./iterations/neb0_image05_iter64_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 22:30:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.67 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 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 1.58 78 1.60 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 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 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.34 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 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 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.353 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.36 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 0.692- 38 2.36 18 2.37 35 2.37 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 0.736- 77 1.59 75 1.59 56 1.61 74 1.76
43 0.346 0.592 0.516- 11 1.61 26 1.68
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 0.047- 62 1.01 36 1.69
48 0.134 0.599 0.757- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.98 5 1.67
52 0.613 0.591 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 0.595 0.741- 42 1.61 37 1.68
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 0.732- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 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 0.415 0.757 0.668- 79 0.96
74 0.487 0.686 0.613- 80 1.46 42 1.76 11 1.76
75 0.804 0.677 0.717- 42 1.59
76 0.348 0.680 0.383- 11 1.58
77 0.538 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.60
79 0.410 0.794 0.686- 73 0.96
80 0.616 0.711 0.534- 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)
0.848820030 0.307575290 0.063468630
0.849314720 0.385190970 0.444304670
0.098770600 0.307377710 0.192723630
0.098512660 0.383631270 0.318088420
0.854967950 0.539975500 0.436682010
0.101258850 0.536806650 0.307354770
0.850083280 0.459423310 0.063074400
0.845177040 0.229634210 0.441999640
0.098108940 0.458528950 0.191072030
0.095054750 0.228922040 0.314206230
0.330998610 0.655800990 0.516155880
0.849282890 0.307905030 0.565135540
0.849607790 0.384078020 0.938258670
0.099392270 0.308786240 0.693533700
0.099538020 0.386849930 0.812667020
0.852003880 0.538531810 0.946838650
0.105835090 0.541298060 0.826453270
0.850327140 0.463511120 0.563993170
0.845137220 0.228903450 0.942440390
0.098951340 0.465394300 0.693209110
0.095373700 0.229905240 0.814996400
0.348778760 0.307429260 0.063477810
0.348909570 0.385180950 0.443442540
0.598794130 0.307649420 0.192949480
0.599801960 0.383976120 0.318432300
0.352936760 0.536923690 0.430692350
0.607269230 0.537650000 0.308703840
0.351250940 0.457964660 0.068252050
0.345031830 0.229618970 0.441862880
0.603041350 0.458916430 0.191811960
0.595080650 0.229088570 0.314322100
0.348701920 0.307953310 0.564443820
0.349193350 0.383916850 0.938785220
0.598649750 0.308329620 0.692887410
0.599254960 0.386133800 0.812994390
0.353395090 0.536296380 0.952598170
0.599174580 0.539209600 0.824105440
0.348440690 0.462669020 0.565054580
0.345169360 0.228843000 0.942594480
0.599657090 0.464202380 0.691745960
0.595020430 0.229659550 0.814913850
0.606828680 0.658817980 0.736286520
0.346115480 0.592207150 0.515677110
0.110472700 0.590016550 0.213235590
0.334493580 0.178167310 0.540829460
0.084225000 0.177104180 0.216199100
0.363949330 0.589201590 0.047103920
0.133881680 0.599372650 0.757000040
0.334370030 0.177149330 0.040890980
0.084626220 0.178889700 0.714757680
0.850778750 0.593139430 0.528365320
0.612814100 0.590575910 0.213996830
0.834393940 0.178223950 0.541101250
0.584474580 0.177312330 0.216189810
0.860166390 0.590658630 0.043843690
0.590773580 0.595285850 0.741487640
0.834344780 0.177191410 0.040732250
0.584486820 0.178569770 0.714918650
0.011927070 0.593282660 0.151771650
0.933343810 0.175137050 0.601531740
0.182941270 0.173734970 0.155792000
0.263159770 0.593711510 0.106141920
0.031235470 0.619890000 0.732354370
0.933069900 0.173832540 0.101156040
0.183705570 0.175495600 0.654498390
0.937260180 0.621168910 0.515280490
0.512991470 0.593402190 0.152920800
0.433454440 0.174914010 0.601165010
0.683183280 0.173992870 0.155756650
0.761312280 0.593913190 0.105259290
0.433079700 0.173865990 0.101334540
0.683541870 0.175312920 0.654587610
0.414927090 0.756577420 0.668238910
0.486757320 0.685634750 0.612939130
0.804273570 0.676820780 0.717202260
0.348150650 0.680387920 0.382836180
0.537786410 0.685701660 0.859414830
0.138770550 0.671254230 0.561542980
0.409782370 0.793802050 0.685593800
0.616123680 0.711075670 0.533590040
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)
0.84882003 0.30757529 0.06346863
0.84931472 0.38519097 0.44430467
0.09877060 0.30737771 0.19272363
0.09851266 0.38363127 0.31808842
0.85496795 0.53997550 0.43668201
0.10125885 0.53680665 0.30735477
0.85008328 0.45942331 0.06307440
0.84517704 0.22963421 0.44199964
0.09810894 0.45852895 0.19107203
0.09505475 0.22892204 0.31420623
0.33099861 0.65580099 0.51615588
0.84928289 0.30790503 0.56513554
0.84960779 0.38407802 0.93825867
0.09939227 0.30878624 0.69353370
0.09953802 0.38684993 0.81266702
0.85200388 0.53853181 0.94683865
0.10583509 0.54129806 0.82645327
0.85032714 0.46351112 0.56399317
0.84513722 0.22890345 0.94244039
0.09895134 0.46539430 0.69320911
0.09537370 0.22990524 0.81499640
0.34877876 0.30742926 0.06347781
0.34890957 0.38518095 0.44344254
0.59879413 0.30764942 0.19294948
0.59980196 0.38397612 0.31843230
0.35293676 0.53692369 0.43069235
0.60726923 0.53765000 0.30870384
0.35125094 0.45796466 0.06825205
0.34503183 0.22961897 0.44186288
0.60304135 0.45891643 0.19181196
0.59508065 0.22908857 0.31432210
0.34870192 0.30795331 0.56444382
0.34919335 0.38391685 0.93878522
0.59864975 0.30832962 0.69288741
0.59925496 0.38613380 0.81299439
0.35339509 0.53629638 0.95259817
0.59917458 0.53920960 0.82410544
0.34844069 0.46266902 0.56505458
0.34516936 0.22884300 0.94259448
0.59965709 0.46420238 0.69174596
0.59502043 0.22965955 0.81491385
0.60682868 0.65881798 0.73628652
0.34611548 0.59220715 0.51567711
0.11047270 0.59001655 0.21323559
0.33449358 0.17816731 0.54082946
0.08422500 0.17710418 0.21619910
0.36394933 0.58920159 0.04710392
0.13388168 0.59937265 0.75700004
0.33437003 0.17714933 0.04089098
0.08462622 0.17888970 0.71475768
0.85077875 0.59313943 0.52836532
0.61281410 0.59057591 0.21399683
0.83439394 0.17822395 0.54110125
0.58447458 0.17731233 0.21618981
0.86016639 0.59065863 0.04384369
0.59077358 0.59528585 0.74148764
0.83434478 0.17719141 0.04073225
0.58448682 0.17856977 0.71491865
0.01192707 0.59328266 0.15177165
0.93334381 0.17513705 0.60153174
0.18294127 0.17373497 0.15579200
0.26315977 0.59371151 0.10614192
0.03123547 0.61989000 0.73235437
0.93306990 0.17383254 0.10115604
0.18370557 0.17549560 0.65449839
0.93726018 0.62116891 0.51528049
0.51299147 0.59340219 0.15292080
0.43345444 0.17491401 0.60116501
0.68318328 0.17399287 0.15575665
0.76131228 0.59391319 0.10525929
0.43307970 0.17386599 0.10133454
0.68354187 0.17531292 0.65458761
0.41492709 0.75657742 0.66823891
0.48675732 0.68563475 0.61293913
0.80427357 0.67682078 0.71720226
0.34815065 0.68038792 0.38283618
0.53778641 0.68570166 0.85941483
0.13877055 0.67125423 0.56154298
0.40978237 0.79380205 0.68559380
0.61612368 0.71107567 0.53359004
position of ions in cartesian coordinates (Angst):
6.50459277 7.78971331 0.68782605
6.50838363 9.75542354 4.81504523
0.75688898 7.78470936 2.08859609
0.75491236 9.71592227 3.44720691
6.55170490 13.67552751 4.73243648
0.77595669 13.59527258 3.33088355
6.51427318 11.63544663 0.68355367
6.47667618 5.81576193 4.79006502
0.75181862 11.61279589 2.07069727
0.72841405 5.79772537 3.40513461
2.53647545 16.60894703 5.59371547
6.50813971 7.79806437 6.12452078
6.51062946 9.72723675 10.16815315
0.76165290 7.82038207 7.51600503
0.76276980 9.79743870 8.80708379
6.52899093 13.63896433 10.26113663
0.81102488 13.70902293 8.95648896
6.51614191 11.73897533 6.11214062
6.47637103 5.79725456 10.21347154
0.75827401 11.78666912 7.51248736
0.73085820 5.82262609 8.83232789
2.67272652 7.78601492 0.68792553
2.67372893 9.75516978 4.80570210
4.58861930 7.79159074 2.09104368
4.59634240 9.72465601 3.45093363
2.70458969 13.59823676 4.66752498
4.65356484 13.61663143 3.34550378
2.69167108 11.59850457 0.73966521
2.64401342 5.81537596 4.78858291
4.62116617 11.62260929 2.07871608
4.56016253 5.80194294 3.40639032
2.67213768 7.79928712 6.11702443
2.67590356 9.72315493 10.17385951
4.58751290 7.80881762 7.50900101
4.59215068 9.77930185 8.81063158
2.70810191 13.58234938 10.32355404
4.59153472 13.65613017 8.93104492
2.67013585 11.71764813 6.12364340
2.64506732 5.79572359 10.21514145
4.59523225 11.75648232 7.49663082
4.55970106 5.81640370 8.83143327
4.65018886 16.68535593 7.97932845
2.65231753 14.99835672 5.58852692
0.84656335 14.94287715 2.31088953
2.56325775 4.51230093 5.86110947
0.64542460 4.48537588 2.34300586
2.78898011 14.92223731 0.51047743
1.02594870 15.17983161 8.20380625
2.56231098 4.48651936 0.44314618
0.64849919 4.53059632 7.74601482
6.51960264 15.02196783 5.72603235
4.69605573 14.95704361 2.31913929
6.39404420 4.51373540 5.86405493
4.47888715 4.49064753 2.34290518
6.59154106 14.95913860 0.47514547
4.52715702 15.07632849 8.03569434
6.39366748 4.48758509 0.44142598
4.47898095 4.52249371 7.74775929
0.09139833 15.02559530 1.64478883
7.15230695 4.43555596 6.51895586
1.40189725 4.40004660 1.68835841
2.01661963 15.03645644 1.15028758
0.23936053 15.69945812 7.93671472
7.15020795 4.40251767 1.09625431
1.40775415 4.44463666 7.09296922
7.18231849 15.73184805 5.58422864
3.93110493 15.02862254 1.65724247
3.32160472 4.42990720 6.51498152
5.23530179 4.40657822 1.68797531
5.83401213 15.04156423 1.14072229
3.31873305 4.40336484 1.09818876
5.23804970 4.44001007 7.09393612
3.17962778 19.16123105 7.24187881
3.73007002 17.36452281 6.64258072
6.16322879 17.14129844 7.77250736
2.66791325 17.23164054 4.14889522
4.12111104 17.36621738 9.31370196
1.06341260 17.00031888 6.08558728
3.14020328 20.10398948 7.42995826
4.72141737 18.00884463 5.78265400
--------------------------------------------------------------------------------------------------------
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 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092155E+04 (-0.1161355E+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 = 23152.64809429
-Hartree energ DENC = -37328.65106862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29651175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01571635
eigenvalues EBANDS = -542.20976681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.15540714 eV
energy without entropy = 2092.17112349 energy(sigma->0) = 2092.16064593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233162E+04 (-0.2143571E+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 = 23152.64809429
-Hartree energ DENC = -37328.65106862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29651175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00505883
eigenvalues EBANDS = -2775.39225630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.00630717 eV
energy without entropy = -141.01136600 energy(sigma->0) = -141.00799345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3213741E+03 (-0.3181742E+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 = 23152.64809429
-Hartree energ DENC = -37328.65106862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29651175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00316778
eigenvalues EBANDS = -3096.76443529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.38037721 eV
energy without entropy = -462.38354499 energy(sigma->0) = -462.38143313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1254812E+02 (-0.1248072E+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 = 23152.64809429
-Hartree energ DENC = -37328.65106862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29651175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346684
eigenvalues EBANDS = -3109.31285494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.92849780 eV
energy without entropy = -474.93196464 energy(sigma->0) = -474.92965342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4834791E+00 (-0.4830005E+00)
number of electron 326.0000069 magnetization
augmentation part 11.8225763 magnetization
Broyden mixing:
rms(total) = 0.42184E+01 rms(broyden)= 0.42143E+01
rms(prec ) = 0.43724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37328.65106862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29651175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347068
eigenvalues EBANDS = -3109.79633792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.41197694 eV
energy without entropy = -475.41544762 energy(sigma->0) = -475.41313383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2927627E+02 (-0.1261180E+02)
number of electron 326.0000054 magnetization
augmentation part 9.4893050 magnetization
Broyden mixing:
rms(total) = 0.24896E+01 rms(broyden)= 0.24887E+01
rms(prec ) = 0.25162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37722.85710129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17361417
PAW double counting = 19918.13090098 -19248.68065280
entropy T*S EENTRO = 0.00389874
eigenvalues EBANDS = -2705.43633755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13570926 eV
energy without entropy = -446.13960800 energy(sigma->0) = -446.13700884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1330299E+00 (-0.1558307E+01)
number of electron 326.0000052 magnetization
augmentation part 8.9312176 magnetization
Broyden mixing:
rms(total) = 0.10514E+01 rms(broyden)= 0.10512E+01
rms(prec ) = 0.10764E+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 = 23152.64809429
-Hartree energ DENC = -37791.63348981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02237393
PAW double counting = 28305.97798375 -27636.59984002
entropy T*S EENTRO = 0.00332204
eigenvalues EBANDS = -2642.56905753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26873916 eV
energy without entropy = -446.27206119 energy(sigma->0) = -446.26984650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4992118E+00 (-0.1826911E+00)
number of electron 326.0000053 magnetization
augmentation part 9.1531315 magnetization
Broyden mixing:
rms(total) = 0.44874E+00 rms(broyden)= 0.44870E+00
rms(prec ) = 0.46208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
1.0393 1.0393 2.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37807.57320719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98380309
PAW double counting = 31680.73923766 -31011.12611331
entropy T*S EENTRO = 0.00317971
eigenvalues EBANDS = -2628.32639581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76952736 eV
energy without entropy = -445.77270707 energy(sigma->0) = -445.77058726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4706557E-01 (-0.5159405E-01)
number of electron 326.0000053 magnetization
augmentation part 9.2102330 magnetization
Broyden mixing:
rms(total) = 0.84421E-01 rms(broyden)= 0.84392E-01
rms(prec ) = 0.89597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.5040 1.0961 1.0961 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37855.64795460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14194533
PAW double counting = 34737.05176405 -34067.65464870
entropy T*S EENTRO = 0.00320300
eigenvalues EBANDS = -2584.14673937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72246179 eV
energy without entropy = -445.72566480 energy(sigma->0) = -445.72352946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9397605E-02 (-0.1310526E-01)
number of electron 326.0000052 magnetization
augmentation part 9.1670642 magnetization
Broyden mixing:
rms(total) = 0.50535E-01 rms(broyden)= 0.50492E-01
rms(prec ) = 0.54017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.3870 1.7735 0.9968 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37867.09086952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90604732
PAW double counting = 35120.12087723 -34450.67698493
entropy T*S EENTRO = 0.00319490
eigenvalues EBANDS = -2573.52409290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73185940 eV
energy without entropy = -445.73505429 energy(sigma->0) = -445.73292436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3810380E-02 (-0.1999527E-02)
number of electron 326.0000052 magnetization
augmentation part 9.1819435 magnetization
Broyden mixing:
rms(total) = 0.17966E-01 rms(broyden)= 0.17952E-01
rms(prec ) = 0.21436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.5537 1.9890 1.1605 0.9860 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37866.19945521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76471691
PAW double counting = 34957.94612845 -34288.38271605
entropy T*S EENTRO = 0.00318103
eigenvalues EBANDS = -2574.39749339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73566978 eV
energy without entropy = -445.73885080 energy(sigma->0) = -445.73673012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2478345E-02 (-0.6152437E-03)
number of electron 326.0000053 magnetization
augmentation part 9.1845096 magnetization
Broyden mixing:
rms(total) = 0.10881E-01 rms(broyden)= 0.10877E-01
rms(prec ) = 0.13789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.7678 2.4420 0.9402 1.1079 1.1079 1.0540 1.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37869.43446104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94802990
PAW double counting = 34963.23763572 -34293.67424561
entropy T*S EENTRO = 0.00317966
eigenvalues EBANDS = -2571.34825526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73814812 eV
energy without entropy = -445.74132778 energy(sigma->0) = -445.73920801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2162957E-02 (-0.2750427E-03)
number of electron 326.0000052 magnetization
augmentation part 9.1788517 magnetization
Broyden mixing:
rms(total) = 0.62330E-02 rms(broyden)= 0.62268E-02
rms(prec ) = 0.84417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.6797 2.2867 1.1116 1.0290 1.1159 1.1159 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.50856394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04043845
PAW double counting = 34945.46028017 -34275.88992247
entropy T*S EENTRO = 0.00317571
eigenvalues EBANDS = -2569.37568750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74031108 eV
energy without entropy = -445.74348679 energy(sigma->0) = -445.74136965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9151213E-03 (-0.5229501E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1814030 magnetization
Broyden mixing:
rms(total) = 0.44408E-02 rms(broyden)= 0.44387E-02
rms(prec ) = 0.67081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.8251 2.2858 1.5771 1.1076 1.1076 0.9985 0.9985 0.9741 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.47090098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03470370
PAW double counting = 34939.45774926 -34269.89048472
entropy T*S EENTRO = 0.00317582
eigenvalues EBANDS = -2569.40543777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74122620 eV
energy without entropy = -445.74440202 energy(sigma->0) = -445.74228481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1944912E-02 (-0.3805623E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1806331 magnetization
Broyden mixing:
rms(total) = 0.29251E-02 rms(broyden)= 0.29236E-02
rms(prec ) = 0.45494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.3570 2.3574 2.3021 1.0240 1.0240 1.0767 1.0767 1.1246 0.8980 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.27142706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06926079
PAW double counting = 34930.90942535 -34261.35249199
entropy T*S EENTRO = 0.00317529
eigenvalues EBANDS = -2568.63108199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74317111 eV
energy without entropy = -445.74634640 energy(sigma->0) = -445.74422954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2091238E-02 (-0.3275494E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1814644 magnetization
Broyden mixing:
rms(total) = 0.24263E-02 rms(broyden)= 0.24251E-02
rms(prec ) = 0.31477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
3.8621 2.5630 2.3796 0.9957 0.9957 1.0417 1.0417 1.0508 1.0508 1.0253
0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.59740314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07556596
PAW double counting = 34922.30017306 -34252.74557568
entropy T*S EENTRO = 0.00317441
eigenvalues EBANDS = -2568.31116546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74526235 eV
energy without entropy = -445.74843676 energy(sigma->0) = -445.74632049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1090549E-02 (-0.2529910E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1832028 magnetization
Broyden mixing:
rms(total) = 0.19423E-02 rms(broyden)= 0.19408E-02
rms(prec ) = 0.23030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
4.2485 2.6255 2.3327 1.0611 1.0611 1.1908 1.1908 1.2198 0.9709 0.9709
0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.48299505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06849376
PAW double counting = 34924.59681616 -34255.03950330
entropy T*S EENTRO = 0.00317438
eigenvalues EBANDS = -2568.42230735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74635290 eV
energy without entropy = -445.74952728 energy(sigma->0) = -445.74741103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4825315E-03 (-0.8175310E-05)
number of electron 326.0000052 magnetization
augmentation part 9.1829759 magnetization
Broyden mixing:
rms(total) = 0.14657E-02 rms(broyden)= 0.14644E-02
rms(prec ) = 0.16952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6175
5.0523 2.7359 2.3221 1.7687 1.0107 1.0107 1.2068 0.9927 0.9927 1.0566
1.0566 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.39780558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06849107
PAW double counting = 34932.47236180 -34262.91347767
entropy T*S EENTRO = 0.00317431
eigenvalues EBANDS = -2568.50954785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74683543 eV
energy without entropy = -445.75000974 energy(sigma->0) = -445.74789353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2564712E-03 (-0.3104701E-05)
number of electron 326.0000052 magnetization
augmentation part 9.1826799 magnetization
Broyden mixing:
rms(total) = 0.92453E-03 rms(broyden)= 0.92424E-03
rms(prec ) = 0.10787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
6.0725 3.0199 2.3639 2.3639 1.1041 1.1041 1.0112 1.0112 1.0356 1.0356
0.9295 0.9295 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.31291169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06813943
PAW double counting = 34936.08332518 -34266.52504664
entropy T*S EENTRO = 0.00317450
eigenvalues EBANDS = -2568.59374119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74709190 eV
energy without entropy = -445.75026641 energy(sigma->0) = -445.74815007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1428800E-03 (-0.3553934E-05)
number of electron 326.0000052 magnetization
augmentation part 9.1825237 magnetization
Broyden mixing:
rms(total) = 0.68683E-03 rms(broyden)= 0.68593E-03
rms(prec ) = 0.76615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
6.3239 3.0476 2.3817 2.3817 1.0223 1.0223 0.9755 0.9755 1.0263 1.0263
1.1048 1.1048 0.9347 0.9347 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.16926617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06586303
PAW double counting = 34938.26103246 -34268.70258158
entropy T*S EENTRO = 0.00317466
eigenvalues EBANDS = -2568.73542567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74723478 eV
energy without entropy = -445.75040944 energy(sigma->0) = -445.74829300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3713642E-04 (-0.9403508E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1823125 magnetization
Broyden mixing:
rms(total) = 0.53032E-03 rms(broyden)= 0.53012E-03
rms(prec ) = 0.59083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
6.6972 3.0702 2.3872 2.3872 1.0657 1.0657 1.3390 1.3390 1.0154 1.0154
0.9342 0.9342 0.9391 0.8642 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.12265248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06626310
PAW double counting = 34938.18643163 -34268.62812359
entropy T*S EENTRO = 0.00317466
eigenvalues EBANDS = -2568.78233375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74727192 eV
energy without entropy = -445.75044658 energy(sigma->0) = -445.74833014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3565595E-04 (-0.6922272E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1823061 magnetization
Broyden mixing:
rms(total) = 0.38897E-03 rms(broyden)= 0.38876E-03
rms(prec ) = 0.43754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6830
7.1107 3.0509 2.4692 2.4692 1.4197 1.4197 0.9742 0.9742 1.0115 1.0115
1.0660 1.0660 1.0584 0.9235 0.9235 0.8542 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37872.05020987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06543112
PAW double counting = 34936.70037484 -34267.14156961
entropy T*S EENTRO = 0.00317465
eigenvalues EBANDS = -2568.85447719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74730757 eV
energy without entropy = -445.75048222 energy(sigma->0) = -445.74836579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2552759E-04 (-0.2730621E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1822860 magnetization
Broyden mixing:
rms(total) = 0.32680E-03 rms(broyden)= 0.32672E-03
rms(prec ) = 0.36317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
7.3987 3.4348 2.6166 2.3201 2.3201 1.0452 1.0452 1.1906 1.1906 1.0192
1.0192 0.9499 0.9499 1.0673 1.0673 0.9126 0.9126 0.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.99398122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06533611
PAW double counting = 34935.57075102 -34266.01198228
entropy T*S EENTRO = 0.00317462
eigenvalues EBANDS = -2568.91059985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74733310 eV
energy without entropy = -445.75050772 energy(sigma->0) = -445.74839131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2153369E-04 (-0.1859437E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1823135 magnetization
Broyden mixing:
rms(total) = 0.12116E-03 rms(broyden)= 0.12103E-03
rms(prec ) = 0.14548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
7.6537 3.7378 2.8793 2.3621 2.3621 1.0603 1.0603 1.1842 1.1842 0.9674
0.9674 0.9969 0.9969 1.0679 1.0679 0.9287 0.9287 0.8728 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.92205277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06476789
PAW double counting = 34934.79148510 -34265.23298744
entropy T*S EENTRO = 0.00317460
eigenvalues EBANDS = -2568.98171052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74735464 eV
energy without entropy = -445.75052923 energy(sigma->0) = -445.74841283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1020759E-04 (-0.2824396E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1823268 magnetization
Broyden mixing:
rms(total) = 0.22599E-03 rms(broyden)= 0.22584E-03
rms(prec ) = 0.23855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
7.7723 4.1129 2.8762 2.3316 2.3316 1.0780 1.0780 1.1966 1.1966 1.2379
1.2379 0.9595 0.9595 1.0143 1.0143 0.9137 0.9137 0.9246 0.8771 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.88342870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06455047
PAW double counting = 34934.53625747 -34264.97779825
entropy T*S EENTRO = 0.00317458
eigenvalues EBANDS = -2569.02008892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74736484 eV
energy without entropy = -445.75053943 energy(sigma->0) = -445.74842304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3452864E-05 (-0.5372017E-07)
number of electron 326.0000052 magnetization
augmentation part 9.1823268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23152.64809429
-Hartree energ DENC = -37871.86624064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06440969
PAW double counting = 34934.70945365 -34265.15075326
entropy T*S EENTRO = 0.00317458
eigenvalues EBANDS = -2569.03738081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74736830 eV
energy without entropy = -445.75054288 energy(sigma->0) = -445.74842649
--------------------------------------------------------------------------------------------------------
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 -89.2622 2 -89.3025 3 -89.2571 4 -89.2878 5 -89.5860
6 -89.5431 7 -89.1837 8 -89.6181 9 -89.1762 10 -89.6119
11 -91.4504 12 -89.2247 13 -89.2707 14 -89.2388 15 -89.3151
16 -89.5760 17 -89.5506 18 -89.2998 19 -89.6149 20 -89.3046
21 -89.6215 22 -89.2548 23 -89.3266 24 -89.2583 25 -89.2809
26 -89.7462 27 -89.5295 28 -89.1479 29 -89.6180 30 -89.1664
31 -89.6116 32 -89.2343 33 -89.2769 34 -89.2395 35 -89.3239
36 -89.5031 37 -89.8115 38 -89.3292 39 -89.6064 40 -89.3588
41 -89.6220 42 -91.3647 43 -76.8778 44 -76.4876 45 -76.4320
46 -76.4360 47 -76.4395 48 -76.3698 49 -76.4340 50 -76.4348
51 -76.4434 52 -76.4222 53 -76.4276 54 -76.4355 55 -76.4856
56 -76.9005 57 -76.4409 58 -76.4311 59 -39.7170 60 -39.7492
61 -39.7783 62 -39.6822 63 -40.3428 64 -39.7801 65 -39.7492
66 -40.4541 67 -39.5869 68 -39.7571 69 -39.7783 70 -39.6760
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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
19.124 26.685 0.002 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.001 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.908
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 29345.76292-34724.04664 28530.86617 64.35817 -19.78004 -73.38099
Hartree 33744.72845-28459.88064 32586.95076 5.22507 23.06408 -2.63194
E(xc) -1328.79770 -1329.96962 -1327.75749 0.25434 -0.09365 -0.24841
Local -67346.11139 58920.62607-65353.54153 -62.25714 -14.69331 55.79960
n-local 904.13014 906.49448 905.07477 1.63103 -2.92919 -0.57310
augment -25.37513 -20.32433 -22.25364 -1.10348 1.07032 2.93358
Kinetic 4561.15926 4542.90404 4516.84862 -8.37087 12.71176 17.58218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.0532087 -19.6399775 -19.2556791 -0.2628717 -0.6500269 -0.5190855
in kB 0.0405321 -14.9608942 -14.6681521 -0.2002444 -0.4951627 -0.3954171
external PRESSURE = -9.8628381 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)
-----------------------------------------------------------------------------------
6.50459 7.78971 0.68783 -0.004930 0.015159 0.031334
6.50838 9.75542 4.81505 -0.000334 -0.019482 -0.024853
0.75689 7.78471 2.08860 -0.001580 0.005360 -0.025135
0.75491 9.71592 3.44721 -0.016374 -0.007743 0.011380
6.55170 13.67553 4.73244 -0.027577 -0.082547 -0.077705
0.77596 13.59527 3.33088 0.028222 -0.032963 0.024375
6.51427 11.63545 0.68355 0.000291 -0.052902 0.031999
6.47668 5.81576 4.79007 0.003263 -0.001134 0.002460
0.75182 11.61280 2.07070 0.017641 -0.030390 -0.048817
0.72841 5.79773 3.40513 -0.001036 0.004569 -0.005660
2.53648 16.60895 5.59372 0.075183 -0.476114 0.026431
6.50814 7.79806 6.12452 -0.000681 -0.005772 0.023523
6.51063 9.72724 10.16815 -0.011155 -0.031535 -0.040545
0.76165 7.82038 7.51601 -0.013376 -0.039644 -0.048043
0.76277 9.79744 8.80708 -0.001388 -0.052153 0.070092
6.52899 13.63896 10.26114 0.014446 -0.062264 0.067220
0.81102 13.70902 8.95649 0.019570 -0.138985 -0.020149
6.51614 11.73898 6.11214 -0.006049 0.018698 0.044617
6.47637 5.79725 10.21347 0.007315 0.016921 0.001478
0.75827 11.78667 7.51249 -0.012016 0.023995 -0.000810
0.73086 5.82263 8.83233 0.002977 -0.000415 0.006219
2.67273 7.78601 0.68793 0.011249 0.006601 0.035475
2.67373 9.75517 4.80570 0.012494 -0.018840 -0.071270
4.58862 7.79159 2.09104 0.005553 0.002732 -0.028608
4.59634 9.72466 3.45093 0.023568 -0.036141 0.012872
2.70459 13.59824 4.66752 -0.011818 -0.087210 -0.092260
4.65356 13.61663 3.34550 -0.072753 -0.012353 0.048025
2.69167 11.59850 0.73967 -0.000429 0.007730 -0.001143
2.64401 5.81538 4.78858 0.002410 -0.013532 -0.004972
4.62117 11.62261 2.07872 -0.018630 0.011255 0.018448
4.56016 5.80194 3.40639 0.007489 0.016119 -0.012009
2.67214 7.79929 6.11702 0.003955 -0.025573 0.040118
2.67590 9.72315 10.17386 0.010393 -0.004102 -0.019732
4.58751 7.80882 7.50900 0.011122 -0.008746 -0.033699
4.59215 9.77930 8.81063 0.002334 -0.039925 0.054978
2.70810 13.58235 10.32355 -0.061855 -0.011076 -0.004966
4.59153 13.65613 8.93104 0.004840 -0.012614 0.049511
2.67014 11.71765 6.12364 0.006777 0.117939 0.019115
2.64507 5.79572 10.21514 0.008461 0.002628 0.005763
4.59523 11.75648 7.49663 0.014007 -0.032863 -0.062734
4.55970 5.81640 8.83143 0.007568 -0.002261 0.006184
4.65019 16.68536 7.97933 -0.012137 -0.330665 0.084093
2.65232 14.99836 5.58853 0.032429 0.530870 0.042785
0.84656 14.94288 2.31089 -0.011072 0.004642 -0.039725
2.56326 4.51230 5.86111 -0.010407 -0.003647 0.008155
0.64542 4.48538 2.34301 -0.007343 0.007134 0.001122
2.78898 14.92224 0.51048 0.017959 0.027566 0.047913
1.02595 15.17983 8.20381 -0.228152 0.222333 -0.122252
2.56231 4.48652 0.44315 -0.008810 -0.001840 -0.001363
0.64850 4.53060 7.74601 -0.009307 0.011626 -0.001753
6.51960 15.02197 5.72603 0.194855 0.270966 -0.013270
4.69606 14.95704 2.31914 0.011856 -0.012946 -0.040196
6.39404 4.51374 5.86405 -0.007330 -0.001876 0.002594
4.47889 4.49065 2.34291 -0.006052 0.008368 0.001812
6.59154 14.95914 0.47515 -0.017936 0.053768 0.042734
4.52716 15.07633 8.03569 -0.037966 0.397377 0.076079
6.39367 4.48759 0.44143 -0.003531 0.014839 -0.005972
4.47898 4.52249 7.74776 -0.008417 0.005360 -0.003305
0.09140 15.02560 1.64479 -0.003305 0.020243 0.034041
7.15231 4.43556 6.51896 0.009569 0.004854 0.001359
1.40190 4.40005 1.68836 0.008360 0.009807 0.001939
2.01662 15.03646 1.15029 0.027270 -0.030476 -0.019845
0.23936 15.69946 7.93671 0.166646 -0.116784 0.051024
7.15021 4.40252 1.09625 0.005575 0.008661 -0.003042
1.40775 4.44464 7.09297 0.008898 0.009593 0.002287
7.18232 15.73185 5.58423 -0.225629 -0.175066 0.020513
3.93110 15.02862 1.65724 0.020262 -0.003375 0.055311
3.32160 4.42991 6.51498 0.009061 0.009673 0.002766
5.23530 4.40658 1.68798 0.004761 0.006589 0.001867
5.83401 15.04156 1.14072 0.013876 -0.007166 -0.021203
3.31873 4.40336 1.09819 0.006989 0.007842 -0.001958
5.23805 4.44001 7.09394 0.009251 0.006640 0.002008
3.17963 19.16123 7.24188 -0.005664 0.549748 0.106993
3.73007 17.36452 6.64258 0.021361 0.180841 -0.129259
6.16323 17.14130 7.77251 0.107534 -0.089954 0.179564
2.66791 17.23164 4.14890 0.152049 0.113096 -0.212230
4.12111 17.36622 9.31370 -0.005570 -0.103099 0.034288
1.06341 17.00032 6.08559 -0.065008 0.098080 0.072190
3.14020 20.10399 7.42996 -0.023766 -0.611327 -0.105896
4.72142 18.00884 5.78265 -0.170307 -0.002720 -0.160677
-----------------------------------------------------------------------------------
total drift: 0.038742 0.028118 0.025666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7473682959 eV
energy without entropy= -445.7505428751 energy(sigma->0) = -445.74842649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.926 0.156 1.787
6 0.708 0.934 0.150 1.791
7 0.724 0.944 0.060 1.728
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.770
11 0.629 0.955 0.488 2.072
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.927 0.061 1.711
16 0.708 0.930 0.150 1.789
17 0.706 0.927 0.159 1.792
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 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.062 1.718
26 0.708 0.915 0.153 1.776
27 0.708 0.928 0.150 1.786
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 0.929 0.058 1.711
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.927 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.913 0.152 1.772
38 0.722 0.929 0.058 1.709
39 0.706 0.918 0.148 1.772
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.148 1.769
42 0.627 0.954 0.487 2.068
43 1.237 2.969 0.005 4.212
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 1.247 2.934 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.934 0.010 4.190
52 1.247 2.931 0.009 4.187
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.236 2.967 0.005 4.209
57 1.247 2.931 0.009 4.187
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 0.144
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.007 0.001 0.145
74 0.989 2.063 0.019 3.070
75 1.474 3.753 0.006 5.232
76 1.475 3.751 0.006 5.233
77 1.476 3.747 0.006 5.228
78 1.473 3.755 0.005 5.233
79 1.473 3.739 0.008 5.219
80 1.494 3.633 0.010 5.136
--------------------------------------------------
tot 61.79 110.52 5.01 177.31
total amount of memory used by VASP MPI-rank0 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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): 724.512
User time (sec): 722.816
System time (sec): 1.696
Elapsed time (sec): 724.653
Maximum memory used (kb): 1587064.
Average memory used (kb): N/A
Minor page faults: 167296
Major page faults: 0
Voluntary context switches: 7944