 -0.008823
0.75988 11.78735 7.51402 -0.002789 -0.036512 -0.014499
0.72899 5.80953 8.83111 0.001850 0.005956 -0.001194
2.66955 7.77722 0.68324 -0.002745 -0.002328 0.002233
2.67292 9.75932 4.81908 0.001496 -0.015710 -0.017296
4.58526 7.77699 2.09040 -0.001819 0.011537 0.006679
4.59036 9.70647 3.44476 0.002016 0.031560 0.004662
2.71629 13.67686 4.70265 -0.009683 -0.057556 -0.024054
4.64508 13.63651 3.34549 -0.001763 -0.007750 0.015146
2.68469 11.60774 0.71975 0.008998 -0.032475 0.039718
2.64397 5.80377 4.79022 0.000049 0.006186 -0.001461
4.60503 11.62465 2.10468 0.021864 -0.004946 -0.030947
4.55999 5.79174 3.40263 -0.000817 -0.005110 0.005970
2.67131 7.79201 6.11503 -0.000759 0.000260 0.003802
2.67788 9.71770 10.18199 -0.006515 0.000862 -0.009095
4.58690 7.79868 7.51609 -0.000944 -0.006132 -0.008630
4.59091 9.77309 8.80194 0.006633 -0.010865 0.011818
2.67198 13.59132 10.30950 0.058843 -0.001559 0.014867
4.57486 13.66549 8.93036 0.045504 -0.064893 0.041147
2.67528 11.75299 6.10034 0.002010 -0.038222 0.009110
2.64437 5.78672 10.21685 -0.001467 -0.004471 -0.005199
4.59493 11.75826 7.50279 -0.000613 -0.016567 0.012619
4.55985 5.80669 8.83018 -0.002078 -0.002049 0.003072
4.57492 16.68905 8.05321 -0.043131 0.011063 -0.025260
2.72428 15.01497 5.65461 0.005261 0.172208 0.044496
0.85439 14.93505 2.29429 -0.013701 -0.002952 0.004115
2.55989 4.50448 5.86429 0.001531 0.009269 -0.000684
0.64173 4.47957 2.34067 0.002305 0.002587 0.003146
2.77907 14.91017 0.50701 0.000118 0.003715 0.017663
0.98416 15.17292 8.16420 0.038367 -0.238517 0.090333
2.55848 4.48061 0.44509 0.002765 -0.000056 -0.001881
0.64430 4.52185 7.74335 0.002279 0.002749 0.003768
6.54015 15.04075 5.70531 -0.056686 -0.073728 -0.010569
4.70735 14.94324 2.29205 -0.003280 0.004706 0.002152
6.39009 4.51056 5.86727 0.002750 -0.001168 -0.001241
4.47563 4.48325 2.34001 0.001785 -0.002932 0.002260
6.60313 14.93281 0.48476 0.002695 0.024489 0.006482
4.55771 15.05160 8.05704 -0.038918 0.075014 -0.042288
6.39090 4.48153 0.44425 0.000709 -0.000094 -0.001437
4.47498 4.51645 7.74581 0.002887 -0.002599 0.001646
0.09012 15.02721 1.63914 -0.006115 0.005476 0.004139
7.15077 4.42653 6.51916 0.001465 -0.001037 0.000577
1.40046 4.39061 1.68892 0.001549 -0.001442 -0.000598
2.01151 15.03518 1.15003 -0.009385 0.009263 0.010453
0.24147 15.76511 7.95396 -0.206425 0.126979 -0.011300
7.14928 4.39318 1.09671 0.000922 -0.002113 0.000798
1.40611 4.43279 7.09334 0.000900 -0.000340 0.000646
7.21668 15.74811 5.63961 0.000215 0.048182 -0.038735
3.93283 15.04049 1.64872 0.003850 0.005761 0.010173
3.31984 4.41865 6.51650 0.002075 0.003485 0.000301
5.23391 4.39467 1.68765 0.001757 -0.002782 -0.001339
5.83855 15.04619 1.13793 0.003711 -0.005073 -0.016682
3.31715 4.39296 1.09712 0.001839 -0.002409 0.001750
5.23615 4.43032 7.09466 0.002504 -0.001237 -0.000688
3.38621 18.40199 7.03623 0.074720 -0.563003 -0.129009
3.46695 17.31867 6.96075 -0.108199 -0.056030 0.168668
6.11377 17.09483 7.80582 0.027490 -0.028813 -0.051363
2.77648 17.21697 4.26039 0.143254 -0.012756 -0.007432
4.29153 17.22378 9.53262 -0.012434 -0.038662 0.058762
0.96369 16.92303 5.94860 -0.051667 -0.039142 -0.049435
3.44790 19.86464 6.98770 0.265669 0.245239 -0.383705
4.42878 19.40586 5.58727 -0.128470 0.493441 0.196134
-----------------------------------------------------------------------------------
total drift: 0.025231 0.015648 -0.002291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1855522136 eV
energy without entropy= -444.1518890049 energy(sigma->0) = -444.17433114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.165 1.793
6 0.710 0.927 0.152 1.788
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.478 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.925 0.152 1.788
17 0.705 0.923 0.164 1.792
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.704 0.921 0.171 1.796
27 0.711 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.932 0.153 1.796
37 0.704 0.922 0.173 1.799
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.973 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.197
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 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.962 2.256 0.007 3.226
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.231
78 1.471 3.757 0.005 5.233
79 1.499 3.572 0.003 5.073
80 1.502 3.544 0.002 5.048
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 737.457
User time (sec): 735.745
System time (sec): 1.712
Elapsed time (sec): 737.577
Maximum memory used (kb): 1574272.
Average memory used (kb): N/A
Minor page faults: 166177
Major page faults: 0
Voluntary context switches: 8512