./iterations/neb0_image05_iter57_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 20:57:16
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 0.307 0.063- 13 2.37 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.064- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.655 0.516- 43 1.59 76 1.59 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38
16 0.851 0.538 0.946- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.541 0.826- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.466 0.693- 38 2.36 18 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.352 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.38
38 0.349 0.463 0.565- 23 2.36 40 2.36 20 2.36 26 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.608 0.658 0.736- 77 1.59 56 1.60 75 1.60 74 1.78
43 0.348 0.592 0.518- 11 1.59 26 1.69
44 0.111 0.590 0.213- 59 1.01 6 1.69
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 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.136 0.600 0.757- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.214- 67 1.01 27 1.69
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 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.68
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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.033 0.620 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.938 0.621 0.516- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.418 0.757 0.667- 79 0.93
74 0.485 0.686 0.613- 80 1.43 11 1.77 42 1.78
75 0.805 0.678 0.717- 42 1.60
76 0.345 0.681 0.383- 11 1.59
77 0.540 0.685 0.860- 42 1.59
78 0.138 0.671 0.561- 11 1.61
79 0.411 0.793 0.684- 73 0.93
80 0.612 0.712 0.536- 74 1.43
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)
0.848759700 0.307481160 0.063476410
0.849409950 0.385202540 0.444250590
0.098716700 0.307340200 0.192620960
0.098700540 0.383563600 0.318109050
0.855031730 0.540016810 0.436517220
0.101623510 0.537027740 0.307513980
0.850108850 0.459282240 0.063690670
0.845145360 0.229596050 0.442007810
0.098674640 0.458593990 0.191508410
0.095027650 0.228854920 0.314147840
0.330829730 0.654692740 0.516244780
0.849185920 0.307900790 0.565122440
0.849474770 0.383998770 0.938385150
0.099304360 0.308738270 0.693524780
0.099635940 0.386957480 0.812771470
0.851334160 0.538460810 0.946444910
0.105328610 0.541398770 0.825935000
0.850472190 0.463611910 0.563872620
0.845073780 0.228829800 0.942490390
0.099027210 0.465729010 0.693059190
0.095288180 0.229783920 0.815057790
0.348730090 0.307432630 0.063483020
0.348770960 0.385381020 0.443771710
0.598732340 0.307533570 0.192751820
0.599556310 0.383821090 0.318483810
0.353610610 0.536985780 0.430666260
0.607557610 0.537855970 0.308614110
0.350924090 0.458098490 0.067942780
0.345031560 0.229548990 0.441871070
0.602372580 0.458974160 0.192227030
0.595068540 0.229030690 0.314303310
0.348692970 0.307992970 0.564481220
0.349362410 0.383944510 0.938909160
0.598652520 0.308305490 0.692950180
0.599183760 0.386181000 0.812934350
0.351634080 0.536263970 0.952143980
0.597493020 0.539510590 0.823780240
0.348501910 0.462960310 0.564909580
0.345160620 0.228799580 0.942617470
0.599677040 0.464337750 0.691470690
0.595014830 0.229594500 0.814901280
0.607802790 0.658367200 0.736075890
0.347778980 0.592094490 0.518296250
0.110782160 0.590201490 0.212982310
0.334424520 0.178050770 0.540763780
0.084123040 0.177004190 0.216229200
0.363659300 0.589235410 0.046678430
0.136216820 0.600194530 0.757097900
0.334266670 0.177075100 0.040856420
0.084518560 0.178779100 0.714756530
0.851301490 0.593508100 0.528797120
0.612971520 0.590795200 0.213610860
0.834279370 0.178166240 0.541072090
0.584392360 0.177240670 0.216207520
0.860371240 0.590565570 0.044056920
0.590300250 0.595515260 0.740919050
0.834269120 0.177096940 0.040729800
0.584371800 0.178484810 0.714939800
0.012107130 0.593127020 0.151508200
0.933310360 0.175119230 0.601555060
0.182919710 0.173705380 0.155760210
0.263180310 0.593625590 0.106001770
0.032715570 0.619672620 0.732223370
0.933081840 0.173808710 0.101206490
0.183690730 0.175459250 0.654435580
0.938268490 0.620881970 0.516306420
0.513046030 0.593325590 0.152650030
0.433421990 0.174857130 0.601193730
0.683176210 0.173964740 0.155720930
0.761433610 0.593886330 0.105357510
0.433053630 0.173839230 0.101351360
0.683498600 0.175291180 0.654545970
0.417835360 0.756558550 0.666558630
0.484815110 0.685968640 0.612917880
0.804972140 0.677809220 0.716690750
0.344796640 0.680567320 0.382746730
0.540010800 0.685215960 0.859698470
0.138086310 0.671362630 0.561136410
0.411376250 0.792607460 0.684233790
0.611534380 0.711790910 0.536417660
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)
0.84875970 0.30748116 0.06347641
0.84940995 0.38520254 0.44425059
0.09871670 0.30734020 0.19262096
0.09870054 0.38356360 0.31810905
0.85503173 0.54001681 0.43651722
0.10162351 0.53702774 0.30751398
0.85010885 0.45928224 0.06369067
0.84514536 0.22959605 0.44200781
0.09867464 0.45859399 0.19150841
0.09502765 0.22885492 0.31414784
0.33082973 0.65469274 0.51624478
0.84918592 0.30790079 0.56512244
0.84947477 0.38399877 0.93838515
0.09930436 0.30873827 0.69352478
0.09963594 0.38695748 0.81277147
0.85133416 0.53846081 0.94644491
0.10532861 0.54139877 0.82593500
0.85047219 0.46361191 0.56387262
0.84507378 0.22882980 0.94249039
0.09902721 0.46572901 0.69305919
0.09528818 0.22978392 0.81505779
0.34873009 0.30743263 0.06348302
0.34877096 0.38538102 0.44377171
0.59873234 0.30753357 0.19275182
0.59955631 0.38382109 0.31848381
0.35361061 0.53698578 0.43066626
0.60755761 0.53785597 0.30861411
0.35092409 0.45809849 0.06794278
0.34503156 0.22954899 0.44187107
0.60237258 0.45897416 0.19222703
0.59506854 0.22903069 0.31430331
0.34869297 0.30799297 0.56448122
0.34936241 0.38394451 0.93890916
0.59865252 0.30830549 0.69295018
0.59918376 0.38618100 0.81293435
0.35163408 0.53626397 0.95214398
0.59749302 0.53951059 0.82378024
0.34850191 0.46296031 0.56490958
0.34516062 0.22879958 0.94261747
0.59967704 0.46433775 0.69147069
0.59501483 0.22959450 0.81490128
0.60780279 0.65836720 0.73607589
0.34777898 0.59209449 0.51829625
0.11078216 0.59020149 0.21298231
0.33442452 0.17805077 0.54076378
0.08412304 0.17700419 0.21622920
0.36365930 0.58923541 0.04667843
0.13621682 0.60019453 0.75709790
0.33426667 0.17707510 0.04085642
0.08451856 0.17877910 0.71475653
0.85130149 0.59350810 0.52879712
0.61297152 0.59079520 0.21361086
0.83427937 0.17816624 0.54107209
0.58439236 0.17724067 0.21620752
0.86037124 0.59056557 0.04405692
0.59030025 0.59551526 0.74091905
0.83426912 0.17709694 0.04072980
0.58437180 0.17848481 0.71493980
0.01210713 0.59312702 0.15150820
0.93331036 0.17511923 0.60155506
0.18291971 0.17370538 0.15576021
0.26318031 0.59362559 0.10600177
0.03271557 0.61967262 0.73222337
0.93308184 0.17380871 0.10120649
0.18369073 0.17545925 0.65443558
0.93826849 0.62088197 0.51630642
0.51304603 0.59332559 0.15265003
0.43342199 0.17485713 0.60119373
0.68317621 0.17396474 0.15572093
0.76143361 0.59388633 0.10535751
0.43305363 0.17383923 0.10135136
0.68349860 0.17529118 0.65454597
0.41783536 0.75655855 0.66655863
0.48481511 0.68596864 0.61291788
0.80497214 0.67780922 0.71669075
0.34479664 0.68056732 0.38274673
0.54001080 0.68521596 0.85969847
0.13808631 0.67136263 0.56113641
0.41137625 0.79260746 0.68423379
0.61153438 0.71179091 0.53641766
position of ions in cartesian coordinates (Angst):
6.50413046 7.78732935 0.68791036
6.50911339 9.75571657 4.81445915
0.75647594 7.78375937 2.08748342
0.75635211 9.71420845 3.44743048
6.55219365 13.67657373 4.73065061
0.77875112 13.60087195 3.33260895
6.51446913 11.63187387 0.69023235
6.47643341 5.81479548 4.79015356
0.75615363 11.61444311 2.07542643
0.72820638 5.79602547 3.40450182
2.53518130 16.58087927 5.59467890
6.50739662 7.79795699 6.12437881
6.50961011 9.72522965 10.16952385
0.76097924 7.81916717 7.51590836
0.76352017 9.80016253 8.80821574
6.52385880 13.63716617 10.25686957
0.80714367 13.71157353 8.95087234
6.51725344 11.74152796 6.11083419
6.47588488 5.79538928 10.21401340
0.75885541 11.79514605 7.51086264
0.73020285 5.81955351 8.83299319
2.67235355 7.78610027 0.68798199
2.67266674 9.76023679 4.80926940
4.58814579 7.78865670 2.08890159
4.59445996 9.72072969 3.45149185
2.70975347 13.59980926 4.66724223
4.65577472 13.62184787 3.34453135
2.68916639 11.60189398 0.73631357
2.64401135 5.81360363 4.78867167
4.61604132 11.62407137 2.08321430
4.56006973 5.80047706 3.40618669
2.67206910 7.80029156 6.11742975
2.67719908 9.72385545 10.17520268
4.58753413 7.80820650 7.50968127
4.59160507 9.78049724 8.80998091
2.69460712 13.58152856 10.31863187
4.57864876 13.66375310 8.92752064
2.67060499 11.72502540 6.12207199
2.64500035 5.79462392 10.21539060
4.59538513 11.75991072 7.49364765
4.55965814 5.81475623 8.83129705
4.65765356 16.67393938 7.97704580
2.66506510 14.99550347 5.61691122
0.84893477 14.94756098 2.30814467
2.56272854 4.50934941 5.86039768
0.64464327 4.48284352 2.34333206
2.78675758 14.92309384 0.50586628
1.04384311 15.20064671 8.20486679
2.56151892 4.48463940 0.44277165
0.64767418 4.52779524 7.74600235
6.52360845 15.03130484 5.73071188
4.69726205 14.96259739 2.31495643
6.39316624 4.51227383 5.86373892
4.47825709 4.48883266 2.34309711
6.59311085 14.95678174 0.47745630
4.52352985 15.08213858 8.02953238
6.39308769 4.48519252 0.44139943
4.47809954 4.52034200 7.74798850
0.09277815 15.02165353 1.64193376
7.15205062 4.43510464 6.51920859
1.40173203 4.39929719 1.68801389
2.01677703 15.03428042 1.14876874
0.25070268 15.69395271 7.93529504
7.15029945 4.40191415 1.09680105
1.40764043 4.44371606 7.09228853
7.19004527 15.72458095 5.59534691
3.93152303 15.02668256 1.65430806
3.32135605 4.42846665 6.51529276
5.23524761 4.40586580 1.68758821
5.83494190 15.04088397 1.14178673
3.31853327 4.40268711 1.09837104
5.23771812 4.43945948 7.09348486
3.20191415 19.16075315 7.22366918
3.71518667 17.37297897 6.64235042
6.16858201 17.16633187 7.76696400
2.64221113 17.23618406 4.14792583
4.13815676 17.35391645 9.31677584
1.05816920 17.00306424 6.08118117
3.15241734 20.07373505 7.41521948
4.68624911 18.02695894 5.81329765
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2352
Maximum index for augmentation-charges 4209 (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) : 0.2100609E+04 (-0.1160527E+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 = 23142.73070092
-Hartree energ DENC = -37318.06699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36277344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02425829
eigenvalues EBANDS = -534.48052758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.60904385 eV
energy without entropy = 2100.63330214 energy(sigma->0) = 2100.61712994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2239056E+04 (-0.2150245E+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 = 23142.73070092
-Hartree energ DENC = -37318.06699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36277344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321415
eigenvalues EBANDS = -2773.56440177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.44735791 eV
energy without entropy = -138.45057206 energy(sigma->0) = -138.44842929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240185E+03 (-0.3207617E+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 = 23142.73070092
-Hartree energ DENC = -37318.06699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36277344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00315180
eigenvalues EBANDS = -3097.58283146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.46584994 eV
energy without entropy = -462.46900175 energy(sigma->0) = -462.46690055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1242915E+02 (-0.1236319E+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 = 23142.73070092
-Hartree energ DENC = -37318.06699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36277344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343339
eigenvalues EBANDS = -3110.01226416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.89500106 eV
energy without entropy = -474.89843445 energy(sigma->0) = -474.89614552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) :-0.4822318E+00 (-0.4816724E+00)
number of electron 326.0000081 magnetization
augmentation part 11.8412643 magnetization
Broyden mixing:
rms(total) = 0.42147E+01 rms(broyden)= 0.42107E+01
rms(prec ) = 0.43692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37318.06699753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36277344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343740
eigenvalues EBANDS = -3110.49450001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37723290 eV
energy without entropy = -475.38067030 energy(sigma->0) = -475.37837870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2931083E+02 (-0.1264462E+02)
number of electron 326.0000068 magnetization
augmentation part 9.4991298 magnetization
Broyden mixing:
rms(total) = 0.24914E+01 rms(broyden)= 0.24905E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37711.59591270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29226870
PAW double counting = 19896.54113024 -19227.11487724
entropy T*S EENTRO = 0.00380899
eigenvalues EBANDS = -2706.80539779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06640467 eV
energy without entropy = -446.07021366 energy(sigma->0) = -446.06767434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1559014E+00 (-0.1570097E+01)
number of electron 326.0000065 magnetization
augmentation part 8.9407815 magnetization
Broyden mixing:
rms(total) = 0.10521E+01 rms(broyden)= 0.10518E+01
rms(prec ) = 0.10769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37779.45723445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12882212
PAW double counting = 28248.78553040 -27579.42593217
entropy T*S EENTRO = 0.00327717
eigenvalues EBANDS = -2644.86934429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22230610 eV
energy without entropy = -446.22558326 energy(sigma->0) = -446.22339848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4957218E+00 (-0.1809977E+00)
number of electron 326.0000066 magnetization
augmentation part 9.1611840 magnetization
Broyden mixing:
rms(total) = 0.45092E+00 rms(broyden)= 0.45087E+00
rms(prec ) = 0.46425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
1.0381 1.0381 2.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37794.66242488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08787944
PAW double counting = 31602.97146075 -30933.37853897
entropy T*S EENTRO = 0.00315349
eigenvalues EBANDS = -2631.36068924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72658428 eV
energy without entropy = -445.72973778 energy(sigma->0) = -445.72763545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4643851E-01 (-0.5138824E-01)
number of electron 326.0000067 magnetization
augmentation part 9.2153673 magnetization
Broyden mixing:
rms(total) = 0.84022E-01 rms(broyden)= 0.83995E-01
rms(prec ) = 0.89129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5025 1.0917 1.0917 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37842.04926380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26024710
PAW double counting = 34660.44401543 -33991.06280515
entropy T*S EENTRO = 0.00317675
eigenvalues EBANDS = -2587.88809123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68014578 eV
energy without entropy = -445.68332252 energy(sigma->0) = -445.68120469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9479580E-02 (-0.1247250E-01)
number of electron 326.0000066 magnetization
augmentation part 9.1720668 magnetization
Broyden mixing:
rms(total) = 0.49693E-01 rms(broyden)= 0.49649E-01
rms(prec ) = 0.53252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.3786 1.7898 1.0028 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37852.84212768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00366720
PAW double counting = 35040.89078494 -34371.45249491
entropy T*S EENTRO = 0.00316826
eigenvalues EBANDS = -2577.90519829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68962536 eV
energy without entropy = -445.69279361 energy(sigma->0) = -445.69068144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3806633E-02 (-0.2028980E-02)
number of electron 326.0000066 magnetization
augmentation part 9.1882429 magnetization
Broyden mixing:
rms(total) = 0.17854E-01 rms(broyden)= 0.17839E-01
rms(prec ) = 0.21477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.5429 1.9756 1.1530 0.9798 1.0496 1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37851.56488329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85413793
PAW double counting = 34874.18634509 -34204.62141289
entropy T*S EENTRO = 0.00315567
eigenvalues EBANDS = -2579.16334961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69343199 eV
energy without entropy = -445.69658766 energy(sigma->0) = -445.69448388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2260008E-02 (-0.5979914E-03)
number of electron 326.0000066 magnetization
augmentation part 9.1903394 magnetization
Broyden mixing:
rms(total) = 0.11080E-01 rms(broyden)= 0.11076E-01
rms(prec ) = 0.14180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.7817 2.4379 0.9538 1.1101 1.1101 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37854.52326669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03657305
PAW double counting = 34884.75484584 -34215.19146886
entropy T*S EENTRO = 0.00315467
eigenvalues EBANDS = -2576.38810513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69569200 eV
energy without entropy = -445.69884666 energy(sigma->0) = -445.69674355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2126221E-02 (-0.3098893E-03)
number of electron 326.0000066 magnetization
augmentation part 9.1838210 magnetization
Broyden mixing:
rms(total) = 0.66013E-02 rms(broyden)= 0.65954E-02
rms(prec ) = 0.89244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
2.6819 2.2514 1.1701 1.0130 1.1176 1.1176 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.45962380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13407872
PAW double counting = 34870.33499254 -34200.76361426
entropy T*S EENTRO = 0.00315101
eigenvalues EBANDS = -2574.55937756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69781822 eV
energy without entropy = -445.70096923 energy(sigma->0) = -445.69886856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8418442E-03 (-0.4076423E-04)
number of electron 326.0000066 magnetization
augmentation part 9.1860634 magnetization
Broyden mixing:
rms(total) = 0.44305E-02 rms(broyden)= 0.44286E-02
rms(prec ) = 0.69473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.8512 2.2236 1.7307 1.1371 1.1371 1.0373 1.0373 0.9808 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.32474366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12626573
PAW double counting = 34863.88499912 -34194.31654319
entropy T*S EENTRO = 0.00315127
eigenvalues EBANDS = -2574.68436445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69866006 eV
energy without entropy = -445.70181133 energy(sigma->0) = -445.69971049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2437969E-02 (-0.5694216E-04)
number of electron 326.0000066 magnetization
augmentation part 9.1857374 magnetization
Broyden mixing:
rms(total) = 0.30031E-02 rms(broyden)= 0.30006E-02
rms(prec ) = 0.45188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
3.3772 2.3656 2.3656 1.0135 1.0135 1.0717 1.0717 1.1033 0.8878 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37857.02574806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16172170
PAW double counting = 34848.59925187 -34179.03975750
entropy T*S EENTRO = 0.00315064
eigenvalues EBANDS = -2574.01229181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70109803 eV
energy without entropy = -445.70424867 energy(sigma->0) = -445.70214824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1779408E-02 (-0.3497796E-04)
number of electron 326.0000066 magnetization
augmentation part 9.1868446 magnetization
Broyden mixing:
rms(total) = 0.27886E-02 rms(broyden)= 0.27873E-02
rms(prec ) = 0.34653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
3.7717 2.5219 2.3471 1.0047 1.0047 1.0370 1.0370 1.1345 0.9658 0.9658
0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37857.09560207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16195775
PAW double counting = 34839.39578795 -34169.83651234
entropy T*S EENTRO = 0.00314981
eigenvalues EBANDS = -2573.94423366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70287744 eV
energy without entropy = -445.70602725 energy(sigma->0) = -445.70392738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9055856E-03 (-0.1872995E-04)
number of electron 326.0000066 magnetization
augmentation part 9.1880999 magnetization
Broyden mixing:
rms(total) = 0.18931E-02 rms(broyden)= 0.18915E-02
rms(prec ) = 0.23187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
4.2459 2.5763 2.2939 1.2820 1.2820 1.0240 1.0240 0.9574 0.9574 0.9910
0.9910 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.95095517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15791697
PAW double counting = 34844.67224781 -34175.11001239
entropy T*S EENTRO = 0.00314970
eigenvalues EBANDS = -2574.08870508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70378303 eV
energy without entropy = -445.70693273 energy(sigma->0) = -445.70483293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5729440E-03 (-0.9928018E-05)
number of electron 326.0000066 magnetization
augmentation part 9.1873265 magnetization
Broyden mixing:
rms(total) = 0.16835E-02 rms(broyden)= 0.16827E-02
rms(prec ) = 0.19293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
5.3935 2.8440 2.3866 2.1379 0.9929 0.9929 1.0012 1.0012 1.0458 1.0458
0.9591 0.9591 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.86404034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15985952
PAW double counting = 34853.55882033 -34183.99758892
entropy T*S EENTRO = 0.00314970
eigenvalues EBANDS = -2574.17713138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70435597 eV
energy without entropy = -445.70750567 energy(sigma->0) = -445.70540587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3646984E-03 (-0.5195204E-05)
number of electron 326.0000066 magnetization
augmentation part 9.1874782 magnetization
Broyden mixing:
rms(total) = 0.98501E-03 rms(broyden)= 0.98445E-03
rms(prec ) = 0.11050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
6.0935 2.9286 2.3072 2.3072 1.0578 1.0578 1.0026 1.0026 1.0064 1.0064
1.0527 0.9108 0.9108 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.61352574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15340857
PAW double counting = 34858.26922798 -34188.70710838
entropy T*S EENTRO = 0.00314993
eigenvalues EBANDS = -2574.42244815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70472067 eV
energy without entropy = -445.70787060 energy(sigma->0) = -445.70577065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7491517E-04 (-0.4072855E-05)
number of electron 326.0000066 magnetization
augmentation part 9.1872194 magnetization
Broyden mixing:
rms(total) = 0.86166E-03 rms(broyden)= 0.86073E-03
rms(prec ) = 0.94449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
6.3050 3.0286 2.3335 2.3335 1.0276 1.0276 0.9859 0.9859 1.0321 1.0321
0.9189 0.9189 0.9189 0.9189 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.52882259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15224167
PAW double counting = 34857.27360787 -34187.71156671
entropy T*S EENTRO = 0.00315004
eigenvalues EBANDS = -2574.50598100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70479558 eV
energy without entropy = -445.70794563 energy(sigma->0) = -445.70584560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3964573E-04 (-0.5529508E-06)
number of electron 326.0000066 magnetization
augmentation part 9.1872470 magnetization
Broyden mixing:
rms(total) = 0.60466E-03 rms(broyden)= 0.60458E-03
rms(prec ) = 0.67757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
6.9652 3.0398 2.3263 2.3263 1.0040 1.0040 1.3399 1.3399 0.9637 0.9637
1.0311 1.0311 1.0441 0.8371 0.8371 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.46525190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15113579
PAW double counting = 34857.14784655 -34187.58500826
entropy T*S EENTRO = 0.00315004
eigenvalues EBANDS = -2574.56928257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70483523 eV
energy without entropy = -445.70798527 energy(sigma->0) = -445.70588524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5833625E-04 (-0.7176860E-06)
number of electron 326.0000066 magnetization
augmentation part 9.1871723 magnetization
Broyden mixing:
rms(total) = 0.32116E-03 rms(broyden)= 0.32083E-03
rms(prec ) = 0.37727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
7.2688 3.1773 2.3771 2.2048 1.8879 1.0212 1.0212 0.9555 0.9555 1.0594
1.0594 1.1253 1.1253 0.8803 0.8803 0.8899 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.38545683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15155437
PAW double counting = 34856.35325711 -34186.79016785
entropy T*S EENTRO = 0.00315001
eigenvalues EBANDS = -2574.64980551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70489357 eV
energy without entropy = -445.70804358 energy(sigma->0) = -445.70594357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3336223E-04 (-0.4238754E-06)
number of electron 326.0000066 magnetization
augmentation part 9.1870718 magnetization
Broyden mixing:
rms(total) = 0.35826E-03 rms(broyden)= 0.35808E-03
rms(prec ) = 0.39129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
7.4760 3.2621 2.5858 2.2501 1.8159 1.3901 1.3901 1.0146 1.0146 1.0477
1.0477 0.9763 0.9763 0.9516 0.9516 0.7695 0.7524 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.31303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15126306
PAW double counting = 34855.78432788 -34186.22134392
entropy T*S EENTRO = 0.00314999
eigenvalues EBANDS = -2574.72186198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70492693 eV
energy without entropy = -445.70807691 energy(sigma->0) = -445.70597692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1862491E-04 (-0.2646988E-06)
number of electron 326.0000066 magnetization
augmentation part 9.1870507 magnetization
Broyden mixing:
rms(total) = 0.25366E-03 rms(broyden)= 0.25357E-03
rms(prec ) = 0.27596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
7.7379 3.5188 2.7424 2.2450 2.1955 1.0660 1.0660 1.2055 1.2055 1.0619
1.0619 0.8532 0.8532 0.9586 0.9586 0.9579 0.9579 0.8741 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.25877416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15099827
PAW double counting = 34855.02863391 -34185.46596088
entropy T*S EENTRO = 0.00314999
eigenvalues EBANDS = -2574.77556781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70494555 eV
energy without entropy = -445.70809554 energy(sigma->0) = -445.70599555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1081529E-04 (-0.1798866E-06)
number of electron 326.0000066 magnetization
augmentation part 9.1871083 magnetization
Broyden mixing:
rms(total) = 0.14469E-03 rms(broyden)= 0.14456E-03
rms(prec ) = 0.15957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
7.8196 3.8704 2.8356 2.3479 2.3479 1.2891 1.2891 1.0545 1.0545 0.9397
0.9397 1.0390 1.0390 1.0847 1.0847 0.9629 0.8148 0.8148 0.8669 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.21399499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15025689
PAW double counting = 34854.47292675 -34184.91009588
entropy T*S EENTRO = 0.00314999
eigenvalues EBANDS = -2574.81977425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70495637 eV
energy without entropy = -445.70810635 energy(sigma->0) = -445.70600636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5809474E-05 (-0.8969396E-07)
number of electron 326.0000066 magnetization
augmentation part 9.1871083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23142.73070092
-Hartree energ DENC = -37856.19054168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15017760
PAW double counting = 34854.46302670 -34184.90002255
entropy T*S EENTRO = 0.00314997
eigenvalues EBANDS = -2574.84332735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70496218 eV
energy without entropy = -445.70811215 energy(sigma->0) = -445.70601217
--------------------------------------------------------------------------------------------------------
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 -89.3175 2 -89.3591 3 -89.3142 4 -89.3422 5 -89.6505
6 -89.6114 7 -89.2403 8 -89.6692 9 -89.2346 10 -89.6640
11 -91.3195 12 -89.2772 13 -89.3250 14 -89.2915 15 -89.3776
16 -89.6338 17 -89.6045 18 -89.3604 19 -89.6647 20 -89.3712
21 -89.6730 22 -89.3110 23 -89.3797 24 -89.3154 25 -89.3385
26 -89.8289 27 -89.6012 28 -89.2043 29 -89.6704 30 -89.2271
31 -89.6621 32 -89.2856 33 -89.3325 34 -89.2919 35 -89.3818
36 -89.5500 37 -89.8676 38 -89.3892 39 -89.6580 40 -89.4150
41 -89.6732 42 -91.2679 43 -76.9814 44 -76.5126 45 -76.4799
46 -76.4843 47 -76.4539 48 -76.3581 49 -76.4816 50 -76.4833
51 -76.4426 52 -76.4648 53 -76.4748 54 -76.4815 55 -76.4955
56 -76.9756 57 -76.4865 58 -76.4789 59 -39.7301 60 -39.7872
61 -39.8172 62 -39.6951 63 -40.4014 64 -39.8175 65 -39.7875
66 -40.5434 67 -39.6275 68 -39.7955 69 -39.8154 70 -39.6872
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76 -81.3065 77 -81.1927 78 -81.5959 79 -79.3081 80 -81.7591
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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
19.131 26.695 0.002 0.001 0.000 0.003 0.001 0.000
26.695 37.255 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29322.09099-34664.27325 28484.84732 78.26413 -25.60766 -63.69375
Hartree 33719.92140-28406.23954 32542.43324 11.39503 18.91604 3.52029
E(xc) -1328.82226 -1330.05127 -1327.77231 0.28827 -0.09179 -0.25523
Local -67297.40449 58810.00281-65264.19883 -80.91349 -4.42299 40.54078
n-local 903.25814 906.72100 903.99327 1.72577 -3.05994 -0.20810
augment -25.31913 -20.54457 -22.11855 -1.18988 1.07483 2.78631
Kinetic 4561.77451 4542.25398 4518.02619 -9.76853 12.72002 16.17239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.0558072 -17.5741902 -20.2330241 -0.1986944 -0.4714962 -1.1373165
in kB 0.0425116 -13.3872659 -15.4126516 -0.1513569 -0.3591656 -0.8663590
external PRESSURE = -9.5858020 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)
-----------------------------------------------------------------------------------
6.50413 7.78733 0.68791 0.000305 0.019278 0.020334
6.50911 9.75572 4.81446 -0.010702 -0.016747 -0.026311
0.75648 7.78376 2.08748 -0.000072 0.002425 -0.013432
0.75635 9.71421 3.44743 -0.018474 0.002857 0.015607
6.55219 13.67657 4.73065 -0.005751 0.142139 0.085771
0.77875 13.60087 3.33261 0.037039 0.025527 -0.018653
6.51447 11.63187 0.69023 -0.009075 -0.007049 -0.003310
6.47643 5.81480 4.79015 0.003896 -0.005634 0.000750
0.75615 11.61444 2.07543 -0.011812 -0.028540 -0.064089
0.72821 5.79603 3.40450 0.000392 0.005278 0.001652
2.53518 16.58088 5.59468 -0.178473 0.918131 -0.020242
6.50740 7.79796 6.12438 0.003578 -0.003519 0.024467
6.50961 9.72523 10.16952 0.002451 -0.003966 -0.039739
0.76098 7.81917 7.51591 -0.006350 -0.021545 -0.033375
0.76352 9.80016 8.80822 -0.008958 -0.053560 0.045892
6.52386 13.63717 10.25687 -0.021990 0.005960 0.138360
0.80714 13.71157 8.95087 0.046962 0.195283 -0.149769
6.51725 11.74153 6.11083 -0.014253 0.005470 0.036351
6.47588 5.79539 10.21401 0.005624 0.006108 -0.001915
0.75886 11.79515 7.51086 -0.016418 -0.050123 -0.007979
0.73020 5.81955 8.83299 0.005658 0.006992 -0.003096
2.67235 7.78610 0.68798 0.007950 -0.003540 0.022534
2.67267 9.76024 4.80927 0.012815 -0.063455 -0.082771
4.58815 7.78866 2.08890 0.002399 0.015128 -0.005405
4.59446 9.72073 3.45149 0.025931 -0.003257 0.017320
2.70975 13.59981 4.66724 -0.036546 0.041484 0.014060
4.65577 13.62185 3.34453 -0.069538 0.044965 0.006319
2.68917 11.60189 0.73631 0.023787 -0.008799 0.030095
2.64401 5.81360 4.78867 0.000518 -0.009234 -0.003057
4.61604 11.62407 2.08321 0.000607 0.000332 -0.009701
4.56007 5.80048 3.40619 0.003541 0.008313 -0.008959
2.67207 7.80029 6.11743 0.000253 -0.031225 0.034994
2.67720 9.72386 10.17520 -0.000444 -0.003884 -0.025233
4.58753 7.80821 7.50968 0.003709 -0.004786 -0.032416
4.59161 9.78050 8.80998 0.010158 -0.026978 0.046170
2.69461 13.58153 10.31863 0.023551 0.075420 0.054967
4.57865 13.66375 8.92752 0.075709 -0.088109 0.058541
2.67060 11.72503 6.12207 0.013461 0.066334 0.028221
2.64500 5.79462 10.21539 0.002372 -0.004628 0.001693
4.59539 11.75991 7.49365 0.012670 -0.024527 -0.027863
4.55966 5.81476 8.83130 0.001764 -0.004808 0.004858
4.65765 16.67394 7.97705 -0.035415 0.595411 -0.174050
2.66507 14.99550 5.61691 0.058827 -0.405399 -0.208772
0.84893 14.94756 2.30814 -0.009139 -0.085158 0.023659
2.56273 4.50935 5.86040 0.009359 0.019005 0.020784
0.64464 4.48284 2.34333 0.013612 0.020595 -0.016353
2.78676 14.92309 0.50587 0.009405 -0.051876 0.013941
1.04384 15.20065 8.20487 -0.043153 -0.378521 0.162092
2.56152 4.48464 0.44277 0.012956 0.014331 0.015209
0.64767 4.52780 7.74600 0.012628 0.025493 -0.015940
6.52361 15.03130 5.73071 -0.158768 -0.331184 -0.093916
4.69726 14.96260 2.31496 0.008247 -0.095466 0.028799
6.39317 4.51227 5.86374 0.012994 0.012055 0.017343
4.47826 4.48883 2.34310 0.012969 0.017228 -0.014020
6.59311 14.95678 0.47746 -0.001295 -0.032952 -0.038212
4.52353 15.08214 8.02953 -0.000997 -0.166827 0.116609
6.39309 4.48519 0.44140 0.014475 0.024499 0.010901
4.47810 4.52034 7.74799 0.012411 0.019345 -0.017101
0.09278 15.02165 1.64193 -0.015829 0.045136 0.015378
7.15205 4.43510 6.51921 -0.007987 0.000593 -0.012184
1.40173 4.39930 1.68801 -0.009442 0.004103 0.014306
2.01678 15.03428 1.14877 0.016274 0.000441 -0.011777
0.25070 15.69395 7.93530 -0.118927 0.160948 -0.080605
7.15030 4.40191 1.09680 -0.012353 0.002800 -0.015719
1.40764 4.44372 7.09229 -0.010091 0.005008 0.016531
7.19005 15.72458 5.59535 0.124540 0.218701 -0.050317
3.93152 15.02668 1.65431 0.005116 0.023986 0.028261
3.32136 4.42847 6.51529 -0.008050 0.006119 -0.011249
5.23525 4.40587 1.68759 -0.011497 0.001723 0.014034
5.83494 15.04088 1.14179 0.005546 0.001865 -0.021711
3.31853 4.40269 1.09837 -0.010020 0.003203 -0.014474
5.23772 4.43946 7.09348 -0.007692 0.002060 0.013939
3.20191 19.16075 7.22367 0.010088 -0.846753 -0.155672
3.71519 17.37298 6.64235 -0.194227 -0.445579 0.473229
6.16858 17.16633 7.76696 -0.156916 -0.300162 0.190693
2.64221 17.23618 4.14793 0.206294 -0.187839 0.094749
4.13816 17.35392 9.31678 -0.002055 -0.130476 0.059494
1.05817 17.00306 6.08118 0.095493 -0.107178 0.004134
3.15242 20.07374 7.41522 -0.087809 0.841874 0.197369
4.68625 18.02696 5.81330 0.342185 0.379334 -0.691022
-----------------------------------------------------------------------------------
total drift: 0.020170 -0.023108 0.041858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7049621777 eV
energy without entropy= -445.7081121516 energy(sigma->0) = -445.70601217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.152 1.779
6 0.708 0.932 0.149 1.789
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.729
10 0.706 0.917 0.147 1.770
11 0.630 0.957 0.487 2.074
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.925 0.061 1.708
16 0.708 0.925 0.148 1.782
17 0.706 0.924 0.153 1.783
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.062 1.714
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.717
26 0.709 0.912 0.149 1.769
27 0.708 0.928 0.149 1.785
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.769
30 0.723 0.944 0.060 1.727
31 0.706 0.917 0.147 1.770
32 0.724 0.929 0.057 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.927 0.061 1.710
36 0.708 0.937 0.151 1.796
37 0.706 0.912 0.152 1.770
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.768
42 0.628 0.952 0.485 2.065
43 1.239 2.973 0.006 4.218
44 1.248 2.930 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.933 0.009 4.189
48 1.249 2.929 0.010 4.189
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.192
52 1.248 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.931 0.009 4.187
56 1.237 2.974 0.005 4.216
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.008 0.001 0.155
74 0.987 2.066 0.021 3.074
75 1.474 3.749 0.006 5.228
76 1.475 3.746 0.006 5.228
77 1.475 3.747 0.006 5.229
78 1.473 3.752 0.005 5.231
79 1.472 3.755 0.008 5.235
80 1.492 3.646 0.011 5.149
--------------------------------------------------
tot 61.81 110.50 4.99 177.29
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 728.389
User time (sec): 726.741
System time (sec): 1.648
Elapsed time (sec): 728.445
Maximum memory used (kb): 1583152.
Average memory used (kb): N/A
Minor page faults: 162821
Major page faults: 0
Voluntary context switches: 7826