iterations/neb0_image06_iter16_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 11:36:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.658 0.521- 76 1.58 78 1.64 43 1.66 74 1.73
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 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.100 0.541 0.825- 48 1.63 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.41
21 0.095 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 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 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 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.74
43 0.347 0.592 0.523- 26 1.66 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.601 0.771- 63 1.01 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.860 0.593 0.532- 66 0.98 5 1.66
52 0.615 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
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 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.067 0.627 0.713- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.528- 51 0.98
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.749 0.649- 79 0.96
74 0.462 0.686 0.634- 11 1.73 42 1.74
75 0.800 0.678 0.720- 42 1.60
76 0.317 0.679 0.384- 11 1.58
77 0.546 0.681 0.877- 42 1.60
78 0.132 0.667 0.572- 11 1.64
79 0.434 0.787 0.663- 73 0.96
80 0.571 0.710 0.500-
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)
0.848937820 0.307551100 0.062919000
0.849502710 0.385243120 0.444448980
0.098820900 0.307333280 0.192486330
0.098992140 0.383402190 0.317692090
0.858347270 0.541949550 0.437100460
0.102784110 0.537493410 0.306200440
0.847418300 0.458880330 0.066407100
0.845277280 0.229662390 0.442001790
0.099295660 0.458463320 0.192036100
0.095118970 0.228910170 0.314019180
0.331801700 0.657993580 0.521494610
0.849332320 0.307972990 0.564948200
0.849280720 0.384226080 0.939047950
0.099077070 0.308860470 0.694077700
0.100083440 0.387227240 0.812705510
0.850431170 0.537187740 0.949117990
0.100402920 0.540795410 0.824972290
0.850894830 0.464138930 0.561443110
0.845314360 0.228890380 0.942467100
0.100128190 0.465188500 0.690582600
0.095424800 0.229967440 0.815061130
0.348940780 0.307556420 0.063033260
0.349611660 0.384728330 0.443628700
0.598990570 0.307708300 0.192425930
0.599959920 0.383820580 0.317878330
0.351787760 0.539221370 0.433071330
0.606726110 0.540212340 0.310917580
0.352544840 0.458697930 0.068040260
0.345109020 0.229362130 0.441831750
0.601100520 0.460233330 0.197433460
0.595237310 0.229213810 0.314110510
0.348614050 0.307650580 0.564878450
0.350413930 0.384301700 0.939553460
0.598926240 0.308277090 0.693240100
0.599753540 0.386325290 0.812196390
0.351501240 0.536941060 0.950989070
0.599371240 0.540311850 0.823242160
0.350757980 0.463113310 0.562422220
0.345366240 0.228899000 0.942620130
0.600917900 0.464652040 0.690944030
0.595277020 0.229637720 0.814954580
0.603685880 0.659860640 0.743890610
0.346819920 0.592429030 0.522515050
0.112470790 0.589668760 0.210499590
0.334266320 0.177946980 0.540747550
0.084006060 0.177187000 0.215966590
0.363062810 0.589212670 0.046379340
0.121070770 0.600763780 0.771383130
0.334184020 0.177338750 0.041086130
0.084383040 0.179253900 0.714228220
0.860404200 0.593105550 0.532460880
0.615307410 0.590708760 0.210411510
0.834079040 0.178331780 0.541138100
0.584387530 0.177548590 0.215881740
0.862609740 0.589819520 0.043676380
0.592453570 0.595490160 0.742463500
0.834278230 0.177345440 0.040971660
0.584173000 0.178780510 0.714525890
0.012605780 0.593814450 0.150046740
0.933308640 0.175077950 0.601332770
0.183033410 0.173683470 0.155837550
0.262602760 0.593736650 0.106366670
0.066562960 0.627104970 0.712670060
0.933256230 0.173836590 0.101159970
0.183870710 0.175599130 0.654365920
0.948590040 0.621226070 0.528179830
0.514120310 0.594507960 0.150477090
0.433330200 0.174623380 0.601017580
0.683367830 0.173997500 0.155715340
0.762978400 0.593800910 0.104930420
0.433249680 0.173885590 0.101205520
0.683539700 0.175363500 0.654476510
0.440930860 0.749000030 0.649342920
0.461880120 0.686114720 0.634045810
0.800073470 0.678477940 0.720083340
0.316788690 0.678840790 0.384445900
0.545934100 0.680993710 0.877009050
0.131583340 0.666736310 0.572111580
0.433971350 0.786591290 0.662542760
0.571247260 0.710427790 0.500020780
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)
0.84893782 0.30755110 0.06291900
0.84950271 0.38524312 0.44444898
0.09882090 0.30733328 0.19248633
0.09899214 0.38340219 0.31769209
0.85834727 0.54194955 0.43710046
0.10278411 0.53749341 0.30620044
0.84741830 0.45888033 0.06640710
0.84527728 0.22966239 0.44200179
0.09929566 0.45846332 0.19203610
0.09511897 0.22891017 0.31401918
0.33180170 0.65799358 0.52149461
0.84933232 0.30797299 0.56494820
0.84928072 0.38422608 0.93904795
0.09907707 0.30886047 0.69407770
0.10008344 0.38722724 0.81270551
0.85043117 0.53718774 0.94911799
0.10040292 0.54079541 0.82497229
0.85089483 0.46413893 0.56144311
0.84531436 0.22889038 0.94246710
0.10012819 0.46518850 0.69058260
0.09542480 0.22996744 0.81506113
0.34894078 0.30755642 0.06303326
0.34961166 0.38472833 0.44362870
0.59899057 0.30770830 0.19242593
0.59995992 0.38382058 0.31787833
0.35178776 0.53922137 0.43307133
0.60672611 0.54021234 0.31091758
0.35254484 0.45869793 0.06804026
0.34510902 0.22936213 0.44183175
0.60110052 0.46023333 0.19743346
0.59523731 0.22921381 0.31411051
0.34861405 0.30765058 0.56487845
0.35041393 0.38430170 0.93955346
0.59892624 0.30827709 0.69324010
0.59975354 0.38632529 0.81219639
0.35150124 0.53694106 0.95098907
0.59937124 0.54031185 0.82324216
0.35075798 0.46311331 0.56242222
0.34536624 0.22889900 0.94262013
0.60091790 0.46465204 0.69094403
0.59527702 0.22963772 0.81495458
0.60368588 0.65986064 0.74389061
0.34681992 0.59242903 0.52251505
0.11247079 0.58966876 0.21049959
0.33426632 0.17794698 0.54074755
0.08400606 0.17718700 0.21596659
0.36306281 0.58921267 0.04637934
0.12107077 0.60076378 0.77138313
0.33418402 0.17733875 0.04108613
0.08438304 0.17925390 0.71422822
0.86040420 0.59310555 0.53246088
0.61530741 0.59070876 0.21041151
0.83407904 0.17833178 0.54113810
0.58438753 0.17754859 0.21588174
0.86260974 0.58981952 0.04367638
0.59245357 0.59549016 0.74246350
0.83427823 0.17734544 0.04097166
0.58417300 0.17878051 0.71452589
0.01260578 0.59381445 0.15004674
0.93330864 0.17507795 0.60133277
0.18303341 0.17368347 0.15583755
0.26260276 0.59373665 0.10636667
0.06656296 0.62710497 0.71267006
0.93325623 0.17383659 0.10115997
0.18387071 0.17559913 0.65436592
0.94859004 0.62122607 0.52817983
0.51412031 0.59450796 0.15047709
0.43333020 0.17462338 0.60101758
0.68336783 0.17399750 0.15571534
0.76297840 0.59380091 0.10493042
0.43324968 0.17388559 0.10120552
0.68353970 0.17536350 0.65447651
0.44093086 0.74900003 0.64934292
0.46188012 0.68611472 0.63404581
0.80007347 0.67847794 0.72008334
0.31678869 0.67884079 0.38444590
0.54593410 0.68099371 0.87700905
0.13158334 0.66673631 0.57211158
0.43397135 0.78659129 0.66254276
0.57124726 0.71042779 0.50002078
position of ions in cartesian coordinates (Angst):
6.50549541 7.78910067 0.68186956
6.50982422 9.75674431 4.81660915
0.75727444 7.78358412 2.08602440
0.75858667 9.71012054 3.44291178
6.57760096 13.72552269 4.73697133
0.78764491 13.61266560 3.31837378
6.49385117 11.62169501 0.71967101
6.47744432 5.81647562 4.79008832
0.76091257 11.61113373 2.08114515
0.72890618 5.79742475 3.40310750
2.54262961 16.66447701 5.65157268
6.50851850 7.79978554 6.12249053
6.50812309 9.73098655 10.17670679
0.75923750 7.82226204 7.52190050
0.76694941 9.80699453 8.80750092
6.51693910 13.60492414 10.28583843
0.76939762 13.69629271 8.94043920
6.52049217 11.75487537 6.08450496
6.47772847 5.79692354 10.21376100
0.76729233 11.78145699 7.48402319
0.73124978 5.82420138 8.83302938
2.67396809 7.78923540 0.68310783
2.67910911 9.74370663 4.80771957
4.59012464 7.79308195 2.08536983
4.59755286 9.72071677 3.44493011
2.69578478 13.65642826 4.69330660
4.64940285 13.68152577 3.36949465
2.70158636 11.61707551 0.73736999
2.64460493 5.80887118 4.78824555
4.60629339 11.65596136 2.13963774
4.56136303 5.80511479 3.40409727
2.67146433 7.79162012 6.12173463
2.68525699 9.73290171 10.18218513
4.58963167 7.80748724 7.51282321
4.59597135 9.78415156 8.80198345
2.69358915 13.59867667 10.30611581
4.59304175 13.68404598 8.92168933
2.68789348 11.72890031 6.09511583
2.64657603 5.79714185 10.21541943
4.60489396 11.76787050 7.48794010
4.56166733 5.81585082 8.83187467
4.62610527 16.71176254 8.06173595
2.65771573 15.00397610 5.66263145
0.86187491 14.93406895 2.28123879
2.56151624 4.50672080 5.86022179
0.64374684 4.48747340 2.34048609
2.78218662 14.92251792 0.50262497
0.92777742 15.21506365 8.35967954
2.56088556 4.49131665 0.44526107
0.64663567 4.53982012 7.74027692
6.59336343 15.02110978 5.77041700
4.71516221 14.96040820 2.28028424
6.39163109 4.51646633 5.86445429
4.47822008 4.49663110 2.33956655
6.61026470 14.93788713 0.47333229
4.54003095 15.08150289 8.04626999
6.39315750 4.49148608 0.44402053
4.47657612 4.52783095 7.74350285
0.09659935 15.03906352 1.62609553
7.15203744 4.43405918 6.51679958
1.40260332 4.39874230 1.68885205
2.01235121 15.03709315 1.15272326
0.51007862 15.88218589 7.72339073
7.15163582 4.40262025 1.09629690
1.40901964 4.44725869 7.09153361
7.26914034 15.73329569 5.72402214
3.93975535 15.05662750 1.63075935
3.32065266 4.42254665 6.51338378
5.23671602 4.40669548 1.68752763
5.84677978 15.03872061 1.13715824
3.32003562 4.40386123 1.09679053
5.23803308 4.44129107 7.09273210
3.37889727 18.96932456 7.03709805
3.53943355 17.37667862 6.87131929
6.13104301 17.18326800 7.80373038
2.42758341 17.19245762 4.16634017
4.18354760 17.24698290 9.50437510
1.00833629 16.88589713 6.20012194
3.32556585 19.92136833 7.18014815
4.37752488 17.99243630 5.41885520
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2351
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092822E+04 (-0.1160844E+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 = 23366.59703020
-Hartree energ DENC = -37548.26892469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96946082
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01738999
eigenvalues EBANDS = -535.58071640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.82159281 eV
energy without entropy = 2092.80420281 energy(sigma->0) = 2092.81579614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231947E+04 (-0.2143082E+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 = 23366.59703020
-Hartree energ DENC = -37548.26892469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96946082
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00471737
eigenvalues EBANDS = -2767.51498513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.12534854 eV
energy without entropy = -139.13006591 energy(sigma->0) = -139.12692100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3235788E+03 (-0.3190046E+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 = 23366.59703020
-Hartree energ DENC = -37548.26892469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96946082
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02826677
eigenvalues EBANDS = -3091.06083539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.70418294 eV
energy without entropy = -462.67591618 energy(sigma->0) = -462.69476069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1281954E+02 (-0.1277583E+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 = 23366.59703020
-Hartree energ DENC = -37548.26892469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96946082
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167595
eigenvalues EBANDS = -3103.87696181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.52371854 eV
energy without entropy = -475.49204260 energy(sigma->0) = -475.51315990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4514921E+00 (-0.4511934E+00)
number of electron 325.9999922 magnetization
augmentation part 12.2383246 magnetization
Broyden mixing:
rms(total) = 0.42859E+01 rms(broyden)= 0.42826E+01
rms(prec ) = 0.44837E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -37548.26892469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96946082
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03173169
eigenvalues EBANDS = -3104.32839818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97521065 eV
energy without entropy = -475.94347897 energy(sigma->0) = -475.96463342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2665140E+02 (-0.1627233E+02)
number of electron 325.9999885 magnetization
augmentation part 8.8484520 magnetization
Broyden mixing:
rms(total) = 0.31277E+01 rms(broyden)= 0.31247E+01
rms(prec ) = 0.33173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -37954.60922907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51281944
PAW double counting = 19875.44153390 -19206.63489674
entropy T*S EENTRO = 0.03289211
eigenvalues EBANDS = -2691.54583753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.32381349 eV
energy without entropy = -449.35670561 energy(sigma->0) = -449.33477753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9401281E+00 (-0.1194498E+02)
number of electron 325.9999964 magnetization
augmentation part 9.3782781 magnetization
Broyden mixing:
rms(total) = 0.17643E+01 rms(broyden)= 0.17614E+01
rms(prec ) = 0.18921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8728
1.2190 0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -37975.79241407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.72650752
PAW double counting = 25134.59747719 -24464.90201536
entropy T*S EENTRO = -0.01477493
eigenvalues EBANDS = -2671.47737019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.38368542 eV
energy without entropy = -448.36891050 energy(sigma->0) = -448.37876045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2613270E+01 (-0.1273540E+01)
number of electron 325.9999945 magnetization
augmentation part 9.0639159 magnetization
Broyden mixing:
rms(total) = 0.10069E+01 rms(broyden)= 0.10028E+01
rms(prec ) = 0.10449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
1.4138 1.0271 0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38020.21943575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85869598
PAW double counting = 30102.96218476 -29433.63323542
entropy T*S EENTRO = 0.00372316
eigenvalues EBANDS = -2628.22125303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77041591 eV
energy without entropy = -445.77413907 energy(sigma->0) = -445.77165696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6246506E+00 (-0.5978120E+00)
number of electron 325.9999927 magnetization
augmentation part 8.9814439 magnetization
Broyden mixing:
rms(total) = 0.72504E+00 rms(broyden)= 0.72360E+00
rms(prec ) = 0.76018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
1.5764 0.5212 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38038.56563542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13815506
PAW double counting = 32988.30140816 -32319.16194038
entropy T*S EENTRO = 0.01591367
eigenvalues EBANDS = -2611.35257080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14576531 eV
energy without entropy = -445.16167898 energy(sigma->0) = -445.15106986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3677796E+00 (-0.2716154E+00)
number of electron 325.9999943 magnetization
augmentation part 9.2525064 magnetization
Broyden mixing:
rms(total) = 0.25266E+00 rms(broyden)= 0.24906E+00
rms(prec ) = 0.26733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.0899 1.0376 1.0376 0.5378 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38048.30628672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07716026
PAW double counting = 33811.08730262 -33141.54635794
entropy T*S EENTRO = -0.02301127
eigenvalues EBANDS = -2602.54569706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77798571 eV
energy without entropy = -444.75497444 energy(sigma->0) = -444.77031528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1192995E-01 (-0.4621928E-01)
number of electron 325.9999944 magnetization
augmentation part 9.2282714 magnetization
Broyden mixing:
rms(total) = 0.14207E+00 rms(broyden)= 0.14192E+00
rms(prec ) = 0.15170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.3792 1.2820 0.9751 0.9751 0.5688 0.5688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38063.20817821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73731216
PAW double counting = 34744.71673233 -34075.22185949
entropy T*S EENTRO = -0.02201225
eigenvalues EBANDS = -2589.24695469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76605576 eV
energy without entropy = -444.74404351 energy(sigma->0) = -444.75871834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2558601E-02 (-0.1666174E-01)
number of electron 325.9999941 magnetization
augmentation part 9.1581726 magnetization
Broyden mixing:
rms(total) = 0.78718E-01 rms(broyden)= 0.78332E-01
rms(prec ) = 0.81399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.3238 1.9025 0.9445 0.9445 0.5239 0.5917 0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.85179853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43222107
PAW double counting = 35000.73063823 -34331.24798061
entropy T*S EENTRO = -0.02087086
eigenvalues EBANDS = -2582.28461086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76349715 eV
energy without entropy = -444.74262629 energy(sigma->0) = -444.75654020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3169137E-02 (-0.2794088E-02)
number of electron 325.9999941 magnetization
augmentation part 9.1525556 magnetization
Broyden mixing:
rms(total) = 0.56746E-01 rms(broyden)= 0.56678E-01
rms(prec ) = 0.60056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.4985 2.4985 0.9230 0.9230 0.5717 0.5717 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.71690119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43455982
PAW double counting = 34833.67875266 -34164.13454733
entropy T*S EENTRO = -0.02190343
eigenvalues EBANDS = -2582.48553124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76666629 eV
energy without entropy = -444.74476286 energy(sigma->0) = -444.75936515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2619814E-02 (-0.1909410E-02)
number of electron 325.9999941 magnetization
augmentation part 9.1788817 magnetization
Broyden mixing:
rms(total) = 0.23249E-01 rms(broyden)= 0.23000E-01
rms(prec ) = 0.26931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.4670 2.4670 0.9286 0.9286 1.0060 1.0060 0.5684 0.5684 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.42942822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43391745
PAW double counting = 34596.45454850 -33926.83984332
entropy T*S EENTRO = -0.02091260
eigenvalues EBANDS = -2582.84647233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76928611 eV
energy without entropy = -444.74837351 energy(sigma->0) = -444.76231524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1288105E-02 (-0.5833972E-03)
number of electron 325.9999941 magnetization
augmentation part 9.1717708 magnetization
Broyden mixing:
rms(total) = 0.18555E-01 rms(broyden)= 0.18394E-01
rms(prec ) = 0.21370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.7179 2.3132 1.4527 0.9975 0.9975 0.8442 0.8442 0.5654 0.5654 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.59283669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48976556
PAW double counting = 34612.82029394 -33943.21911882
entropy T*S EENTRO = -0.02170511
eigenvalues EBANDS = -2582.72587750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77057421 eV
energy without entropy = -444.74886910 energy(sigma->0) = -444.76333917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1730962E-02 (-0.3489474E-03)
number of electron 325.9999941 magnetization
augmentation part 9.1807070 magnetization
Broyden mixing:
rms(total) = 0.16114E-01 rms(broyden)= 0.15965E-01
rms(prec ) = 0.19086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.6235 2.2486 1.8806 0.9649 0.9649 0.8647 0.8647 0.9312 0.5521 0.5521
0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.90238819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52075318
PAW double counting = 34608.04564195 -33938.43824512
entropy T*S EENTRO = -0.02078182
eigenvalues EBANDS = -2582.45618958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77230517 eV
energy without entropy = -444.75152335 energy(sigma->0) = -444.76537790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1041896E-02 (-0.1254320E-03)
number of electron 325.9999941 magnetization
augmentation part 9.1736762 magnetization
Broyden mixing:
rms(total) = 0.72648E-02 rms(broyden)= 0.71162E-02
rms(prec ) = 0.93095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.7626 2.4300 2.1163 0.9753 0.9753 1.1825 1.0403 0.8264 0.8264 0.6216
0.5447 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.70373699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53224538
PAW double counting = 34616.74156361 -33947.14044153
entropy T*S EENTRO = -0.02133988
eigenvalues EBANDS = -2582.66054205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77334707 eV
energy without entropy = -444.75200719 energy(sigma->0) = -444.76623377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2685033E-02 (-0.1167073E-03)
number of electron 325.9999941 magnetization
augmentation part 9.1787639 magnetization
Broyden mixing:
rms(total) = 0.89315E-02 rms(broyden)= 0.88833E-02
rms(prec ) = 0.10525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
3.1123 2.3844 2.3844 0.9412 0.9412 1.1907 0.9271 0.9271 0.9633 0.9633
0.6167 0.5410 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38070.27073298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53158127
PAW double counting = 34606.77403711 -33937.16878925
entropy T*S EENTRO = -0.02092894
eigenvalues EBANDS = -2583.10010371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77603210 eV
energy without entropy = -444.75510316 energy(sigma->0) = -444.76905579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1467587E-02 (-0.7061901E-04)
number of electron 325.9999941 magnetization
augmentation part 9.1753963 magnetization
Broyden mixing:
rms(total) = 0.39932E-02 rms(broyden)= 0.38910E-02
rms(prec ) = 0.46005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
3.7025 2.5774 2.5774 1.5421 1.1477 1.1477 0.9925 0.9925 0.8840 0.8840
0.7880 0.6013 0.5383 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.97327009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54173544
PAW double counting = 34616.46363354 -33946.86133495
entropy T*S EENTRO = -0.02134098
eigenvalues EBANDS = -2583.40582706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77749969 eV
energy without entropy = -444.75615871 energy(sigma->0) = -444.77038603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1263712E-02 (-0.3008854E-04)
number of electron 325.9999941 magnetization
augmentation part 9.1747768 magnetization
Broyden mixing:
rms(total) = 0.41173E-02 rms(broyden)= 0.41100E-02
rms(prec ) = 0.45693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
5.0954 2.5473 2.3350 2.0940 0.9668 0.9668 1.0945 0.9463 0.9463 0.9493
0.9493 0.8123 0.6046 0.5390 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.62003690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54214439
PAW double counting = 34623.44328076 -33953.84103654
entropy T*S EENTRO = -0.02137320
eigenvalues EBANDS = -2583.76064631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77876340 eV
energy without entropy = -444.75739020 energy(sigma->0) = -444.77163900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2938926E-03 (-0.1120457E-04)
number of electron 325.9999941 magnetization
augmentation part 9.1759934 magnetization
Broyden mixing:
rms(total) = 0.11671E-02 rms(broyden)= 0.11354E-02
rms(prec ) = 0.13028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
5.8853 2.6246 2.2921 2.2921 1.1590 1.1590 0.9619 0.9619 1.0311 0.9030
0.9030 0.8688 0.5392 0.5392 0.5947 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.45975900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53975578
PAW double counting = 34619.50648679 -33949.90247569
entropy T*S EENTRO = -0.02122864
eigenvalues EBANDS = -2583.92074094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77905729 eV
energy without entropy = -444.75782865 energy(sigma->0) = -444.77198108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1339020E-03 (-0.1957433E-05)
number of electron 325.9999941 magnetization
augmentation part 9.1758984 magnetization
Broyden mixing:
rms(total) = 0.89333E-03 rms(broyden)= 0.89206E-03
rms(prec ) = 0.10520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
6.6936 2.8245 2.3642 2.3642 1.2497 1.2497 1.3289 0.9686 0.9686 0.9148
0.9148 0.8724 0.8724 0.7071 0.5390 0.5390 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.32601773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53734464
PAW double counting = 34616.96627793 -33947.36170519
entropy T*S EENTRO = -0.02127508
eigenvalues EBANDS = -2584.05272017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77919119 eV
energy without entropy = -444.75791611 energy(sigma->0) = -444.77209950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1364058E-03 (-0.2183728E-05)
number of electron 325.9999941 magnetization
augmentation part 9.1762967 magnetization
Broyden mixing:
rms(total) = 0.59102E-03 rms(broyden)= 0.58548E-03
rms(prec ) = 0.66170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
6.9292 2.8730 2.3121 2.2091 2.2091 1.1144 1.1144 0.9606 0.9606 1.0881
0.8897 0.8897 0.8812 0.7542 0.7542 0.5390 0.5390 0.6057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.19100711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53526562
PAW double counting = 34616.81532101 -33947.21070904
entropy T*S EENTRO = -0.02123716
eigenvalues EBANDS = -2584.18586532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77932760 eV
energy without entropy = -444.75809044 energy(sigma->0) = -444.77224855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4813851E-04 (-0.4746476E-06)
number of electron 325.9999941 magnetization
augmentation part 9.1762957 magnetization
Broyden mixing:
rms(total) = 0.52917E-03 rms(broyden)= 0.52861E-03
rms(prec ) = 0.58805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
7.1558 3.0056 2.4469 2.1927 2.1927 1.2677 1.2677 0.9708 0.9708 0.9933
0.8935 0.8935 0.9225 0.9225 0.8368 0.5390 0.5390 0.6057 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.14502504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53572566
PAW double counting = 34617.71898242 -33948.11477255
entropy T*S EENTRO = -0.02122927
eigenvalues EBANDS = -2584.23196137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77937574 eV
energy without entropy = -444.75814647 energy(sigma->0) = -444.77229932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2814331E-04 (-0.5905145E-06)
number of electron 325.9999941 magnetization
augmentation part 9.1760576 magnetization
Broyden mixing:
rms(total) = 0.35633E-03 rms(broyden)= 0.35480E-03
rms(prec ) = 0.39034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
7.3187 3.1797 2.5229 1.9865 1.9865 1.4299 1.4299 1.1305 1.1305 0.9647
0.9647 0.9093 0.9093 0.9683 0.5390 0.5390 0.6054 0.7644 0.7644 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.10126961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53592301
PAW double counting = 34618.43006160 -33948.82614852
entropy T*S EENTRO = -0.02124360
eigenvalues EBANDS = -2584.27563116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77940388 eV
energy without entropy = -444.75816028 energy(sigma->0) = -444.77232268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1387243E-04 (-0.1676784E-06)
number of electron 325.9999941 magnetization
augmentation part 9.1760518 magnetization
Broyden mixing:
rms(total) = 0.20675E-03 rms(broyden)= 0.20646E-03
rms(prec ) = 0.23818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
7.6007 3.2909 2.4835 2.3901 2.3901 1.2102 1.2102 1.3606 1.2377 1.2377
0.9670 0.9670 0.9047 0.9047 0.8719 0.8719 0.5390 0.5390 0.6055 0.7667
0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.05934134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53511474
PAW double counting = 34618.16127641 -33948.55729791
entropy T*S EENTRO = -0.02124783
eigenvalues EBANDS = -2584.31682623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77941775 eV
energy without entropy = -444.75816992 energy(sigma->0) = -444.77233514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1565453E-04 (-0.2517051E-06)
number of electron 325.9999941 magnetization
augmentation part 9.1761392 magnetization
Broyden mixing:
rms(total) = 0.17819E-03 rms(broyden)= 0.17799E-03
rms(prec ) = 0.19583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
7.7468 3.8941 2.6751 2.3691 1.9070 1.9070 1.1445 1.1445 1.2927 1.2927
0.9644 0.9644 0.9041 0.9041 0.9480 0.9480 0.5390 0.5390 0.6054 0.8209
0.8209 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38069.01303977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53459325
PAW double counting = 34617.65810145 -33948.05401854
entropy T*S EENTRO = -0.02124627
eigenvalues EBANDS = -2584.36272792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77943341 eV
energy without entropy = -444.75818713 energy(sigma->0) = -444.77235132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5844991E-05 (-0.5445976E-07)
number of electron 325.9999941 magnetization
augmentation part 9.1761392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.59703020
-Hartree energ DENC = -38068.99506026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53483116
PAW double counting = 34617.80939299 -33948.20537511
entropy T*S EENTRO = -0.02124646
eigenvalues EBANDS = -2584.38088599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77943925 eV
energy without entropy = -444.75819280 energy(sigma->0) = -444.77235710
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7467 7 -89.4419 8 -89.9186 9 -89.4592 10 -89.9115
11 -91.2466 12 -89.5436 13 -89.5908 14 -89.5580 15 -89.6517
16 -89.6764 17 -89.7208 18 -89.5662 19 -89.9036 20 -89.5764
21 -89.9139 22 -89.5669 23 -89.6223 24 -89.5705 25 -89.5723
26 -89.8922 27 -89.7775 28 -89.4255 29 -89.9208 30 -89.4542
31 -89.9143 32 -89.5470 33 -89.5948 34 -89.5512 35 -89.6370
36 -89.6622 37 -89.9107 38 -89.6013 39 -89.9034 40 -89.6205
41 -89.9156 42 -91.0646 43 -76.6723 44 -76.6112 45 -76.7096
46 -76.7120 47 -76.4966 48 -76.2309 49 -76.7114 50 -76.7114
51 -76.4437 52 -76.6010 53 -76.7053 54 -76.7118 55 -76.5430
56 -76.7959 57 -76.7125 58 -76.7059 59 -39.7775 60 -40.0181
61 -40.0489 62 -39.6727 63 -39.9313 64 -40.0459 65 -40.0197
66 -40.3601 67 -39.7032 68 -40.0269 69 -40.0460 70 -39.6853
71 -40.0478 72 -40.0150 73 -38.4843 74 -69.9669 75 -81.2004
76 -81.0762 77 -80.9814 78 -81.4650 79 -78.2957 80 -80.0534
E-fermi : -0.5209 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.1547 2.00000
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185 2.3990 -0.00000
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200 3.3643 -0.00000
201 3.4066 -0.00000
202 3.4324 -0.00000
203 3.4586 -0.00000
204 3.4661 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5158 2.00000
3 -25.1540 2.00000
4 -24.9854 2.00000
5 -23.3237 2.00000
6 -22.6445 2.00000
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10 -21.2551 2.00000
11 -21.2080 2.00000
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13 -20.8594 2.00000
14 -20.7117 2.00000
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18 -20.5570 2.00000
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20 -20.3872 2.00000
21 -20.3530 2.00000
22 -20.2808 2.00000
23 -16.2117 2.00000
24 -11.5777 2.00000
25 -11.5706 2.00000
26 -10.9847 2.00000
27 -10.9661 2.00000
28 -10.8761 2.00000
29 -10.6960 2.00000
30 -10.5885 2.00000
31 -10.5750 2.00000
32 -10.5629 2.00000
33 -10.4340 2.00000
34 -10.3505 2.00000
35 -10.3235 2.00000
36 -10.1746 2.00000
37 -10.0658 2.00000
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39 -10.0310 2.00000
40 -9.7478 2.00000
41 -9.5654 2.00000
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43 -9.3798 2.00000
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70 -6.6499 2.00000
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100 -4.9201 2.00000
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103 -4.7554 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.1543 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29431.58698-35023.54141 28958.48580 165.83187 -58.05430 1.99685
Hartree 33878.57586-28720.13849 32910.49319 85.19386 -27.60204 17.22850
E(xc) -1328.10504 -1329.11854 -1327.06568 0.30503 -0.09809 -0.10948
Local -67577.59983 59479.65818-66088.54335 -246.46131 74.13968 -29.48557
n-local 896.78615 905.29365 910.65507 0.90774 -2.37435 1.31523
augment -22.85977 -20.26634 -24.91168 -0.64394 1.21964 1.89111
Kinetic 4574.22260 4543.02356 4494.69003 -5.53188 13.51086 5.90106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8363897 -20.5327375 -21.6399612 -0.3986323 0.7413976 -1.2623011
in kB -2.1606403 -15.6409605 -16.4843961 -0.3036610 0.5647650 -0.9615669
external PRESSURE = -11.4286656 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.847E+00 -.470E+01 -.165E-05 -.392E-04 0.241E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.833E+00 0.465E+01 -.158E-04 0.889E-04 0.100E-04
0.722E+01 -.570E+02 -.295E+01 -.694E+01 0.499E+02 0.195E+01 -.396E+00 0.728E+01 0.113E+01 0.107E-03 -.364E-03 -.180E-03
0.444E+02 -.498E+03 -.878E+02 -.517E+02 0.509E+03 0.949E+02 0.737E+01 -.113E+02 -.758E+01 0.828E-03 0.279E-03 -.112E-02
-.211E+03 -.782E+03 -.818E+02 0.254E+03 0.798E+03 0.740E+02 -.441E+02 -.158E+02 0.781E+01 -.716E-03 0.120E-03 -.118E-02
0.625E+02 -.776E+03 0.361E+03 -.654E+02 0.794E+03 -.408E+03 0.273E+01 -.182E+02 0.466E+02 0.798E-03 0.249E-03 0.150E-02
0.524E+02 -.793E+03 -.329E+03 -.660E+02 0.810E+03 0.372E+03 0.137E+02 -.171E+02 -.435E+02 -.311E-03 -.113E-03 -.160E-02
0.186E+03 -.749E+03 0.615E+00 -.222E+03 0.760E+03 0.119E+02 0.355E+02 -.110E+02 -.127E+02 0.640E-03 0.353E-03 0.155E-03
0.419E+02 -.863E+03 -.699E+02 -.444E+02 0.912E+03 0.769E+02 0.249E+01 -.483E+02 -.685E+01 0.281E-03 -.184E-02 -.679E-03
-.211E+03 -.837E+03 0.270E+03 0.222E+03 0.848E+03 -.283E+03 -.115E+02 -.117E+02 0.126E+02 -.889E-03 -.100E-02 0.199E-02
-----------------------------------------------------------------------------------------------
-.913E+02 0.470E+02 0.340E+02 -.284E-13 0.227E-12 0.227E-12 0.914E+02 -.470E+02 -.339E+02 0.881E-03 0.113E-01 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50550 7.78910 0.68187 0.000576 0.001951 -0.014683
6.50982 9.75674 4.81661 -0.005260 -0.000692 0.001899
0.75727 7.78358 2.08602 0.002543 -0.005375 0.011839
0.75859 9.71012 3.44291 -0.006464 0.002291 -0.009206
6.57760 13.72552 4.73697 -0.065840 -0.135199 -0.042872
0.78764 13.61267 3.31837 0.018366 -0.064569 0.065783
6.49385 11.62170 0.71967 0.006377 -0.007654 -0.029991
6.47744 5.81648 4.79009 0.002990 -0.002178 0.015631
0.76091 11.61113 2.08115 -0.006410 0.013903 -0.000292
0.72891 5.79742 3.40311 0.001287 -0.000999 -0.017471
2.54263 16.66448 5.65157 -0.177910 -0.864204 0.627046
6.50852 7.79979 6.12249 0.003788 -0.006275 -0.011772
6.50812 9.73099 10.17671 0.005625 0.010021 0.017661
0.75924 7.82226 7.52190 0.000511 -0.013790 0.013575
0.76695 9.80699 8.80750 -0.009350 -0.030559 0.009158
6.51694 13.60492 10.28584 -0.016700 -0.052430 -0.015903
0.76940 13.69629 8.94044 -0.002821 0.111592 -0.077616
6.52049 11.75488 6.08450 -0.003614 -0.001453 -0.027804
6.47773 5.79692 10.21376 0.003455 0.001035 0.015197
0.76729 11.78146 7.48402 -0.012355 0.092792 0.100155
0.73125 5.82420 8.83303 0.002044 -0.002812 -0.019346
2.67397 7.78924 0.68311 0.003757 -0.003368 -0.013491
2.67911 9.74371 4.80772 0.001187 0.025563 0.013338
4.59012 7.79308 2.08537 0.003306 0.002143 0.020880
4.59755 9.72072 3.44493 0.007047 -0.028806 0.011776
2.69578 13.65643 4.69331 0.104261 -0.026439 -0.090790
4.64940 13.68153 3.36949 -0.015959 -0.110860 0.022778
2.70159 11.61708 0.73737 -0.001574 0.033597 -0.037597
2.64460 5.80887 4.78825 0.001807 0.006156 0.021679
4.60629 11.65596 2.13964 0.017758 -0.049460 -0.056916
4.56136 5.80511 3.40410 0.001816 0.006072 -0.021438
2.67146 7.79162 6.12173 0.003486 -0.000658 -0.022857
2.68526 9.73290 10.18219 -0.006336 0.010186 0.023751
4.58963 7.80749 7.51282 0.000656 0.000949 0.021869
4.59597 9.78415 8.80198 0.001901 0.010993 -0.018789
2.69359 13.59868 10.30612 -0.086183 -0.088267 0.005613
4.59304 13.68405 8.92169 -0.048620 -0.357816 0.175765
2.68789 11.72890 6.09512 -0.011959 0.070876 -0.026399
2.64658 5.79714 10.21542 0.000925 0.000235 0.016020
4.60489 11.76787 7.48794 0.010686 0.012920 0.085132
4.56167 5.81585 8.83187 0.002143 -0.003240 -0.020649
4.62611 16.71176 8.06174 -0.047354 -0.131434 -0.116605
2.65772 15.00398 5.66263 0.163380 1.052633 -0.137885
0.86187 14.93407 2.28124 -0.052099 0.091590 -0.060461
2.56152 4.50672 5.86022 0.003260 0.002682 -0.008217
0.64375 4.48747 2.34049 0.000112 -0.001132 0.008024
2.78219 14.92252 0.50262 -0.013294 0.044961 0.086812
0.92778 15.21506 8.35968 -0.205342 1.218664 -0.930317
2.56089 4.49132 0.44526 0.000174 -0.004324 -0.008136
0.64664 4.53982 7.74028 0.000925 -0.004744 0.005351
6.59336 15.02111 5.77042 0.065024 0.164637 0.037924
4.71516 14.96041 2.28028 -0.084385 0.094479 -0.015601
6.39163 4.51647 5.86445 0.002204 -0.000921 -0.009174
4.47822 4.49663 2.33957 0.001271 0.001154 0.008528
6.61026 14.93789 0.47333 -0.125440 0.056605 0.141454
4.54003 15.08150 8.04627 0.103073 0.596072 -0.054235
6.39316 4.49149 0.44402 0.000168 -0.002012 -0.009152
4.47658 4.52783 7.74350 0.001844 -0.005980 0.008190
0.09660 15.03906 1.62610 0.030378 -0.035554 0.020899
7.15204 4.43406 6.51680 0.001930 0.008299 -0.000893
1.40260 4.39874 1.68885 0.001816 0.007035 -0.000604
2.01235 15.03709 1.15272 0.074063 -0.032042 -0.086851
0.51008 15.88219 7.72339 0.422307 -1.374051 1.067999
7.15164 4.40262 1.09630 0.001934 0.005027 -0.000950
1.40902 4.44726 7.09153 -0.000046 0.006192 0.000386
7.26914 15.73330 5.72402 -0.207513 -0.140895 -0.152090
3.93976 15.05663 1.63076 0.043564 -0.055986 0.075439
3.32065 4.42255 6.51338 0.003680 0.009640 -0.002399
5.23672 4.40670 1.68753 0.001617 0.008363 0.000366
5.84678 15.03872 1.13716 0.104783 -0.006928 -0.101968
3.32004 4.40386 1.09679 -0.000103 0.006905 0.000461
5.23803 4.44129 7.09273 0.001916 0.004181 -0.000245
3.37890 18.96932 7.03710 -0.119118 0.119240 0.131533
3.53943 17.37668 6.87132 0.056891 -0.221066 -0.456981
6.13104 17.18327 7.80373 -0.270692 -0.029843 0.051697
2.42758 17.19246 4.16634 -0.161652 -0.057407 -0.270255
4.18355 17.24698 9.50438 0.112282 -0.092075 -0.382386
1.00834 16.88590 6.20012 0.089855 0.160820 -0.115096
3.32557 19.92137 7.18015 -0.075220 0.470903 0.124719
4.37752 17.99244 5.41886 0.342863 -0.489861 0.430055
-----------------------------------------------------------------------------------
total drift: 0.048825 0.021037 0.070588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7794392544 eV
energy without entropy= -444.7581927966 energy(sigma->0) = -444.77235710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.163 1.790
6 0.708 0.933 0.153 1.794
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.618 0.912 0.454 1.984
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.711 0.930 0.151 1.793
17 0.703 0.917 0.177 1.797
18 0.725 0.922 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.918 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.917 0.162 1.785
27 0.709 0.922 0.151 1.783
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.928 0.152 1.790
37 0.705 0.918 0.165 1.788
38 0.724 0.924 0.057 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.938 0.473 2.033
43 1.239 2.953 0.005 4.197
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.233 2.952 0.007 4.192
49 1.247 2.931 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.943 0.010 4.196
52 1.246 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.134 0.005 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.017 2.027 0.009 3.053
75 1.474 3.748 0.006 5.228
76 1.476 3.750 0.006 5.233
77 1.476 3.741 0.006 5.223
78 1.471 3.755 0.004 5.230
79 1.471 3.752 0.007 5.229
80 1.499 3.598 0.003 5.100
--------------------------------------------------
tot 61.79 110.30 4.98 177.08
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 775.305
User time (sec): 773.709
System time (sec): 1.596
Elapsed time (sec): 775.385
Maximum memory used (kb): 1578784.
Average memory used (kb): N/A
Minor page faults: 169825
Major page faults: 0
Voluntary context switches: 8350