iterations/neb0_image01_iter19_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 12:19:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.347 0.658 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.743- 63 0.99 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.622 0.739- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.04
74 0.471 0.685 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.391 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.142 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.65
80 0.579 0.796 0.566- 79 1.65
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)
0.847816740 0.306656490 0.063409590
0.848072970 0.385018160 0.444745050
0.097654420 0.306688450 0.193231110
0.097996340 0.382912220 0.318070940
0.853669430 0.540698460 0.434805370
0.103298710 0.537091820 0.308553120
0.849149690 0.457905810 0.065123120
0.844168350 0.228839800 0.441992190
0.099061090 0.458111160 0.193087310
0.094229320 0.228200020 0.314242320
0.347039580 0.657504400 0.520960110
0.847656620 0.307314370 0.564203200
0.849058980 0.383029060 0.938989750
0.097740650 0.307381180 0.693144190
0.098906390 0.385274400 0.811953590
0.849254130 0.536631540 0.949177600
0.097809620 0.540560570 0.822736950
0.849706800 0.463849670 0.562888780
0.844131140 0.228090850 0.942785690
0.098668510 0.463907530 0.693047860
0.094128400 0.228866070 0.814999230
0.347580820 0.306613540 0.063433300
0.348400040 0.384773260 0.444398940
0.597678130 0.306548890 0.193004030
0.598475100 0.382764560 0.317705560
0.355402550 0.539125200 0.433364820
0.605354160 0.536867640 0.307151170
0.348701510 0.457825390 0.065556550
0.344346660 0.228743070 0.441950540
0.599481900 0.457901270 0.192548210
0.594280420 0.228054910 0.313986290
0.347795840 0.307184320 0.564243210
0.348436460 0.383005050 0.939203340
0.597773080 0.307380700 0.693275390
0.598756570 0.385178150 0.812566730
0.347493250 0.536499690 0.950021970
0.596907560 0.539145880 0.824273040
0.349204620 0.463221200 0.563741460
0.343974380 0.228050390 0.942854610
0.599613750 0.463583420 0.692652240
0.594068540 0.228857130 0.815128300
0.604484460 0.658270670 0.740954630
0.363637630 0.593423930 0.518285440
0.111493220 0.589505270 0.212896000
0.333318110 0.177620450 0.541596440
0.083157960 0.176552280 0.216048480
0.360660440 0.588565680 0.045993400
0.112438940 0.595841390 0.742721230
0.333119160 0.176427150 0.041103990
0.083353260 0.177861410 0.715004800
0.842481070 0.595782320 0.517027120
0.613673530 0.588714890 0.210211700
0.833312350 0.177780870 0.541817380
0.583355660 0.176372810 0.215882030
0.862088120 0.589074400 0.044339540
0.591118670 0.594175260 0.742636830
0.833377980 0.176485130 0.041095040
0.583270210 0.177889080 0.715046170
0.011787450 0.593081550 0.152596360
0.932575440 0.174526240 0.602017940
0.182157050 0.173086160 0.155881240
0.261198310 0.593130790 0.106080790
0.016342840 0.622122900 0.738914730
0.932241420 0.173149770 0.101448470
0.182660140 0.174533580 0.654893190
0.939777420 0.620819780 0.518794650
0.512487770 0.592805820 0.151178840
0.432479730 0.174357660 0.601849780
0.682247660 0.172973110 0.155582670
0.762112920 0.593068480 0.104624120
0.432148950 0.172997690 0.101273950
0.682590710 0.174618960 0.654910750
0.458239650 0.725502620 0.640239690
0.471071410 0.684597130 0.633047840
0.807871520 0.672167520 0.721173040
0.391431290 0.680033520 0.386957880
0.561754940 0.681060510 0.874931290
0.141867930 0.670613510 0.537959560
0.420727990 0.793284320 0.668320840
0.578986110 0.795703990 0.565706720
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)
0.84781674 0.30665649 0.06340959
0.84807297 0.38501816 0.44474505
0.09765442 0.30668845 0.19323111
0.09799634 0.38291222 0.31807094
0.85366943 0.54069846 0.43480537
0.10329871 0.53709182 0.30855312
0.84914969 0.45790581 0.06512312
0.84416835 0.22883980 0.44199219
0.09906109 0.45811116 0.19308731
0.09422932 0.22820002 0.31424232
0.34703958 0.65750440 0.52096011
0.84765662 0.30731437 0.56420320
0.84905898 0.38302906 0.93898975
0.09774065 0.30738118 0.69314419
0.09890639 0.38527440 0.81195359
0.84925413 0.53663154 0.94917760
0.09780962 0.54056057 0.82273695
0.84970680 0.46384967 0.56288878
0.84413114 0.22809085 0.94278569
0.09866851 0.46390753 0.69304786
0.09412840 0.22886607 0.81499923
0.34758082 0.30661354 0.06343330
0.34840004 0.38477326 0.44439894
0.59767813 0.30654889 0.19300403
0.59847510 0.38276456 0.31770556
0.35540255 0.53912520 0.43336482
0.60535416 0.53686764 0.30715117
0.34870151 0.45782539 0.06555655
0.34434666 0.22874307 0.44195054
0.59948190 0.45790127 0.19254821
0.59428042 0.22805491 0.31398629
0.34779584 0.30718432 0.56424321
0.34843646 0.38300505 0.93920334
0.59777308 0.30738070 0.69327539
0.59875657 0.38517815 0.81256673
0.34749325 0.53649969 0.95002197
0.59690756 0.53914588 0.82427304
0.34920462 0.46322120 0.56374146
0.34397438 0.22805039 0.94285461
0.59961375 0.46358342 0.69265224
0.59406854 0.22885713 0.81512830
0.60448446 0.65827067 0.74095463
0.36363763 0.59342393 0.51828544
0.11149322 0.58950527 0.21289600
0.33331811 0.17762045 0.54159644
0.08315796 0.17655228 0.21604848
0.36066044 0.58856568 0.04599340
0.11243894 0.59584139 0.74272123
0.33311916 0.17642715 0.04110399
0.08335326 0.17786141 0.71500480
0.84248107 0.59578232 0.51702712
0.61367353 0.58871489 0.21021170
0.83331235 0.17778087 0.54181738
0.58335566 0.17637281 0.21588203
0.86208812 0.58907440 0.04433954
0.59111867 0.59417526 0.74263683
0.83337798 0.17648513 0.04109504
0.58327021 0.17788908 0.71504617
0.01178745 0.59308155 0.15259636
0.93257544 0.17452624 0.60201794
0.18215705 0.17308616 0.15588124
0.26119831 0.59313079 0.10608079
0.01634284 0.62212290 0.73891473
0.93224142 0.17314977 0.10144847
0.18266014 0.17453358 0.65489319
0.93977742 0.62081978 0.51879465
0.51248777 0.59280582 0.15117884
0.43247973 0.17435766 0.60184978
0.68224766 0.17297311 0.15558267
0.76211292 0.59306848 0.10462412
0.43214895 0.17299769 0.10127395
0.68259071 0.17461896 0.65491075
0.45823965 0.72550262 0.64023969
0.47107141 0.68459713 0.63304784
0.80787152 0.67216752 0.72117304
0.39143129 0.68003352 0.38695788
0.56175494 0.68106051 0.87493129
0.14186793 0.67061351 0.53795956
0.42072799 0.79328432 0.66832084
0.57898611 0.79570399 0.56570672
position of ions in cartesian coordinates (Angst):
6.49690446 7.76644360 0.68718621
6.49886798 9.75104692 4.81981774
0.74833559 7.76725302 2.09409578
0.75095575 9.69771147 3.44701748
6.54175421 13.69383734 4.71209884
0.79158834 13.60249485 3.34387039
6.50711899 11.59701413 0.70575618
6.46894648 5.79564254 4.78998428
0.75911504 11.60221486 2.09253738
0.72208870 5.77943935 3.40552572
2.65939901 16.65208794 5.64578016
6.49567744 7.78310520 6.11441677
6.50642387 9.70067058 10.17607606
0.74899638 7.78479724 7.51178380
0.75792956 9.75753651 8.79935216
6.50791932 13.59083771 10.28648444
0.74952490 13.69034511 8.91621424
6.51138818 11.74754951 6.10017206
6.46866134 5.77667449 10.21721365
0.75610666 11.74901489 7.51073985
0.72131534 5.79630786 8.83235856
2.66354658 7.76535584 0.68744316
2.66982435 9.74484454 4.81606686
4.58006728 7.76371850 2.09163485
4.58617454 9.69397180 3.44305776
2.72348528 13.65399264 4.69648723
4.63888946 13.59681722 3.32867709
2.67213454 11.59497739 0.71045338
2.63876289 5.79319274 4.78953291
4.59388975 11.59689914 2.08669501
4.55403029 5.77576426 3.40275106
2.66519430 7.77981153 6.11485037
2.67010344 9.70006250 10.17839079
4.58079489 7.78478508 7.51320565
4.58833147 9.75509886 8.80599692
2.66287552 13.58749845 10.29563509
4.57416232 13.65451639 8.93286125
2.67598992 11.73163276 6.10941277
2.63591007 5.77564979 10.21796055
4.59490013 11.74080641 7.50645241
4.55240663 5.79608145 8.83375732
4.63222487 16.67149464 8.02991797
2.78659152 15.02917314 5.61679407
0.85438369 14.92992837 2.30720930
2.55425001 4.49845104 5.86942144
0.63724776 4.47139835 2.34137355
2.76377702 14.90613212 0.49844243
0.86163084 15.09039821 8.04906308
2.55272543 4.46822929 0.44545463
0.63874437 4.50455364 7.74869292
6.45601669 15.08890219 5.60315733
4.70264163 14.90991105 2.27811885
6.38575587 4.50251387 5.87181582
4.47031276 4.46685306 2.33956969
6.60626747 14.91901607 0.48051912
4.52980148 15.04820147 8.04814841
6.38625880 4.46969770 0.44535763
4.46965795 4.50525442 7.74914126
0.09032841 15.02050195 1.65372643
7.14641885 4.42008646 6.52422494
1.39588769 4.38361471 1.68932553
2.00158877 15.02174901 1.14962510
0.12523682 15.75600899 8.00781105
7.14385923 4.38522570 1.09942345
1.39974292 4.42027235 7.09724777
7.20160835 15.72300591 5.62231251
3.92724503 15.01351876 1.63836440
3.31413542 4.41581697 6.52240255
5.22813204 4.38075158 1.68608985
5.84014752 15.02017094 1.13383879
3.31160062 4.38137410 1.09753213
5.23076087 4.42243470 7.09743807
3.51153626 18.37422445 6.93844398
3.60986732 17.33824383 6.86050403
6.19080024 17.02344905 7.81553974
2.99957712 17.22266493 4.19356315
4.30478428 17.24867469 9.48185787
1.08714813 16.98409188 5.83000762
3.22408066 20.09087735 7.24276671
4.43682846 20.15215839 6.13071081
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2361
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) : 0.2087864E+04 (-0.1160597E+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 = 21704.99255827
-Hartree energ DENC = -35889.37006338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63580295
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00300416
eigenvalues EBANDS = -537.48511128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.86354362 eV
energy without entropy = 2087.86053946 energy(sigma->0) = 2087.86254223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229081E+04 (-0.2141577E+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 = 21704.99255827
-Hartree energ DENC = -35889.37006338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63580295
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660114
eigenvalues EBANDS = -2766.57012453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21787265 eV
energy without entropy = -141.22447380 energy(sigma->0) = -141.22007304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3206880E+03 (-0.3167243E+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 = 21704.99255827
-Hartree energ DENC = -35889.37006338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63580295
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02417193
eigenvalues EBANDS = -3087.22731504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.90583624 eV
energy without entropy = -461.88166431 energy(sigma->0) = -461.89777893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1374125E+02 (-0.1358329E+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 = 21704.99255827
-Hartree energ DENC = -35889.37006338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63580295
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02873142
eigenvalues EBANDS = -3100.96400278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64708346 eV
energy without entropy = -475.61835204 energy(sigma->0) = -475.63750632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.4675938E+00 (-0.4672790E+00)
number of electron 325.9999847 magnetization
augmentation part 12.3490248 magnetization
Broyden mixing:
rms(total) = 0.43387E+01 rms(broyden)= 0.43356E+01
rms(prec ) = 0.45444E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -35889.37006338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63580295
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02917351
eigenvalues EBANDS = -3101.43115451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11467729 eV
energy without entropy = -476.08550378 energy(sigma->0) = -476.10495279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1900925E+02 (-0.1961641E+02)
number of electron 325.9999865 magnetization
augmentation part 7.8738130 magnetization
Broyden mixing:
rms(total) = 0.41101E+01 rms(broyden)= 0.41082E+01
rms(prec ) = 0.45090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36273.01608702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97692352
PAW double counting = 19958.53030433 -19290.15164834
entropy T*S EENTRO = 0.02170154
eigenvalues EBANDS = -2719.34105304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.10542652 eV
energy without entropy = -457.12712807 energy(sigma->0) = -457.11266037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4864266E+01 (-0.4209065E+01)
number of electron 325.9999879 magnetization
augmentation part 9.6014726 magnetization
Broyden mixing:
rms(total) = 0.21993E+01 rms(broyden)= 0.21967E+01
rms(prec ) = 0.23398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
1.1606 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36316.08488396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35141907
PAW double counting = 23577.12472428 -22906.69903239
entropy T*S EENTRO = -0.02404741
eigenvalues EBANDS = -2671.78377234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.24116027 eV
energy without entropy = -452.21711286 energy(sigma->0) = -452.23314446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6816804E+01 (-0.9752697E+00)
number of electron 325.9999868 magnetization
augmentation part 9.2815234 magnetization
Broyden mixing:
rms(total) = 0.10468E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
1.5571 0.9359 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36359.16753137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18582587
PAW double counting = 29065.49671804 -28396.01780629
entropy T*S EENTRO = -0.06493977
eigenvalues EBANDS = -2625.73105511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42435614 eV
energy without entropy = -445.35941638 energy(sigma->0) = -445.40270956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3539463E+00 (-0.5725142E+00)
number of electron 325.9999850 magnetization
augmentation part 8.9727851 magnetization
Broyden mixing:
rms(total) = 0.89062E+00 rms(broyden)= 0.88516E+00
rms(prec ) = 0.92127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
1.6201 0.3919 0.9216 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36386.29061476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11864143
PAW double counting = 33018.79640215 -32349.72408138
entropy T*S EENTRO = 0.00365014
eigenvalues EBANDS = -2601.84883991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07040984 eV
energy without entropy = -445.07405998 energy(sigma->0) = -445.07162656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6707441E+00 (-0.9049946E-01)
number of electron 325.9999860 magnetization
augmentation part 9.0778806 magnetization
Broyden mixing:
rms(total) = 0.41890E+00 rms(broyden)= 0.41790E+00
rms(prec ) = 0.43161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.1406 1.3981 1.0449 0.3878 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36397.82838730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00983650
PAW double counting = 33788.60319585 -33119.35730622
entropy T*S EENTRO = -0.02664036
eigenvalues EBANDS = -2590.67479667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39966572 eV
energy without entropy = -444.37302536 energy(sigma->0) = -444.39078560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6609748E+00 (-0.5096557E+00)
number of electron 325.9999879 magnetization
augmentation part 9.7162033 magnetization
Broyden mixing:
rms(total) = 0.12698E+01 rms(broyden)= 0.12605E+01
rms(prec ) = 0.14031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
2.2135 1.0224 1.0224 0.5238 0.4512 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36417.07534831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56993081
PAW double counting = 34897.30068984 -34227.74956509
entropy T*S EENTRO = 0.01269228
eigenvalues EBANDS = -2573.99347252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06064050 eV
energy without entropy = -445.07333279 energy(sigma->0) = -445.06487126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8082257E+00 (-0.2952346E+00)
number of electron 325.9999858 magnetization
augmentation part 9.0578422 magnetization
Broyden mixing:
rms(total) = 0.27485E+00 rms(broyden)= 0.24415E+00
rms(prec ) = 0.26159E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
2.3367 1.5479 0.8860 0.8860 0.5646 0.4001 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36413.12826425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96776762
PAW double counting = 35095.08855292 -34425.70669625
entropy T*S EENTRO = -0.02402756
eigenvalues EBANDS = -2577.32417977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25241481 eV
energy without entropy = -444.22838725 energy(sigma->0) = -444.24440563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1399165E+00 (-0.2460048E-01)
number of electron 325.9999861 magnetization
augmentation part 9.1368430 magnetization
Broyden mixing:
rms(total) = 0.41007E-01 rms(broyden)= 0.40726E-01
rms(prec ) = 0.46261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.1722 2.1722 0.9548 0.9548 0.8329 0.5601 0.4005 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36415.59569606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06877091
PAW double counting = 35087.19070536 -34417.68839246
entropy T*S EENTRO = -0.01843612
eigenvalues EBANDS = -2575.22371538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39233127 eV
energy without entropy = -444.37389515 energy(sigma->0) = -444.38618590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8307314E-03 (-0.1281060E-02)
number of electron 325.9999861 magnetization
augmentation part 9.1410363 magnetization
Broyden mixing:
rms(total) = 0.23402E-01 rms(broyden)= 0.23288E-01
rms(prec ) = 0.26735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.4259 2.2632 0.9746 0.9746 0.9839 0.8533 0.5584 0.4012 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36415.43271229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07169698
PAW double counting = 34985.67662989 -34316.12080484
entropy T*S EENTRO = -0.01878181
eigenvalues EBANDS = -2575.44362242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39316200 eV
energy without entropy = -444.37438019 energy(sigma->0) = -444.38690140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5543859E-02 (-0.1140186E-02)
number of electron 325.9999861 magnetization
augmentation part 9.1627503 magnetization
Broyden mixing:
rms(total) = 0.46364E-01 rms(broyden)= 0.46208E-01
rms(prec ) = 0.51624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.5258 2.5258 1.3181 0.8376 0.8376 0.8939 0.7686 0.5566 0.4013 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36416.63714405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15100083
PAW double counting = 34935.04086909 -34265.44857037
entropy T*S EENTRO = -0.02087760
eigenvalues EBANDS = -2574.35841624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39870586 eV
energy without entropy = -444.37782826 energy(sigma->0) = -444.39174666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4755320E-03 (-0.1253827E-03)
number of electron 325.9999861 magnetization
augmentation part 9.1445871 magnetization
Broyden mixing:
rms(total) = 0.93719E-02 rms(broyden)= 0.86869E-02
rms(prec ) = 0.11369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.8544 2.5034 1.4906 0.9469 0.9469 0.9248 0.4013 0.7662 0.7662 0.5526
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36417.08056826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18560594
PAW double counting = 34901.02338312 -34231.43448400
entropy T*S EENTRO = -0.01895545
eigenvalues EBANDS = -2573.94859522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39918139 eV
energy without entropy = -444.38022594 energy(sigma->0) = -444.39286291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2690669E-02 (-0.9484980E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1377059 magnetization
Broyden mixing:
rms(total) = 0.12460E-01 rms(broyden)= 0.12300E-01
rms(prec ) = 0.14023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.8974 2.5748 1.5247 1.0723 1.0723 0.9714 0.8175 0.8175 0.4013 0.5562
0.7305 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36417.53667031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21553198
PAW double counting = 34892.02720126 -34222.43909020
entropy T*S EENTRO = -0.01942795
eigenvalues EBANDS = -2573.52384933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40187206 eV
energy without entropy = -444.38244411 energy(sigma->0) = -444.39539608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1526115E-02 (-0.3465950E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1383793 magnetization
Broyden mixing:
rms(total) = 0.12093E-01 rms(broyden)= 0.12084E-01
rms(prec ) = 0.13479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
3.2978 2.3797 2.3797 1.1540 1.1540 1.0749 1.0749 0.8511 0.8511 0.7051
0.5556 0.4013 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36417.73155096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21781010
PAW double counting = 34887.22924184 -34217.64193969
entropy T*S EENTRO = -0.01951230
eigenvalues EBANDS = -2573.33187964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40339818 eV
energy without entropy = -444.38388588 energy(sigma->0) = -444.39689408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2976435E-02 (-0.6096253E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1422210 magnetization
Broyden mixing:
rms(total) = 0.29148E-02 rms(broyden)= 0.28079E-02
rms(prec ) = 0.34939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
3.3723 2.4342 2.4342 1.1593 1.1593 0.2448 1.1151 0.9763 0.9763 0.4013
0.8485 0.8485 0.5555 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.39308217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23472479
PAW double counting = 34892.40207680 -34222.82030071
entropy T*S EENTRO = -0.01907985
eigenvalues EBANDS = -2572.68514597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40637461 eV
energy without entropy = -444.38729476 energy(sigma->0) = -444.40001466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7456668E-03 (-0.1361692E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1434868 magnetization
Broyden mixing:
rms(total) = 0.24883E-02 rms(broyden)= 0.24834E-02
rms(prec ) = 0.29118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.3301 2.4734 2.4734 1.1747 1.1747 1.1091 1.1091 0.8790 0.8790 0.2448
0.4013 0.8121 0.8121 0.5556 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.40668625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23069367
PAW double counting = 34892.90300028 -34223.32011074
entropy T*S EENTRO = -0.01908780
eigenvalues EBANDS = -2572.66936192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40712028 eV
energy without entropy = -444.38803248 energy(sigma->0) = -444.40075768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3402850E-03 (-0.4933514E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1443155 magnetization
Broyden mixing:
rms(total) = 0.18295E-02 rms(broyden)= 0.18177E-02
rms(prec ) = 0.23334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
4.1416 2.5712 2.5712 1.4949 1.4949 0.9886 0.9886 0.9936 0.9936 1.0116
0.2448 0.4013 0.8283 0.8283 0.7085 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.48244649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23139115
PAW double counting = 34896.64672068 -34227.06438642
entropy T*S EENTRO = -0.01902522
eigenvalues EBANDS = -2572.59414675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40746056 eV
energy without entropy = -444.38843535 energy(sigma->0) = -444.40111882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7843904E-03 (-0.9383618E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1442438 magnetization
Broyden mixing:
rms(total) = 0.17836E-02 rms(broyden)= 0.17826E-02
rms(prec ) = 0.20422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
5.2998 2.7585 2.3943 1.9831 1.3468 1.3468 1.0249 1.0249 0.2448 0.4013
0.9147 0.9147 0.9339 0.8112 0.8112 0.5555 0.7026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.68990607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23440909
PAW double counting = 34900.93759373 -34231.35566990
entropy T*S EENTRO = -0.01901769
eigenvalues EBANDS = -2572.39008659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40824495 eV
energy without entropy = -444.38922727 energy(sigma->0) = -444.40190572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2529667E-03 (-0.4108058E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1448198 magnetization
Broyden mixing:
rms(total) = 0.34299E-02 rms(broyden)= 0.34256E-02
rms(prec ) = 0.37967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
6.2275 2.9398 2.2200 2.2200 1.3552 1.3552 0.9934 0.9934 0.9830 0.9830
0.2448 0.4013 0.5555 0.8324 0.8324 0.8933 0.8933 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.73338852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23094817
PAW double counting = 34899.88991958 -34230.30714346
entropy T*S EENTRO = -0.01896997
eigenvalues EBANDS = -2572.34429619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40849792 eV
energy without entropy = -444.38952795 energy(sigma->0) = -444.40217460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.7006409E-04 (-0.1347851E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1445851 magnetization
Broyden mixing:
rms(total) = 0.23355E-02 rms(broyden)= 0.23337E-02
rms(prec ) = 0.25709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
6.3485 3.0351 2.2301 2.2301 1.4996 1.4996 0.9998 0.9998 0.2448 0.4013
1.0727 0.5555 0.9407 0.9407 0.7016 0.8386 0.8386 0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.71140716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22908928
PAW double counting = 34898.81678482 -34229.23339682
entropy T*S EENTRO = -0.01900669
eigenvalues EBANDS = -2572.36506390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40856798 eV
energy without entropy = -444.38956130 energy(sigma->0) = -444.40223242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5059598E-04 (-0.5178492E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1441069 magnetization
Broyden mixing:
rms(total) = 0.10909E-02 rms(broyden)= 0.10823E-02
rms(prec ) = 0.11926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
6.7622 3.0927 2.3221 2.3221 1.6278 1.6278 1.0660 1.0660 0.2448 0.4013
0.9767 0.9767 1.0355 1.0355 0.5555 0.9474 0.9474 0.8103 0.8103 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.71282499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22931472
PAW double counting = 34898.96622364 -34229.38278979
entropy T*S EENTRO = -0.01905103
eigenvalues EBANDS = -2572.36392361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40861858 eV
energy without entropy = -444.38956755 energy(sigma->0) = -444.40226824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4800878E-04 (-0.7027297E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1437362 magnetization
Broyden mixing:
rms(total) = 0.31975E-03 rms(broyden)= 0.29798E-03
rms(prec ) = 0.32584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
7.0002 3.1680 2.4698 2.2282 1.5678 1.5678 1.5596 1.0296 1.0296 0.2448
0.4013 1.1236 1.1236 0.9368 0.9368 0.5555 0.8282 0.8282 0.6985 0.8881
0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.71922671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22983670
PAW double counting = 34899.18192046 -34229.59848939
entropy T*S EENTRO = -0.01908562
eigenvalues EBANDS = -2572.35805452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40866659 eV
energy without entropy = -444.38958097 energy(sigma->0) = -444.40230472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2304673E-04 (-0.1952631E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1436062 magnetization
Broyden mixing:
rms(total) = 0.28636E-03 rms(broyden)= 0.28314E-03
rms(prec ) = 0.30541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
7.2266 3.2323 2.8219 2.3076 1.8593 1.5232 1.5232 1.0872 1.0872 0.2448
0.4013 1.1009 1.0184 1.0184 0.9346 0.9346 0.5555 0.7000 0.8603 0.8603
0.7962 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.72861839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23018562
PAW double counting = 34899.01608998 -34229.43286787
entropy T*S EENTRO = -0.01909235
eigenvalues EBANDS = -2572.34881910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40868964 eV
energy without entropy = -444.38959728 energy(sigma->0) = -444.40232552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9778079E-05 (-0.1035792E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1436062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.99255827
-Hartree energ DENC = -36418.73173994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23027694
PAW double counting = 34898.89440021 -34229.31115291
entropy T*S EENTRO = -0.01909254
eigenvalues EBANDS = -2572.34582365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40869941 eV
energy without entropy = -444.38960687 energy(sigma->0) = -444.40233523
--------------------------------------------------------------------------------------------------------
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 -89.7649 7 -89.4816 8 -89.9455 9 -89.4889 10 -89.9375
11 -90.5482 12 -89.5767 13 -89.6173 14 -89.5770 15 -89.6523
16 -89.7356 17 -89.7295 18 -89.5879 19 -89.9359 20 -89.5856
21 -89.9441 22 -89.5987 23 -89.6585 24 -89.5995 25 -89.6127
26 -89.8925 27 -89.7168 28 -89.4582 29 -89.9473 30 -89.4630
31 -89.9382 32 -89.5799 33 -89.6153 34 -89.5812 35 -89.6625
36 -89.6927 37 -89.8787 38 -89.6186 39 -89.9355 40 -89.6201
41 -89.9455 42 -90.5428 43 -76.5693 44 -76.6078 45 -76.7376
46 -76.7430 47 -76.5307 48 -76.3510 49 -76.7419 50 -76.7380
51 -76.3401 52 -76.5525 53 -76.7359 54 -76.7398 55 -76.5674
56 -76.5734 57 -76.7416 58 -76.7363 59 -39.8269 60 -40.0430
61 -40.0775 62 -39.7601 63 -40.0937 64 -40.0734 65 -40.0478
66 -40.2284 67 -39.7346 68 -40.0484 69 -40.0727 70 -39.7328
71 -40.0758 72 -40.0440 73 -38.5691 74 -68.4306 75 -80.9564
76 -80.5926 77 -80.6142 78 -80.9663 79 -79.8481 80 -79.6065
E-fermi : -0.5721 XC(G=0): -5.5631 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3889 -0.00000
201 3.3996 -0.00000
202 3.4044 -0.00000
203 3.4319 -0.00000
204 3.4385 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2586 2.00000
2 -25.2475 2.00000
3 -24.6512 2.00000
4 -24.6328 2.00000
5 -23.9285 2.00000
6 -21.3218 2.00000
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20 -20.5444 2.00000
21 -20.4051 2.00000
22 -20.3675 2.00000
23 -16.4584 2.00000
24 -11.6029 2.00000
25 -11.5917 2.00000
26 -11.0060 2.00000
27 -10.9588 2.00000
28 -10.7919 2.00000
29 -10.7054 2.00000
30 -10.6015 2.00000
31 -10.5847 2.00000
32 -10.5550 2.00000
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35 -10.2811 2.00000
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39 -10.0105 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 -24.6514 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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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
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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 27709.47178-33095.20757 27090.66279 48.34933 -44.89860 -154.74688
Hartree 32121.19233-26826.06221 31123.67123 42.53001 -46.10500 -97.86968
E(xc) -1327.72780 -1329.38091 -1327.21886 0.02185 0.05069 -0.19204
Local -64073.26035 55642.07954-62447.35014 -100.35924 91.83537 228.28104
n-local 898.28357 907.43089 908.00071 -1.35459 -0.05208 -0.23904
augment -27.47545 -17.27426 -24.99478 0.40275 0.17115 5.39927
Kinetic 4551.26603 4555.03057 4512.47549 10.36618 -1.34418 17.97175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6932342 -18.8272878 -20.1969130 -0.0437179 -0.3426601 -1.3955894
in kB -2.8133477 -14.3418220 -15.3851438 -0.0333024 -0.2610238 -1.0631002
external PRESSURE = -10.8467711 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.353E+02 -.527E+01 0.808E+00 0.466E+01 -.495E-04 -.340E-04 0.816E-04
0.106E+02 -.140E+03 -.810E+01 -.112E+02 0.146E+03 0.859E+01 0.610E+00 -.664E+01 -.490E+00 0.762E-04 0.850E-03 -.310E-04
0.492E+01 -.488E+03 -.371E+01 -.399E+01 0.486E+03 0.307E+01 -.958E+00 0.256E+01 0.690E+00 0.120E-03 0.232E-02 -.593E-04
-.208E+03 -.744E+03 -.518E+02 0.249E+03 0.757E+03 0.451E+02 -.411E+02 -.131E+02 0.677E+01 -.411E-03 0.200E-02 -.695E-03
-.519E+02 -.771E+03 0.323E+03 0.624E+02 0.789E+03 -.366E+03 -.106E+02 -.181E+02 0.431E+02 0.421E-03 0.196E-02 0.115E-02
0.510E+02 -.777E+03 -.324E+03 -.612E+02 0.795E+03 0.368E+03 0.102E+02 -.181E+02 -.432E+02 -.794E-04 0.209E-02 -.126E-02
0.204E+03 -.743E+03 0.547E+02 -.245E+03 0.756E+03 -.490E+02 0.409E+02 -.124E+02 -.576E+01 0.286E-03 0.177E-02 0.642E-03
0.192E+03 -.700E+03 -.188E+03 -.204E+03 0.705E+03 0.199E+03 0.114E+02 -.583E+01 -.106E+02 0.436E-02 0.922E-03 -.331E-02
-.203E+03 -.680E+03 0.204E+03 0.214E+03 0.683E+03 -.215E+03 -.116E+02 -.289E+01 0.106E+02 -.376E-02 0.429E-03 0.369E-02
-----------------------------------------------------------------------------------------------
-.758E+02 0.374E+00 0.257E+00 0.227E-12 0.239E-11 0.568E-13 0.758E+02 -.444E+00 -.284E+00 -.543E-03 0.148E-01 0.207E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49690 7.76644 0.68719 -0.000627 -0.000490 0.002712
6.49887 9.75105 4.81982 -0.002901 0.002193 -0.003753
0.74834 7.76725 2.09410 0.000573 -0.001364 -0.001459
0.75096 9.69771 3.44702 -0.001669 -0.002414 0.003564
6.54175 13.69384 4.71210 -0.013345 -0.030833 -0.017551
0.79159 13.60249 3.34387 0.007857 0.009034 0.031159
6.50712 11.59701 0.70576 0.004593 0.005165 -0.010552
6.46895 5.79564 4.78998 0.002741 0.000816 -0.004844
0.75912 11.60221 2.09254 0.003823 0.006382 0.000156
0.72209 5.77944 3.40553 0.000308 0.000747 0.003770
2.65940 16.65209 5.64578 -0.004365 -0.035809 0.001434
6.49568 7.78311 6.11442 0.001976 -0.002864 0.002146
6.50642 9.70067 10.17608 0.001325 -0.004816 -0.004733
0.74900 7.78480 7.51178 0.001250 -0.004760 -0.003747
0.75793 9.75754 8.79935 -0.000142 -0.003310 0.009544
6.50792 13.59084 10.28648 0.012526 0.010180 -0.041187
0.74952 13.69035 8.91621 0.026185 -0.172361 0.075142
6.51139 11.74755 6.10017 0.001822 0.006600 0.001195
6.46866 5.77667 10.21721 0.001965 0.001701 -0.005483
0.75611 11.74901 7.51074 -0.002840 0.034997 0.030241
0.72132 5.79631 8.83236 0.002722 -0.001063 0.002739
2.66355 7.76536 0.68744 0.000151 -0.001825 0.000052
2.66982 9.74484 4.81607 0.000584 0.011435 -0.003370
4.58007 7.76372 2.09163 0.002184 -0.001412 -0.001536
4.58617 9.69397 3.44306 -0.000335 -0.005207 0.006323
2.72349 13.65399 4.69649 0.015940 0.007854 -0.001455
4.63889 13.59682 3.32868 -0.015496 0.009851 0.023542
2.67213 11.59498 0.71045 0.001450 0.004144 -0.002736
2.63876 5.79319 4.78953 0.002034 0.001455 -0.004845
4.59389 11.59690 2.08670 0.001985 -0.004522 -0.009984
4.55403 5.77576 3.40275 0.001745 0.003426 0.004091
2.66519 7.77981 6.11485 0.002373 -0.000837 0.001397
2.67010 9.70006 10.17839 -0.002222 -0.002038 -0.000912
4.58079 7.78479 7.51321 0.001641 -0.000636 -0.000213
4.58833 9.75510 8.80600 0.000004 0.005194 0.005705
2.66288 13.58750 10.29564 -0.024588 -0.007434 -0.019582
4.57416 13.65452 8.93286 -0.016815 -0.065672 0.027970
2.67599 11.73163 6.10941 -0.007029 0.035442 -0.003310
2.63591 5.77565 10.21796 0.003036 0.001574 -0.003833
4.59490 11.74081 7.50645 -0.000393 0.015323 0.015376
4.55241 5.79608 8.83376 0.000039 -0.000366 0.003554
4.63222 16.67149 8.02992 -0.139159 -0.015501 -0.063003
2.78659 15.02917 5.61679 0.000847 -0.038399 -0.031569
0.85438 14.92993 2.30721 0.005511 0.004216 0.006080
2.55425 4.49845 5.86942 -0.000134 0.001444 -0.000360
0.63725 4.47140 2.34137 -0.000705 0.000494 0.000410
2.76378 14.90613 0.49844 0.017775 0.009365 0.006225
0.86163 15.09040 8.04906 -0.494219 0.626788 -0.145540
2.55273 4.46823 0.44545 -0.000804 0.000031 -0.000972
0.63874 4.50455 7.74869 -0.000721 -0.001540 -0.000875
6.45602 15.08890 5.60316 0.001985 0.016323 0.019057
4.70264 14.90991 2.27812 0.007901 0.001335 0.013181
6.38576 4.50251 5.87182 -0.000915 0.000295 -0.001592
4.47031 4.46685 2.33957 -0.001087 0.002721 0.002273
6.60627 14.91902 0.48052 -0.000257 0.015764 0.008141
4.52980 15.04820 8.04815 0.021669 -0.003825 -0.002503
6.38626 4.46970 0.44536 -0.001254 0.001515 -0.001710
4.46966 4.50525 7.74914 -0.000324 -0.000596 0.000583
0.09033 15.02050 1.65373 -0.009943 -0.000595 -0.003651
7.14642 4.42009 6.52422 0.004084 -0.002714 0.000314
1.39589 4.38361 1.68933 0.004140 -0.001595 -0.003164
2.00159 15.02175 1.14963 -0.004530 0.001535 0.003796
0.12524 15.75601 8.00781 0.454222 -0.484453 0.074787
7.14386 4.38523 1.09942 0.004079 -0.001417 -0.000439
1.39974 4.42027 7.09725 0.003830 -0.002706 -0.001662
7.20161 15.72301 5.62231 0.000153 0.007113 -0.025109
3.92725 15.01352 1.63836 -0.009300 0.001549 0.004924
3.31414 4.41582 6.52240 0.005692 -0.001010 0.000647
5.22813 4.38075 1.68609 0.003457 -0.000029 0.000861
5.84015 15.02017 1.13384 -0.011613 0.015459 0.012157
3.31160 4.38137 1.09753 0.003142 -0.000982 0.001471
5.23076 4.42243 7.09744 0.004768 -0.003438 -0.001422
3.51154 18.37422 6.93844 0.009214 -0.008761 -0.001278
3.60987 17.33824 6.86050 -0.028485 -0.069964 0.052193
6.19080 17.02345 7.81554 0.103763 0.008371 0.012394
2.99958 17.22266 4.19356 0.002732 0.009899 0.021746
4.30478 17.24867 9.48186 0.017559 0.010611 0.012859
1.08715 16.98409 5.83001 -0.015533 0.011419 -0.046116
3.22408 20.09088 7.24277 0.142191 0.005961 -0.140190
4.43683 20.15216 6.13071 -0.109796 0.061840 0.110328
-----------------------------------------------------------------------------------
total drift: -0.036289 -0.055864 -0.026728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4086994143 eV
energy without entropy= -444.3896068712 energy(sigma->0) = -444.40233523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
2 0.724 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.927 0.151 1.787
7 0.725 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.790
17 0.705 0.926 0.166 1.797
18 0.725 0.919 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.784
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.152 1.791
37 0.704 0.918 0.166 1.788
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.486 2.069
43 1.236 2.974 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.244 2.937 0.009 4.190
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.143 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.959 2.263 0.008 3.229
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.82 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 779.843
User time (sec): 778.147
System time (sec): 1.696
Elapsed time (sec): 779.866
Maximum memory used (kb): 1568520.
Average memory used (kb): N/A
Minor page faults: 174051
Major page faults: 0
Voluntary context switches: 8072