iterations/neb0_image05_iter72_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 2024.09.20 00:18:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 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 0.098 0.384 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 9 2.35 30 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.191- 4 2.35 7 2.35 28 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.59 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 12 2.36 32 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.564- 40 2.36 20 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 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 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.606 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 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 0.565- 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 2.36 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 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.600 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.38
38 0.348 0.463 0.565- 40 2.36 20 2.36 23 2.38 26 2.38
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 2.36 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 0.607 0.659 0.737- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.346 0.593 0.514- 11 1.59 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.69
48 0.132 0.599 0.757- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.00 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 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 0.591 0.596 0.743- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.031 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.00
66 0.936 0.621 0.515- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.413 0.757 0.669- 79 0.95
74 0.488 0.686 0.612- 80 1.46 11 1.76 42 1.77
75 0.805 0.676 0.719- 42 1.59
76 0.351 0.680 0.382- 11 1.59
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.61
79 0.408 0.794 0.686- 73 0.95
80 0.617 0.711 0.531- 74 1.46
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)
0.848799890 0.307663530 0.063670020
0.849263770 0.385130490 0.444165850
0.098775870 0.307407330 0.192604530
0.098259340 0.383639230 0.318156480
0.854641940 0.539831250 0.436440320
0.101327240 0.536630250 0.307396430
0.850070480 0.459331260 0.063004960
0.845223710 0.229650860 0.442013110
0.098009500 0.458409560 0.190506200
0.095052730 0.228969930 0.314203290
0.331201130 0.655786540 0.516073980
0.849326530 0.307890250 0.565298650
0.849583740 0.384026180 0.937940780
0.099322070 0.308692270 0.693222600
0.099483300 0.386630820 0.813086590
0.852449350 0.538425740 0.947512070
0.106272180 0.541124350 0.826281970
0.850192980 0.463507280 0.564338540
0.845226450 0.228990970 0.942426720
0.098799020 0.465299300 0.693299620
0.095442400 0.229962090 0.815007540
0.348907900 0.307446070 0.063704960
0.349085490 0.385031150 0.442803790
0.598883030 0.307715400 0.192858100
0.600158610 0.383942570 0.318506500
0.352526190 0.536879660 0.430427120
0.606453890 0.537557430 0.309017060
0.351406620 0.457926850 0.068389630
0.345054070 0.229611960 0.441817470
0.603186930 0.458897750 0.191696920
0.595158250 0.229165640 0.314254100
0.348744060 0.307860220 0.564690510
0.349215690 0.383894260 0.938612100
0.598750860 0.308314150 0.692649560
0.599303840 0.385999240 0.813377820
0.353607490 0.536311660 0.952800840
0.599962690 0.539094560 0.824454050
0.348486910 0.462872320 0.565258260
0.345248910 0.228873440 0.942623200
0.599789160 0.464056700 0.691498440
0.595094550 0.229685230 0.814959520
0.606502880 0.658630700 0.736512110
0.345909770 0.593056950 0.514138840
0.110271730 0.589903910 0.213188750
0.334455160 0.178214740 0.540937170
0.084231090 0.177172860 0.216165650
0.364325860 0.589225450 0.047556470
0.131885270 0.599241930 0.756565460
0.334363360 0.177180820 0.040921530
0.084615120 0.178975010 0.714720710
0.851292650 0.593268410 0.527995340
0.612876470 0.590391150 0.214056030
0.834407380 0.178248090 0.541156660
0.584481240 0.177373280 0.216171200
0.859964500 0.590813300 0.043922540
0.590577520 0.595858170 0.742549730
0.834373440 0.177281420 0.040717050
0.584488510 0.178626870 0.714864670
0.011752300 0.593421540 0.152102480
0.933423840 0.175161610 0.601513850
0.183003490 0.173779640 0.155836920
0.263375950 0.593668360 0.106082850
0.030939570 0.619755890 0.732659650
0.933090440 0.173871130 0.101093990
0.183768710 0.175542970 0.654561910
0.935609540 0.621137530 0.514712790
0.513096930 0.593431200 0.153403020
0.433531420 0.174971230 0.601155610
0.683205850 0.174027610 0.155802500
0.761315260 0.593915760 0.105106980
0.433129900 0.173903290 0.101297350
0.683625750 0.175343920 0.654636800
0.413488900 0.757202150 0.669381200
0.487986260 0.685814580 0.611957420
0.804531280 0.676029170 0.718777870
0.351204350 0.680440870 0.381967210
0.536678390 0.685613300 0.859420010
0.138892310 0.671457650 0.562110340
0.408331310 0.793837160 0.686324320
0.617290050 0.710508990 0.531156100
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)
0.84879989 0.30766353 0.06367002
0.84926377 0.38513049 0.44416585
0.09877587 0.30740733 0.19260453
0.09825934 0.38363923 0.31815648
0.85464194 0.53983125 0.43644032
0.10132724 0.53663025 0.30739643
0.85007048 0.45933126 0.06300496
0.84522371 0.22965086 0.44201311
0.09800950 0.45840956 0.19050620
0.09505273 0.22896993 0.31420329
0.33120113 0.65578654 0.51607398
0.84932653 0.30789025 0.56529865
0.84958374 0.38402618 0.93794078
0.09932207 0.30869227 0.69322260
0.09948330 0.38663082 0.81308659
0.85244935 0.53842574 0.94751207
0.10627218 0.54112435 0.82628197
0.85019298 0.46350728 0.56433854
0.84522645 0.22899097 0.94242672
0.09879902 0.46529930 0.69329962
0.09544240 0.22996209 0.81500754
0.34890790 0.30744607 0.06370496
0.34908549 0.38503115 0.44280379
0.59888303 0.30771540 0.19285810
0.60015861 0.38394257 0.31850650
0.35252619 0.53687966 0.43042712
0.60645389 0.53755743 0.30901706
0.35140662 0.45792685 0.06838963
0.34505407 0.22961196 0.44181747
0.60318693 0.45889775 0.19169692
0.59515825 0.22916564 0.31425410
0.34874406 0.30786022 0.56469051
0.34921569 0.38389426 0.93861210
0.59875086 0.30831415 0.69264956
0.59930384 0.38599924 0.81337782
0.35360749 0.53631166 0.95280084
0.59996269 0.53909456 0.82445405
0.34848691 0.46287232 0.56525826
0.34524891 0.22887344 0.94262320
0.59978916 0.46405670 0.69149844
0.59509455 0.22968523 0.81495952
0.60650288 0.65863070 0.73651211
0.34590977 0.59305695 0.51413884
0.11027173 0.58990391 0.21318875
0.33445516 0.17821474 0.54093717
0.08423109 0.17717286 0.21616565
0.36432586 0.58922545 0.04755647
0.13188527 0.59924193 0.75656546
0.33436336 0.17718082 0.04092153
0.08461512 0.17897501 0.71472071
0.85129265 0.59326841 0.52799534
0.61287647 0.59039115 0.21405603
0.83440738 0.17824809 0.54115666
0.58448124 0.17737328 0.21617120
0.85996450 0.59081330 0.04392254
0.59057752 0.59585817 0.74254973
0.83437344 0.17728142 0.04071705
0.58448851 0.17862687 0.71486467
0.01175230 0.59342154 0.15210248
0.93342384 0.17516161 0.60151385
0.18300349 0.17377964 0.15583692
0.26337595 0.59366836 0.10608285
0.03093957 0.61975589 0.73265965
0.93309044 0.17387113 0.10109399
0.18376871 0.17554297 0.65456191
0.93560954 0.62113753 0.51471279
0.51309693 0.59343120 0.15340302
0.43353142 0.17497123 0.60115561
0.68320585 0.17402761 0.15580250
0.76131526 0.59391576 0.10510698
0.43312990 0.17390329 0.10129735
0.68362575 0.17534392 0.65463680
0.41348890 0.75720215 0.66938120
0.48798626 0.68581458 0.61195742
0.80453128 0.67602917 0.71877787
0.35120435 0.68044087 0.38196721
0.53667839 0.68561330 0.85942001
0.13889231 0.67145765 0.56211034
0.40833131 0.79383716 0.68632432
0.61729005 0.71050899 0.53115610
position of ions in cartesian coordinates (Angst):
6.50443844 7.79194809 0.69000856
6.50799320 9.75389182 4.81354080
0.75692937 7.78545952 2.08730537
0.75297115 9.71612387 3.44794449
6.54920665 13.67187420 4.72981722
0.77648077 13.59080504 3.33133503
6.51417510 11.63311536 0.68280113
6.47703381 5.81618361 4.79021100
0.75105660 11.60977220 2.06456522
0.72839858 5.79893824 3.40510275
2.53802738 16.60858107 5.59282790
6.50847413 7.79769005 6.12628845
6.51044516 9.72592384 10.16470810
0.76111495 7.81800217 7.51263355
0.76235048 9.79188947 8.81163078
6.53240461 13.63627798 10.26843466
0.81437434 13.70462351 8.95463254
6.51511383 11.73887807 6.11588349
6.47705481 5.79947110 10.21332340
0.75710677 11.78426313 7.51346824
0.73138466 5.82406588 8.83244861
2.67371613 7.78644066 0.69038721
2.67507702 9.75137591 4.79877980
4.58930055 7.79326176 2.09005337
4.59907544 9.72380632 3.45173775
2.70144345 13.59712165 4.66465061
4.64731680 13.61428698 3.34889822
2.69286407 11.59754699 0.74115620
2.64418384 5.81519842 4.78809079
4.62228176 11.62213620 2.07746936
4.56075719 5.80389483 3.40565339
2.67246061 7.79692950 6.11969788
2.67607475 9.72258281 10.17198337
4.58828772 7.80842583 7.50642337
4.59252526 9.77589395 8.81478691
2.70972956 13.58273636 10.32575043
4.59757409 13.65321665 8.93482290
2.67049004 11.72279695 6.12585073
2.64567692 5.79649452 10.21545270
4.59624431 11.75279280 7.49394838
4.56026905 5.81705407 8.83192821
4.64769222 16.68061283 7.98177323
2.65074116 15.01987893 5.57185629
0.84502329 14.94002441 2.31038191
2.56296334 4.51350215 5.86227675
0.64547127 4.48711529 2.34264335
2.79186550 14.92284159 0.51538183
1.01065001 15.17652097 8.19909660
2.56225986 4.48731688 0.44347726
0.64841413 4.53275690 7.74561416
6.52354071 15.02523441 5.72202278
4.69653368 14.95236434 2.31978085
6.39414719 4.51434678 5.86465543
4.47893819 4.49219116 2.34270350
6.58999396 14.96305580 0.47599999
4.52565459 15.09082319 8.04720449
6.39388711 4.48986470 0.44126126
4.47899390 4.52393983 7.74717429
0.09005905 15.02911261 1.64837412
7.15292023 4.43617797 6.51876199
1.40237404 4.40117792 1.68884522
2.01827624 15.03536362 1.14964743
0.23709302 15.69606162 7.94002312
7.15036535 4.40349501 1.09558185
1.40823800 4.44583637 7.09365760
7.16966947 15.73105331 5.57807633
3.93191308 15.02935726 1.66246841
3.32219462 4.43135637 6.51487965
5.23547475 4.40745806 1.68847220
5.83403497 15.04162932 1.13907167
3.31911774 4.40430950 1.09778572
5.23869248 4.44079519 7.09446921
3.16860679 19.17705309 7.25425810
3.73948751 17.36907722 6.63194167
6.16520365 17.12124997 7.78958266
2.69131405 17.23298156 4.13947797
4.11262017 17.36397956 9.31375810
1.06434566 17.00547074 6.09173590
3.12908366 20.10487868 7.43787510
4.73035538 17.99449278 5.75627676
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2342
Maximum index for augmentation-charges 4211 (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) : 0.2093102E+04 (-0.1161517E+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 = 23166.76332907
-Hartree energ DENC = -37340.24566073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37606977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01321639
eigenvalues EBANDS = -543.86544740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.10242720 eV
energy without entropy = 2093.11564360 energy(sigma->0) = 2093.10683267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233563E+04 (-0.2142287E+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 = 23166.76332907
-Hartree energ DENC = -37340.24566073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37606977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00430950
eigenvalues EBANDS = -2777.44576505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46036455 eV
energy without entropy = -140.46467405 energy(sigma->0) = -140.46180105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3221818E+03 (-0.3190045E+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 = 23166.76332907
-Hartree energ DENC = -37340.24566073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37606977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325177
eigenvalues EBANDS = -3099.62646415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64212138 eV
energy without entropy = -462.64537315 energy(sigma->0) = -462.64320530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1243705E+02 (-0.1237275E+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 = 23166.76332907
-Hartree energ DENC = -37340.24566073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37606977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356303
eigenvalues EBANDS = -3112.06382806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.07917403 eV
energy without entropy = -475.08273706 energy(sigma->0) = -475.08036171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4763086E+00 (-0.4758436E+00)
number of electron 325.9999976 magnetization
augmentation part 11.8417866 magnetization
Broyden mixing:
rms(total) = 0.42268E+01 rms(broyden)= 0.42227E+01
rms(prec ) = 0.43811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37340.24566073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37606977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357714
eigenvalues EBANDS = -3112.54015079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55548265 eV
energy without entropy = -475.55905979 energy(sigma->0) = -475.55667503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2941920E+02 (-0.1263625E+02)
number of electron 325.9999976 magnetization
augmentation part 9.5064878 magnetization
Broyden mixing:
rms(total) = 0.24920E+01 rms(broyden)= 0.24911E+01
rms(prec ) = 0.25184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37735.32080224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32530932
PAW double counting = 19931.41499926 -19261.99844638
entropy T*S EENTRO = 0.00410070
eigenvalues EBANDS = -2707.20664836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13628441 eV
energy without entropy = -446.14038512 energy(sigma->0) = -446.13765131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1509385E+00 (-0.1576953E+01)
number of electron 325.9999977 magnetization
augmentation part 8.9497195 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971 1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37804.59794377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21842297
PAW double counting = 28344.02146625 -27674.69441161
entropy T*S EENTRO = 0.00342363
eigenvalues EBANDS = -2643.88338363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28722289 eV
energy without entropy = -446.29064652 energy(sigma->0) = -446.28836410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4992651E+00 (-0.1817778E+00)
number of electron 325.9999977 magnetization
augmentation part 9.1666992 magnetization
Broyden mixing:
rms(total) = 0.45015E+00 rms(broyden)= 0.45011E+00
rms(prec ) = 0.46342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0400 1.0400 2.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37820.57084006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.18738734
PAW double counting = 31720.18639483 -31050.64491830
entropy T*S EENTRO = 0.00325409
eigenvalues EBANDS = -2629.59443897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78795781 eV
energy without entropy = -445.79121189 energy(sigma->0) = -445.78904250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4547265E-01 (-0.5177850E-01)
number of electron 325.9999977 magnetization
augmentation part 9.2242549 magnetization
Broyden mixing:
rms(total) = 0.85234E-01 rms(broyden)= 0.85204E-01
rms(prec ) = 0.90371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.4983 1.0953 1.0953 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37868.32195772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33410769
PAW double counting = 34777.11767267 -34107.78566740
entropy T*S EENTRO = 0.00328199
eigenvalues EBANDS = -2585.73512566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74248515 eV
energy without entropy = -445.74576715 energy(sigma->0) = -445.74357915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8975258E-02 (-0.1277794E-01)
number of electron 325.9999977 magnetization
augmentation part 9.1813534 magnetization
Broyden mixing:
rms(total) = 0.50056E-01 rms(broyden)= 0.50013E-01
rms(prec ) = 0.53541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.3880 1.7733 0.9991 1.0810 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37879.59129429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09217448
PAW double counting = 35161.22964708 -34491.84738532
entropy T*S EENTRO = 0.00327282
eigenvalues EBANDS = -2575.28307846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75146041 eV
energy without entropy = -445.75473323 energy(sigma->0) = -445.75255135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3999262E-02 (-0.1983529E-02)
number of electron 325.9999977 magnetization
augmentation part 9.1955789 magnetization
Broyden mixing:
rms(total) = 0.18007E-01 rms(broyden)= 0.17993E-01
rms(prec ) = 0.21472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.5477 1.9878 1.1509 0.9839 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37878.74502400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95803211
PAW double counting = 35004.07237038 -34334.56777673
entropy T*S EENTRO = 0.00325590
eigenvalues EBANDS = -2576.12152060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75545967 eV
energy without entropy = -445.75871557 energy(sigma->0) = -445.75654497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2359139E-02 (-0.5945060E-03)
number of electron 325.9999977 magnetization
augmentation part 9.1982467 magnetization
Broyden mixing:
rms(total) = 0.10986E-01 rms(broyden)= 0.10981E-01
rms(prec ) = 0.13917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.7764 2.4519 0.9524 1.1124 1.1124 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37881.88564382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13909943
PAW double counting = 35010.03052102 -34340.52410976
entropy T*S EENTRO = 0.00325429
eigenvalues EBANDS = -2573.16614326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75781881 eV
energy without entropy = -445.76107310 energy(sigma->0) = -445.75890358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2211130E-02 (-0.2963662E-03)
number of electron 325.9999977 magnetization
augmentation part 9.1922225 magnetization
Broyden mixing:
rms(total) = 0.65059E-02 rms(broyden)= 0.64996E-02
rms(prec ) = 0.86824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
2.6789 2.2767 1.1147 1.0305 1.1189 1.1189 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37883.99564148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23572458
PAW double counting = 34991.57331174 -34322.05945560
entropy T*S EENTRO = 0.00324971
eigenvalues EBANDS = -2571.16242216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76002994 eV
energy without entropy = -445.76327965 energy(sigma->0) = -445.76111318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8163025E-03 (-0.4635471E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1946694 magnetization
Broyden mixing:
rms(total) = 0.44531E-02 rms(broyden)= 0.44514E-02
rms(prec ) = 0.67917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.8085 2.2743 1.5400 1.1229 1.1229 1.0120 1.0120 0.9808 0.8139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37883.89824556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22782185
PAW double counting = 34986.09385106 -34316.58308088
entropy T*S EENTRO = 0.00324993
eigenvalues EBANDS = -2571.24964592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76084624 eV
energy without entropy = -445.76409617 energy(sigma->0) = -445.76192955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1966482E-02 (-0.3991713E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1941996 magnetization
Broyden mixing:
rms(total) = 0.28841E-02 rms(broyden)= 0.28824E-02
rms(prec ) = 0.45710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.3828 2.3880 2.3018 1.0179 1.0179 1.0781 1.0781 1.1085 0.8995 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.64164602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26012897
PAW double counting = 34975.41813610 -34305.91641749
entropy T*S EENTRO = 0.00324938
eigenvalues EBANDS = -2570.53146696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76281273 eV
energy without entropy = -445.76606211 energy(sigma->0) = -445.76389585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2151437E-02 (-0.3509727E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1950110 magnetization
Broyden mixing:
rms(total) = 0.25396E-02 rms(broyden)= 0.25384E-02
rms(prec ) = 0.32371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
3.8736 2.5860 2.3686 1.0094 1.0094 1.0555 1.0555 1.0498 1.0498 1.0255
0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.96948740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26755022
PAW double counting = 34965.24575402 -34295.74648803
entropy T*S EENTRO = 0.00324829
eigenvalues EBANDS = -2570.21074454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76496416 eV
energy without entropy = -445.76821245 energy(sigma->0) = -445.76604693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1106012E-02 (-0.2640744E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1967645 magnetization
Broyden mixing:
rms(total) = 0.19840E-02 rms(broyden)= 0.19825E-02
rms(prec ) = 0.23235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
4.2917 2.6018 2.3532 1.2619 1.2619 1.0425 1.0425 1.1184 0.9824 0.9824
0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.82249297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25991125
PAW double counting = 34968.94136233 -34299.43916833
entropy T*S EENTRO = 0.00324820
eigenvalues EBANDS = -2570.35413394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76607018 eV
energy without entropy = -445.76931838 energy(sigma->0) = -445.76715291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4667145E-03 (-0.9320025E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1962565 magnetization
Broyden mixing:
rms(total) = 0.16421E-02 rms(broyden)= 0.16409E-02
rms(prec ) = 0.18526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
5.0459 2.7339 2.2329 2.0184 1.0489 1.0489 1.0094 1.0094 1.0523 1.0523
1.0672 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.75786453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26195962
PAW double counting = 34978.15639563 -34308.65364205
entropy T*S EENTRO = 0.00324812
eigenvalues EBANDS = -2570.42183697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76653689 eV
energy without entropy = -445.76978501 energy(sigma->0) = -445.76761960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2404285E-03 (-0.3441073E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1960411 magnetization
Broyden mixing:
rms(total) = 0.88807E-03 rms(broyden)= 0.88770E-03
rms(prec ) = 0.10348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
6.2214 3.0033 2.3844 2.3844 1.0978 1.0978 1.0376 1.0376 0.9376 0.9376
0.9935 0.9935 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.64106965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25970296
PAW double counting = 34980.95606733 -34311.45328945
entropy T*S EENTRO = 0.00324837
eigenvalues EBANDS = -2570.53664015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76677732 eV
energy without entropy = -445.77002569 energy(sigma->0) = -445.76786011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1312222E-03 (-0.3723215E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1958958 magnetization
Broyden mixing:
rms(total) = 0.68670E-03 rms(broyden)= 0.68583E-03
rms(prec ) = 0.76224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
6.4234 3.0250 2.3683 2.3683 1.0187 1.0187 1.0010 1.0010 1.1081 1.1081
0.9927 0.9927 0.9638 0.9244 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.50948429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25783499
PAW double counting = 34982.97559443 -34313.47263387
entropy T*S EENTRO = 0.00324856
eigenvalues EBANDS = -2570.66667164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76690854 eV
energy without entropy = -445.77015710 energy(sigma->0) = -445.76799140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3594917E-04 (-0.6412382E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1957113 magnetization
Broyden mixing:
rms(total) = 0.48640E-03 rms(broyden)= 0.48624E-03
rms(prec ) = 0.54800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
6.8535 3.0709 2.3928 2.3928 1.0643 1.0643 1.3373 1.3373 1.0117 1.0117
0.9070 0.9070 0.9216 0.9216 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.46259987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25805247
PAW double counting = 34982.64303037 -34313.14021381
entropy T*S EENTRO = 0.00324856
eigenvalues EBANDS = -2570.71366549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76694449 eV
energy without entropy = -445.77019305 energy(sigma->0) = -445.76802735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3746560E-04 (-0.6322712E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1957137 magnetization
Broyden mixing:
rms(total) = 0.35507E-03 rms(broyden)= 0.35488E-03
rms(prec ) = 0.40454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
7.1723 3.0612 2.4165 2.4165 0.9944 0.9944 1.4388 1.0092 1.0092 1.2250
1.2250 1.0571 1.0571 0.9654 0.9654 0.8249 0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.39110875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25725795
PAW double counting = 34981.19140540 -34311.68805131
entropy T*S EENTRO = 0.00324853
eigenvalues EBANDS = -2570.78493706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76698196 eV
energy without entropy = -445.77023049 energy(sigma->0) = -445.76806480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2748608E-04 (-0.1583187E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1957047 magnetization
Broyden mixing:
rms(total) = 0.25368E-03 rms(broyden)= 0.25364E-03
rms(prec ) = 0.29163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
7.5178 3.5278 2.6393 2.3333 2.3333 1.0489 1.0489 1.2045 1.2045 1.0127
1.0127 0.9423 0.9423 1.0650 0.9887 0.9887 0.8209 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.33310165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25720296
PAW double counting = 34979.88616858 -34310.38303103
entropy T*S EENTRO = 0.00324852
eigenvalues EBANDS = -2570.84270009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76700944 eV
energy without entropy = -445.77025796 energy(sigma->0) = -445.76809228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2388938E-04 (-0.2620508E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1957467 magnetization
Broyden mixing:
rms(total) = 0.12118E-03 rms(broyden)= 0.12101E-03
rms(prec ) = 0.14092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
7.6753 3.7193 2.7989 2.3477 2.3477 1.0450 1.0450 1.1967 1.1967 0.9717
0.9717 0.9808 0.9808 1.0264 1.0264 1.0301 0.8647 0.8647 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.25226793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25640351
PAW double counting = 34978.97297215 -34309.47004444
entropy T*S EENTRO = 0.00324849
eigenvalues EBANDS = -2570.92254839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76703333 eV
energy without entropy = -445.77028182 energy(sigma->0) = -445.76811616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7719438E-05 (-0.1492996E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1957467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76332907
-Hartree energ DENC = -37884.22557063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25635938
PAW double counting = 34979.08163246 -34309.57864301
entropy T*S EENTRO = 0.00324847
eigenvalues EBANDS = -2570.94927101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76704105 eV
energy without entropy = -445.77028953 energy(sigma->0) = -445.76812388
--------------------------------------------------------------------------------------------------------
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 -89.2894 2 -89.3325 3 -89.2825 4 -89.3131 5 -89.6108
6 -89.5717 7 -89.2127 8 -89.6441 9 -89.2019 10 -89.6371
11 -91.3397 12 -89.2543 13 -89.3049 14 -89.2675 15 -89.3476
16 -89.5938 17 -89.5698 18 -89.3266 19 -89.6398 20 -89.3333
21 -89.6461 22 -89.2825 23 -89.3596 24 -89.2842 25 -89.3063
26 -89.7928 27 -89.5553 28 -89.1754 29 -89.6438 30 -89.1944
31 -89.6380 32 -89.2646 33 -89.3075 34 -89.2687 35 -89.3568
36 -89.5275 37 -89.8436 38 -89.3664 39 -89.6335 40 -89.3905
41 -89.6470 42 -91.2579 43 -76.8847 44 -76.4882 45 -76.4552
46 -76.4585 47 -76.4478 48 -76.3618 49 -76.4583 50 -76.4568
51 -76.4286 52 -76.4242 53 -76.4504 54 -76.4600 55 -76.4940
56 -76.8911 57 -76.4632 58 -76.4534 59 -39.7422 60 -39.7730
61 -39.8028 62 -39.7148 63 -40.4716 64 -39.8052 65 -39.7731
66 -40.5908 67 -39.6147 68 -39.7813 69 -39.8056 70 -39.7139
71 -39.8025 72 -39.7700 73 -39.8254 74 -70.9286 75 -81.5430
76 -81.3152 77 -81.2463 78 -81.7241 79 -79.3719 80 -81.7361
E-fermi : -0.0707 XC(G=0): -5.5323 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1650 2.00000
2 -25.9795 2.00000
3 -25.7989 2.00000
4 -25.3785 2.00000
5 -25.3070 2.00000
6 -23.7711 2.00000
7 -21.2544 2.00000
8 -21.1907 2.00000
9 -21.1474 2.00000
10 -21.0070 2.00000
11 -20.9077 2.00000
12 -20.7557 2.00000
13 -20.6879 2.00000
14 -20.6694 2.00000
15 -20.6646 2.00000
16 -20.6621 2.00000
17 -20.6609 2.00000
18 -20.6586 2.00000
19 -20.6537 2.00000
20 -20.2237 2.00000
21 -20.1623 2.00000
22 -20.1282 2.00000
23 -16.3953 2.00000
24 -11.8821 2.00000
25 -11.2644 2.00000
26 -11.0571 2.00000
27 -10.8131 2.00000
28 -10.7538 2.00000
29 -10.6108 2.00000
30 -10.3462 2.00000
31 -10.2999 2.00000
32 -10.1983 2.00000
33 -10.0742 2.00000
34 -9.8884 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
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 29365.39316-34751.30383 28552.60827 58.72677 -16.90778 -80.88857
Hartree 33757.42482-28486.83270 32613.54141 2.95686 25.19804 -6.74372
E(xc) -1329.04811 -1330.18322 -1327.96828 0.23944 -0.09395 -0.25712
Local -67377.49920 58976.03795-65402.83280 -55.27079 -19.72806 66.84156
n-local 904.49819 905.54153 904.45858 1.53756 -2.97265 -0.65948
augment -25.35122 -20.19067 -22.19928 -1.00011 1.06832 3.01443
Kinetic 4561.42860 4544.61502 4517.85978 -7.22873 12.86068 18.32502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4028893 -17.7592765 -19.9756687 -0.0390021 -0.5754114 -0.3678885
in kB 1.0686610 -13.5282566 -15.2166094 -0.0297101 -0.4383238 -0.2802417
external PRESSURE = -9.2254017 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)
-----------------------------------------------------------------------------------
6.50444 7.79195 0.69001 -0.004254 -0.000032 -0.003033
6.50799 9.75389 4.81354 0.015017 0.005573 0.036399
0.75693 7.78546 2.08731 -0.003866 0.007939 0.004813
0.75297 9.71612 3.44794 0.001298 -0.012537 -0.033318
6.54921 13.67187 4.72982 -0.014611 0.032653 0.021297
0.77648 13.59081 3.33134 -0.037451 0.001691 -0.059768
6.51418 11.63312 0.68280 -0.014855 -0.060687 0.032271
6.47703 5.81618 4.79021 -0.000893 -0.003135 0.010178
0.75106 11.60977 2.06457 0.031070 -0.027129 0.018389
0.72840 5.79894 3.40510 -0.001866 0.004450 -0.009555
2.53803 16.60858 5.59283 0.063109 0.384765 -0.247845
6.50847 7.79769 6.12629 -0.003905 -0.002196 -0.023340
6.51045 9.72592 10.16471 -0.011590 -0.028973 0.027613
0.76111 7.81800 7.51263 -0.000896 -0.015764 0.006189
0.76235 9.79189 8.81163 0.012575 -0.020955 -0.022987
6.53240 13.63628 10.26843 0.048942 0.001929 0.005230
0.81437 13.70462 8.95463 -0.046788 -0.053791 0.009015
6.51511 11.73888 6.11588 0.015013 -0.004496 -0.008824
6.47705 5.79947 10.21332 0.001980 0.015870 0.014341
0.75711 11.78426 7.51347 0.008073 -0.009809 0.018411
0.73138 5.82407 8.83245 0.000486 -0.007496 0.001774
2.67372 7.78644 0.69039 0.002612 0.011957 -0.002675
2.67508 9.75138 4.79878 -0.000846 0.044118 0.037236
4.58930 7.79326 2.09005 0.006827 -0.004609 -0.005238
4.59908 9.72381 3.45174 0.005638 -0.024503 -0.034431
2.70144 13.59712 4.66465 -0.019942 0.147282 0.082462
4.64732 13.61429 3.34890 -0.004551 0.014974 -0.024643
2.69286 11.59755 0.74116 -0.003500 -0.000215 -0.042289
2.64418 5.81520 4.78809 0.005698 -0.011816 0.002724
4.62228 11.62214 2.07747 -0.023681 -0.005867 0.056555
4.56076 5.80389 3.40565 0.006012 0.007247 -0.006642
2.67246 7.79693 6.11970 0.006201 0.011602 -0.021051
2.67607 9.72258 10.17198 0.012620 -0.008667 0.043739
4.58829 7.80843 7.50642 0.006907 -0.008072 0.020164
4.59253 9.77589 8.81479 -0.012867 -0.021994 -0.028809
2.70973 13.58274 10.32575 -0.024295 0.027880 -0.008810
4.59757 13.65322 8.93482 -0.049005 0.164747 -0.063626
2.67049 11.72280 6.12585 -0.009391 0.023935 -0.029785
2.64568 5.79649 10.21545 0.006187 0.006031 0.013632
4.59624 11.75279 7.49395 -0.003347 -0.000076 0.010637
4.56027 5.81705 8.83193 0.008329 -0.000298 -0.009280
4.64769 16.68061 7.98177 -0.050109 0.294172 -0.032294
2.65074 15.01988 5.57186 0.069708 -0.451950 -0.060249
0.84502 14.94002 2.31038 0.050450 -0.037893 0.055515
2.56296 4.51350 5.86228 -0.011926 -0.005633 -0.007031
0.64547 4.48712 2.34264 -0.011360 0.003006 0.007894
2.79187 14.92284 0.51538 0.057229 -0.036017 -0.062933
1.01065 15.17652 8.19910 0.301827 -0.153123 0.061190
2.56226 4.48732 0.44348 -0.010534 0.000287 -0.010188
0.64841 4.53276 7.74561 -0.013371 0.003168 0.008504
6.52354 15.02523 5.72202 -0.260437 -0.336061 0.007971
4.69653 14.95236 2.31978 0.069717 -0.036093 0.054882
6.39415 4.51435 5.86466 -0.009756 0.001920 -0.009342
4.47894 4.49219 2.34270 -0.010073 0.010061 0.009266
6.58999 14.96306 0.47600 0.054636 -0.005730 -0.047314
4.52565 15.09082 8.04720 -0.106739 -0.481572 0.187969
6.39389 4.48986 0.44126 -0.008350 0.013532 -0.012641
4.47899 4.52394 7.74717 -0.011518 0.005079 0.009704
0.09006 15.02911 1.64837 -0.049665 0.013786 -0.003194
7.15292 4.43618 6.51876 0.012251 0.004467 0.006403
1.40237 4.40118 1.68885 0.011187 0.009307 -0.002332
2.01828 15.03536 1.14965 -0.036317 -0.008627 0.039576
0.23709 15.69606 7.94002 -0.327640 0.191987 -0.104965
7.15037 4.40350 1.09558 0.011575 0.010223 0.001804
1.40824 4.44584 7.09366 0.013278 0.009277 -0.003191
7.16967 15.73105 5.57808 0.215168 0.295784 -0.079299
3.93191 15.02936 1.66247 -0.040831 0.004050 -0.001567
3.32219 4.43136 6.51488 0.013242 0.007199 0.010193
5.23547 4.40746 1.68847 0.010692 0.006431 -0.004588
5.83403 15.04163 1.13907 -0.053732 0.008843 0.043775
3.31912 4.40431 1.09779 0.009811 0.005675 0.003544
5.23869 4.44080 7.09447 0.013198 0.005901 -0.003171
3.16861 19.17705 7.25426 0.042176 -0.161593 -0.051887
3.73949 17.36908 6.63194 0.050084 0.110992 -0.014715
6.16520 17.12125 7.78958 0.184964 0.009916 0.136452
2.69131 17.23298 4.13948 0.021676 0.017347 0.081363
4.11262 17.36398 9.31376 -0.016785 -0.068493 0.008149
1.06435 17.00547 6.09174 0.065024 0.093300 -0.005926
3.12908 20.10488 7.43788 -0.054038 0.107503 0.037643
4.73036 17.99449 5.75628 -0.166909 -0.041951 -0.042094
-----------------------------------------------------------------------------------
total drift: 0.038393 0.000484 -0.001173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7670410515 eV
energy without entropy= -445.7702895258 energy(sigma->0) = -445.76812388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.931 0.062 1.715
3 0.723 0.927 0.057 1.708
4 0.722 0.935 0.063 1.719
5 0.705 0.924 0.154 1.783
6 0.708 0.933 0.149 1.790
7 0.724 0.946 0.060 1.729
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.960 0.491 2.080
12 0.724 0.930 0.058 1.712
13 0.722 0.936 0.063 1.721
14 0.724 0.928 0.057 1.709
15 0.722 0.928 0.061 1.711
16 0.708 0.930 0.150 1.788
17 0.706 0.926 0.159 1.791
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.712
24 0.723 0.926 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.708 0.912 0.149 1.769
27 0.708 0.929 0.150 1.787
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.729
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.063 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.928 0.061 1.712
36 0.708 0.935 0.150 1.792
37 0.706 0.907 0.148 1.761
38 0.722 0.928 0.057 1.707
39 0.706 0.917 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.769
42 0.628 0.962 0.496 2.086
43 1.237 2.976 0.005 4.218
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.246 2.943 0.010 4.199
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.940 0.010 4.196
52 1.247 2.932 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
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 0.153 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.159
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.007 0.001 0.151
74 0.988 2.059 0.019 3.066
75 1.473 3.755 0.006 5.234
76 1.475 3.748 0.006 5.229
77 1.475 3.747 0.006 5.228
78 1.473 3.753 0.005 5.232
79 1.472 3.747 0.008 5.227
80 1.494 3.633 0.009 5.136
--------------------------------------------------
tot 61.80 110.56 5.01 177.37
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 709.103
User time (sec): 707.464
System time (sec): 1.640
Elapsed time (sec): 709.170
Maximum memory used (kb): 1572384.
Average memory used (kb): N/A
Minor page faults: 167656
Major page faults: 0
Voluntary context switches: 7710