./iterations/neb0_image06_iter57_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:57:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.851 0.459 0.065- 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 0.100 0.459 0.192- 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 2.39
11 0.319 0.655 0.521- 76 1.59 43 1.60 78 1.61 74 1.76
12 0.850 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 35 2.35 15 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.106 0.542 0.827- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.38
27 0.609 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 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 0.193- 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 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 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- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.352 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.564- 40 2.36 23 2.36 20 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.352 0.593 0.518- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.602 0.765- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.047 0.619 0.723- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.936 0.622 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 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 0.654- 58 1.01
73 0.430 0.755 0.657- 79 0.98
74 0.475 0.687 0.616- 80 1.48 11 1.76 42 1.79
75 0.794 0.679 0.716- 42 1.59
76 0.316 0.681 0.388- 11 1.59
77 0.534 0.684 0.864- 42 1.59
78 0.128 0.669 0.574- 11 1.61
79 0.428 0.793 0.668- 73 0.98
80 0.610 0.698 0.522- 74 1.48
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)
0.849238010 0.307714040 0.063285870
0.849817470 0.385195680 0.444312110
0.099244920 0.307568330 0.192514670
0.099275380 0.383631010 0.318340720
0.856297690 0.540098360 0.437126460
0.101995340 0.537335250 0.307089090
0.850732140 0.459045360 0.064978380
0.845372410 0.229789420 0.442077940
0.099547460 0.458613830 0.192298020
0.095244460 0.229072450 0.314062670
0.319013350 0.655294490 0.521348770
0.849512930 0.308034260 0.565306030
0.849911720 0.384224890 0.938407810
0.099561430 0.309167160 0.693797210
0.100147120 0.387607110 0.812637120
0.851459320 0.538123410 0.947754010
0.105670590 0.542017900 0.827325770
0.851109920 0.463563040 0.563607760
0.845393870 0.229040260 0.942469760
0.099860980 0.466647410 0.692778770
0.095614530 0.230139720 0.815017660
0.349147930 0.307666910 0.063273000
0.349105660 0.385725240 0.444087530
0.599106090 0.307865480 0.192620400
0.599873590 0.383998190 0.318689800
0.354648700 0.537815010 0.429942210
0.608893400 0.538457190 0.308508220
0.351667620 0.458141970 0.068787370
0.345259430 0.229787830 0.441912630
0.602892860 0.459262160 0.193189990
0.595343850 0.229336330 0.314168830
0.348925620 0.308290450 0.564627650
0.349720350 0.384249440 0.939270710
0.598932740 0.308427640 0.693098110
0.599337220 0.386265860 0.812920780
0.351720260 0.536090860 0.953028680
0.598143780 0.539167920 0.824368030
0.349167730 0.463635310 0.564242680
0.345537530 0.229012950 0.942622400
0.600164560 0.464222100 0.690977530
0.595342790 0.229747970 0.814816890
0.600754420 0.658757050 0.738192690
0.351615350 0.593079780 0.517755080
0.110837820 0.590214240 0.211992300
0.334722580 0.178216220 0.540591090
0.084353300 0.177202680 0.216203420
0.364904730 0.589183460 0.046889810
0.143333510 0.601771700 0.765335870
0.334482700 0.177315650 0.040891990
0.084708610 0.179243840 0.714452570
0.857608860 0.591874560 0.533443010
0.613556450 0.591327990 0.213670860
0.834465500 0.178270440 0.540882430
0.584689610 0.177551770 0.216074440
0.860297770 0.590479430 0.044233010
0.593158400 0.595484540 0.742735650
0.834568400 0.177331620 0.040721780
0.584632940 0.178685600 0.714754500
0.011951180 0.593136030 0.150570530
0.933488540 0.175284680 0.601335980
0.183159360 0.173887710 0.155794640
0.263968660 0.593797300 0.105624170
0.047171930 0.619129000 0.723060390
0.933403960 0.174003390 0.101111990
0.183998830 0.175803600 0.654329240
0.936282810 0.621529240 0.516862030
0.513467670 0.593713990 0.152793560
0.433709150 0.174951380 0.600952680
0.683518100 0.174238990 0.155675240
0.761412360 0.594165580 0.105286590
0.433315840 0.174073960 0.101303680
0.683786450 0.175476430 0.654430880
0.429670860 0.754736590 0.657494900
0.474809050 0.686651190 0.615679570
0.793840700 0.679435350 0.716037000
0.315837360 0.681440080 0.388471260
0.533718690 0.683524000 0.863913490
0.127660040 0.669289000 0.573643620
0.428019560 0.793071490 0.667708090
0.610207920 0.698014510 0.521661260
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)
0.84923801 0.30771404 0.06328587
0.84981747 0.38519568 0.44431211
0.09924492 0.30756833 0.19251467
0.09927538 0.38363101 0.31834072
0.85629769 0.54009836 0.43712646
0.10199534 0.53733525 0.30708909
0.85073214 0.45904536 0.06497838
0.84537241 0.22978942 0.44207794
0.09954746 0.45861383 0.19229802
0.09524446 0.22907245 0.31406267
0.31901335 0.65529449 0.52134877
0.84951293 0.30803426 0.56530603
0.84991172 0.38422489 0.93840781
0.09956143 0.30916716 0.69379721
0.10014712 0.38760711 0.81263712
0.85145932 0.53812341 0.94775401
0.10567059 0.54201790 0.82732577
0.85110992 0.46356304 0.56360776
0.84539387 0.22904026 0.94246976
0.09986098 0.46664741 0.69277877
0.09561453 0.23013972 0.81501766
0.34914793 0.30766691 0.06327300
0.34910566 0.38572524 0.44408753
0.59910609 0.30786548 0.19262040
0.59987359 0.38399819 0.31868980
0.35464870 0.53781501 0.42994221
0.60889340 0.53845719 0.30850822
0.35166762 0.45814197 0.06878737
0.34525943 0.22978783 0.44191263
0.60289286 0.45926216 0.19318999
0.59534385 0.22933633 0.31416883
0.34892562 0.30829045 0.56462765
0.34972035 0.38424944 0.93927071
0.59893274 0.30842764 0.69309811
0.59933722 0.38626586 0.81292078
0.35172026 0.53609086 0.95302868
0.59814378 0.53916792 0.82436803
0.34916773 0.46363531 0.56424268
0.34553753 0.22901295 0.94262240
0.60016456 0.46422210 0.69097753
0.59534279 0.22974797 0.81481689
0.60075442 0.65875705 0.73819269
0.35161535 0.59307978 0.51775508
0.11083782 0.59021424 0.21199230
0.33472258 0.17821622 0.54059109
0.08435330 0.17720268 0.21620342
0.36490473 0.58918346 0.04688981
0.14333351 0.60177170 0.76533587
0.33448270 0.17731565 0.04089199
0.08470861 0.17924384 0.71445257
0.85760886 0.59187456 0.53344301
0.61355645 0.59132799 0.21367086
0.83446550 0.17827044 0.54088243
0.58468961 0.17755177 0.21607444
0.86029777 0.59047943 0.04423301
0.59315840 0.59548454 0.74273565
0.83456840 0.17733162 0.04072178
0.58463294 0.17868560 0.71475450
0.01195118 0.59313603 0.15057053
0.93348854 0.17528468 0.60133598
0.18315936 0.17388771 0.15579464
0.26396866 0.59379730 0.10562417
0.04717193 0.61912900 0.72306039
0.93340396 0.17400339 0.10111199
0.18399883 0.17580360 0.65432924
0.93628281 0.62152924 0.51686203
0.51346767 0.59371399 0.15279356
0.43370915 0.17495138 0.60095268
0.68351810 0.17423899 0.15567524
0.76141236 0.59416558 0.10528659
0.43331584 0.17407396 0.10130368
0.68378645 0.17547643 0.65443088
0.42967086 0.75473659 0.65749490
0.47480905 0.68665119 0.61567957
0.79384070 0.67943535 0.71603700
0.31583736 0.68144008 0.38847126
0.53371869 0.68352400 0.86391349
0.12766004 0.66928900 0.57364362
0.42801956 0.79307149 0.66770809
0.61020792 0.69801451 0.52166126
position of ions in cartesian coordinates (Angst):
6.50779579 7.79322732 0.68584543
6.51223625 9.75554283 4.81512586
0.76052375 7.78953704 2.08633153
0.76075716 9.71591569 3.44994115
6.56189483 13.67863909 4.73725310
0.78160049 13.60866001 3.32800431
6.51924546 11.62587460 0.70418760
6.47817332 5.81969281 4.79091358
0.76284214 11.61494558 2.08398364
0.72986782 5.80153468 3.40357881
2.44463120 16.59611931 5.64999217
6.50990253 7.80133728 6.12636843
6.51295850 9.73095641 10.16976942
0.76294919 7.83002933 7.51886075
0.76743740 9.81661519 8.80675976
6.52481792 13.62862111 10.27105662
0.80976430 13.72725374 8.96594447
6.52214043 11.74029026 6.10796383
6.47833777 5.80071943 10.21378983
0.76524468 11.81840564 7.50782365
0.73270370 5.82856458 8.83255829
2.67555550 7.79203370 0.68570595
2.67523158 9.76895457 4.81269203
4.59100988 7.79706272 2.08747736
4.59689131 9.72521496 3.45372422
2.71770845 13.62081051 4.65939551
4.66601101 13.63707449 3.34338379
2.69486414 11.60299516 0.74546661
2.64575754 5.81965254 4.78912207
4.62002828 11.63136532 2.09365015
4.56217946 5.80821776 3.40472929
2.67385192 7.80782559 6.11901665
2.67994201 9.73157817 10.17912089
4.58968148 7.81130010 7.51128442
4.59278105 9.78264642 8.80983385
2.69526752 13.57714434 10.32821959
4.58363560 13.65507458 8.93389068
2.67570723 11.74212059 6.11484463
2.64788865 5.80002777 10.21544403
4.59912104 11.75698175 7.48830315
4.56217133 5.81864304 8.83038249
4.60364120 16.68381280 7.99998611
2.69446359 15.02045712 5.61104642
0.84936130 14.94788389 2.29741567
2.56501260 4.51353963 5.85852620
0.64640777 4.48787051 2.34305268
2.79630144 14.92177814 0.50815706
1.09837902 15.24059043 8.29414381
2.56317438 4.49073162 0.44315713
0.64913055 4.53956534 7.74270826
6.57194246 14.98993348 5.78106059
4.70174443 14.97609094 2.31560666
6.39459257 4.51491282 5.86168352
4.48053495 4.49671164 2.34165489
6.59254784 14.95460014 0.47936463
4.54543214 15.08136056 8.04921935
6.39538111 4.49113607 0.44131252
4.48010068 4.52542724 7.74598035
0.09158309 15.02188172 1.63177198
7.15341603 4.43929486 6.51683436
1.40356849 4.40391492 1.68838702
2.02281824 15.03862918 1.14467659
0.36148322 15.68018488 7.83599344
7.15276789 4.40684466 1.09577692
1.41000143 4.45243713 7.09113610
7.17482880 15.74097384 5.60136820
3.93475410 15.03651925 1.65586354
3.32355659 4.43085364 6.51268044
5.23786755 4.41281151 1.68709305
5.83477906 15.04795631 1.14101815
3.32054261 4.40863193 1.09785432
5.23992394 4.44415116 7.09223760
3.29261077 19.11460983 7.12544318
3.63850923 17.39026537 6.67227958
6.08328067 17.20751556 7.75987914
2.42029327 17.25828775 4.20996405
4.08993969 17.31106553 9.36245511
0.97827165 16.95054707 6.21672506
3.27995669 20.08548717 7.23612618
4.67608431 17.67805508 5.65337871
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2365
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101077E+04 (-0.1160377E+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 = 23448.38741881
-Hartree energ DENC = -37625.38916458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34350093
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02355092
eigenvalues EBANDS = -532.32813192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.07742521 eV
energy without entropy = 2101.10097613 energy(sigma->0) = 2101.08527552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2237665E+04 (-0.2149402E+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 = 23448.38741881
-Hartree energ DENC = -37625.38916458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34350093
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00588631
eigenvalues EBANDS = -2770.02234738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.58735302 eV
energy without entropy = -136.59323932 energy(sigma->0) = -136.58931512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3257991E+03 (-0.3225382E+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 = 23448.38741881
-Hartree energ DENC = -37625.38916458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34350093
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326071
eigenvalues EBANDS = -3095.81883014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.38646138 eV
energy without entropy = -462.38972209 energy(sigma->0) = -462.38754828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1243233E+02 (-0.1237219E+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 = 23448.38741881
-Hartree energ DENC = -37625.38916458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34350093
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344360
eigenvalues EBANDS = -3108.25134603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.81879438 eV
energy without entropy = -474.82223798 energy(sigma->0) = -474.81994225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4481911E+00 (-0.4477742E+00)
number of electron 326.0000167 magnetization
augmentation part 11.8124099 magnetization
Broyden mixing:
rms(total) = 0.42129E+01 rms(broyden)= 0.42087E+01
rms(prec ) = 0.43669E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -37625.38916458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34350093
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345189
eigenvalues EBANDS = -3108.69954539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26698544 eV
energy without entropy = -475.27043733 energy(sigma->0) = -475.26813607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2922929E+02 (-0.1258971E+02)
number of electron 326.0000154 magnetization
augmentation part 9.4730683 magnetization
Broyden mixing:
rms(total) = 0.24840E+01 rms(broyden)= 0.24831E+01
rms(prec ) = 0.25106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38016.97293864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19327790
PAW double counting = 19899.19465014 -19229.72587502
entropy T*S EENTRO = 0.00384976
eigenvalues EBANDS = -2706.99994880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03769165 eV
energy without entropy = -446.04154140 energy(sigma->0) = -446.03897490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1523881E+00 (-0.1574440E+01)
number of electron 326.0000154 magnetization
augmentation part 8.9187066 magnetization
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01
rms(prec ) = 0.10755E+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 = 23448.38741881
-Hartree energ DENC = -38084.59067284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03184189
PAW double counting = 28251.36766970 -27581.94958079
entropy T*S EENTRO = 0.00329696
eigenvalues EBANDS = -2645.32192772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19007977 eV
energy without entropy = -446.19337674 energy(sigma->0) = -446.19117876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5016615E+00 (-0.1839243E+00)
number of electron 326.0000154 magnetization
augmentation part 9.1401321 magnetization
Broyden mixing:
rms(total) = 0.44870E+00 rms(broyden)= 0.44865E+00
rms(prec ) = 0.46212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
1.0389 1.0389 2.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38099.30694285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97339521
PAW double counting = 31611.44642605 -30941.78815805
entropy T*S EENTRO = 0.00316635
eigenvalues EBANDS = -2632.28559801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68841828 eV
energy without entropy = -445.69158463 energy(sigma->0) = -445.68947373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5117993E-01 (-0.5134794E-01)
number of electron 326.0000154 magnetization
augmentation part 9.1974333 magnetization
Broyden mixing:
rms(total) = 0.84476E-01 rms(broyden)= 0.84442E-01
rms(prec ) = 0.89801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.4994 1.0904 1.0904 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38145.87361293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11582072
PAW double counting = 34655.40934334 -33985.95222436
entropy T*S EENTRO = 0.00318963
eigenvalues EBANDS = -2589.60904776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63723834 eV
energy without entropy = -445.64042797 energy(sigma->0) = -445.63830155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9128264E-02 (-0.1261924E-01)
number of electron 326.0000154 magnetization
augmentation part 9.1538058 magnetization
Broyden mixing:
rms(total) = 0.50126E-01 rms(broyden)= 0.50085E-01
rms(prec ) = 0.53838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
2.4063 1.7434 0.9808 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38156.59032577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86850802
PAW double counting = 35042.21802886 -34372.72026913
entropy T*S EENTRO = 0.00318150
eigenvalues EBANDS = -2579.69478311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64636661 eV
energy without entropy = -445.64954811 energy(sigma->0) = -445.64742711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4216863E-02 (-0.1970333E-02)
number of electron 326.0000154 magnetization
augmentation part 9.1677935 magnetization
Broyden mixing:
rms(total) = 0.18588E-01 rms(broyden)= 0.18572E-01
rms(prec ) = 0.22367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5217 1.9788 1.0883 0.9697 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38155.53414497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74478956
PAW double counting = 34899.29095198 -34229.67060687
entropy T*S EENTRO = 0.00316834
eigenvalues EBANDS = -2580.75403453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65058347 eV
energy without entropy = -445.65375181 energy(sigma->0) = -445.65163958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2438561E-02 (-0.5679116E-03)
number of electron 326.0000154 magnetization
augmentation part 9.1707986 magnetization
Broyden mixing:
rms(total) = 0.11569E-01 rms(broyden)= 0.11565E-01
rms(prec ) = 0.14839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.8010 2.4540 0.9398 1.1066 1.1066 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38158.03066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90377795
PAW double counting = 34898.23478533 -34228.61272710
entropy T*S EENTRO = 0.00316702
eigenvalues EBANDS = -2578.42065342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65302203 eV
energy without entropy = -445.65618905 energy(sigma->0) = -445.65407770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2475832E-02 (-0.3432859E-03)
number of electron 326.0000154 magnetization
augmentation part 9.1644756 magnetization
Broyden mixing:
rms(total) = 0.69135E-02 rms(broyden)= 0.69059E-02
rms(prec ) = 0.92844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.6862 2.3405 1.0370 1.0370 1.0843 1.0843 0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.96172973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01195673
PAW double counting = 34881.51265622 -34211.88457140
entropy T*S EENTRO = 0.00316312
eigenvalues EBANDS = -2576.60626581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65549786 eV
energy without entropy = -445.65866098 energy(sigma->0) = -445.65655223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8041156E-03 (-0.5312347E-04)
number of electron 326.0000154 magnetization
augmentation part 9.1670352 magnetization
Broyden mixing:
rms(total) = 0.48814E-02 rms(broyden)= 0.48791E-02
rms(prec ) = 0.74064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.7773 2.1928 1.6548 1.0273 1.0273 1.1279 1.1279 0.9730 0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.75090929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00153269
PAW double counting = 34874.96964194 -34205.34351664
entropy T*S EENTRO = 0.00316321
eigenvalues EBANDS = -2576.80550692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65630198 eV
energy without entropy = -445.65946519 energy(sigma->0) = -445.65735638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2026792E-02 (-0.5038350E-04)
number of electron 326.0000154 magnetization
augmentation part 9.1672328 magnetization
Broyden mixing:
rms(total) = 0.30653E-02 rms(broyden)= 0.30625E-02
rms(prec ) = 0.50054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
3.4178 2.4243 2.2533 0.9946 0.9946 1.0670 1.0670 1.1193 0.9003 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38160.13316684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02905453
PAW double counting = 34866.12292247 -34196.50759366
entropy T*S EENTRO = 0.00316307
eigenvalues EBANDS = -2576.44200135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65832877 eV
energy without entropy = -445.66149184 energy(sigma->0) = -445.65938313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2365984E-02 (-0.4230049E-04)
number of electron 326.0000154 magnetization
augmentation part 9.1677246 magnetization
Broyden mixing:
rms(total) = 0.28533E-02 rms(broyden)= 0.28522E-02
rms(prec ) = 0.35877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
3.8597 2.5799 2.4111 1.0097 1.0097 1.0584 1.0584 1.0832 1.0832 0.9718
0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38160.21120237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03740680
PAW double counting = 34853.73864922 -34184.12431005
entropy T*S EENTRO = 0.00316175
eigenvalues EBANDS = -2576.37369313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66069475 eV
energy without entropy = -445.66385651 energy(sigma->0) = -445.66174867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1102014E-02 (-0.3169078E-04)
number of electron 326.0000154 magnetization
augmentation part 9.1693017 magnetization
Broyden mixing:
rms(total) = 0.19752E-02 rms(broyden)= 0.19731E-02
rms(prec ) = 0.23669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
4.3555 2.5725 2.4222 1.2813 1.2813 1.0133 1.0133 0.9816 0.9816 0.9916
0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.94770374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03185410
PAW double counting = 34859.06672890 -34189.45031461
entropy T*S EENTRO = 0.00316158
eigenvalues EBANDS = -2576.63481603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66179677 eV
energy without entropy = -445.66495835 energy(sigma->0) = -445.66285063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5276859E-03 (-0.1280778E-04)
number of electron 326.0000154 magnetization
augmentation part 9.1686807 magnetization
Broyden mixing:
rms(total) = 0.19085E-02 rms(broyden)= 0.19069E-02
rms(prec ) = 0.21187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
5.2996 2.7621 2.2020 2.2020 1.0066 1.0066 0.9990 0.9990 1.0721 1.0721
1.0165 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.78071381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03437199
PAW double counting = 34869.39175962 -34199.77560821
entropy T*S EENTRO = 0.00316171
eigenvalues EBANDS = -2576.80458877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66232445 eV
energy without entropy = -445.66548616 energy(sigma->0) = -445.66337836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2321239E-03 (-0.3851970E-05)
number of electron 326.0000154 magnetization
augmentation part 9.1684232 magnetization
Broyden mixing:
rms(total) = 0.13064E-02 rms(broyden)= 0.13061E-02
rms(prec ) = 0.14385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
6.5695 3.0068 2.3653 2.3653 1.0773 1.0773 0.9600 0.9600 1.0118 1.0118
1.0152 1.0152 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.58421701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03040532
PAW double counting = 34871.79919666 -34202.18249594
entropy T*S EENTRO = 0.00316184
eigenvalues EBANDS = -2576.99790047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66255658 eV
energy without entropy = -445.66571842 energy(sigma->0) = -445.66361052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1157717E-03 (-0.4561643E-05)
number of electron 326.0000154 magnetization
augmentation part 9.1684823 magnetization
Broyden mixing:
rms(total) = 0.57934E-03 rms(broyden)= 0.57792E-03
rms(prec ) = 0.66429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
6.7048 3.0334 2.3705 2.3705 1.0592 1.0592 0.9937 0.9937 1.0055 1.0055
1.0588 1.0588 0.9142 0.9142 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.41171487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02786718
PAW double counting = 34872.45487308 -34202.83765138
entropy T*S EENTRO = 0.00316203
eigenvalues EBANDS = -2577.16850142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66267235 eV
energy without entropy = -445.66583438 energy(sigma->0) = -445.66372636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3901434E-04 (-0.6333554E-06)
number of electron 326.0000154 magnetization
augmentation part 9.1682898 magnetization
Broyden mixing:
rms(total) = 0.46240E-03 rms(broyden)= 0.46228E-03
rms(prec ) = 0.53308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
6.9708 3.1065 2.4828 2.2358 1.0519 1.0519 1.3171 1.3171 0.9257 0.9257
0.9933 0.9933 0.8870 0.8870 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.34953512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02788386
PAW double counting = 34871.63437761 -34202.01722576
entropy T*S EENTRO = 0.00316201
eigenvalues EBANDS = -2577.23066699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66271136 eV
energy without entropy = -445.66587338 energy(sigma->0) = -445.66376537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4060282E-04 (-0.3411063E-06)
number of electron 326.0000154 magnetization
augmentation part 9.1682770 magnetization
Broyden mixing:
rms(total) = 0.29957E-03 rms(broyden)= 0.29947E-03
rms(prec ) = 0.35679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
7.4009 3.1391 2.4060 2.4060 1.9467 1.0447 1.0447 0.9863 0.9863 1.1690
1.1690 1.0372 1.0372 0.9399 0.9399 0.8045 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.25846839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02729343
PAW double counting = 34870.43696372 -34200.81958680
entropy T*S EENTRO = 0.00316198
eigenvalues EBANDS = -2577.32140893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66275197 eV
energy without entropy = -445.66591395 energy(sigma->0) = -445.66380596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3225227E-04 (-0.1975454E-06)
number of electron 326.0000154 magnetization
augmentation part 9.1682688 magnetization
Broyden mixing:
rms(total) = 0.18597E-03 rms(broyden)= 0.18589E-03
rms(prec ) = 0.22365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
7.6426 3.6221 2.6754 2.2762 2.2762 1.0666 1.0666 1.2915 1.2915 0.9587
0.9587 1.0238 1.0238 0.9782 0.9361 0.9361 0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.16646957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02682587
PAW double counting = 34868.91373410 -34199.29645205
entropy T*S EENTRO = 0.00316193
eigenvalues EBANDS = -2577.41287752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66278422 eV
energy without entropy = -445.66594615 energy(sigma->0) = -445.66383820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1928123E-04 (-0.2631601E-06)
number of electron 326.0000154 magnetization
augmentation part 9.1682864 magnetization
Broyden mixing:
rms(total) = 0.12058E-03 rms(broyden)= 0.12038E-03
rms(prec ) = 0.13945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
7.8344 4.0417 2.8799 2.3167 2.3167 1.0627 1.0627 1.2264 1.2264 0.9870
0.9870 1.0952 1.0952 0.9389 0.9389 0.9398 0.9050 0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.08899217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02622818
PAW double counting = 34868.55731281 -34198.94022554
entropy T*S EENTRO = 0.00316191
eigenvalues EBANDS = -2577.48958171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66280350 eV
energy without entropy = -445.66596541 energy(sigma->0) = -445.66385747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.7274270E-05 (-0.9651653E-07)
number of electron 326.0000154 magnetization
augmentation part 9.1682864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23448.38741881
-Hartree energ DENC = -38159.05707847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02623074
PAW double counting = 34868.61828898 -34199.00110580
entropy T*S EENTRO = 0.00316191
eigenvalues EBANDS = -2577.52160116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66281077 eV
energy without entropy = -445.66597268 energy(sigma->0) = -445.66386474
--------------------------------------------------------------------------------------------------------
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 -89.3084 2 -89.3442 3 -89.3043 4 -89.3254 5 -89.6503
6 -89.6074 7 -89.2248 8 -89.6603 9 -89.2215 10 -89.6542
11 -91.4819 12 -89.2662 13 -89.3172 14 -89.2858 15 -89.3806
16 -89.6017 17 -89.5936 18 -89.3496 19 -89.6546 20 -89.3756
21 -89.6653 22 -89.3009 23 -89.3700 24 -89.3100 25 -89.3289
26 -89.8347 27 -89.6042 28 -89.1870 29 -89.6637 30 -89.2219
31 -89.6550 32 -89.2770 33 -89.3241 34 -89.2791 35 -89.3717
36 -89.5195 37 -89.8357 38 -89.3845 39 -89.6492 40 -89.3996
41 -89.6623 42 -91.3557 43 -77.0023 44 -76.5056 45 -76.4738
46 -76.4749 47 -76.4492 48 -76.3977 49 -76.4741 50 -76.4790
51 -76.4991 52 -76.4751 53 -76.4660 54 -76.4744 55 -76.4922
56 -76.9154 57 -76.4793 58 -76.4698 59 -39.7080 60 -39.7828
61 -39.8117 62 -39.6992 63 -40.4223 64 -39.8137 65 -39.7862
66 -40.5387 67 -39.6322 68 -39.7923 69 -39.8104 70 -39.6981
71 -39.8106 72 -39.7791 73 -39.1143 74 -71.1148 75 -81.4978
76 -81.4174 77 -81.3307 78 -81.8749 79 -79.0277 80 -81.9001
E-fermi : -0.0655 XC(G=0): -5.5287 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2927 2.00000
2 -26.1100 2.00000
3 -25.8298 2.00000
4 -25.4783 2.00000
5 -25.3566 2.00000
6 -23.2833 2.00000
7 -21.2765 2.00000
8 -21.2047 2.00000
9 -21.1614 2.00000
10 -21.0972 2.00000
11 -20.9494 2.00000
12 -20.7743 2.00000
13 -20.6966 2.00000
14 -20.6864 2.00000
15 -20.6765 2.00000
16 -20.6738 2.00000
17 -20.6727 2.00000
18 -20.6688 2.00000
19 -20.6592 2.00000
20 -20.2376 2.00000
21 -20.1770 2.00000
22 -20.1372 2.00000
23 -16.5718 2.00000
24 -11.8934 2.00000
25 -11.2791 2.00000
26 -11.0953 2.00000
27 -10.8287 2.00000
28 -10.7774 2.00000
29 -10.6271 2.00000
30 -10.3785 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
19.130 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
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 29683.11984-35099.69117 28864.89315 71.54817 -38.19551 -48.99411
Hartree 34070.00084-28789.74394 32878.70538 18.01496 -1.10593 14.31322
E(xc) -1328.74099 -1329.95070 -1327.52933 0.24735 -0.07474 -0.20537
Local -68009.83501 59618.52061-65970.35846 -86.15195 29.66727 14.91142
n-local 904.43125 906.12313 906.20549 0.26398 -1.82822 -1.28316
augment -25.43772 -19.51901 -23.36393 -0.49792 0.83546 3.00849
Kinetic 4562.31021 4550.43370 4506.93059 -3.91957 10.22666 17.59308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4050835 -19.2707232 -19.9604490 -0.4949796 -0.4750100 -0.6564292
in kB 0.3085753 -14.6796121 -15.2050156 -0.3770543 -0.3618423 -0.5000397
external PRESSURE = -9.8586841 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)
-----------------------------------------------------------------------------------
6.50780 7.79323 0.68585 -0.000540 0.011597 0.032188
6.51224 9.75554 4.81513 -0.004693 -0.017955 -0.037635
0.76052 7.78954 2.08633 -0.001437 -0.007431 -0.018782
0.76076 9.71592 3.44994 -0.012695 -0.008044 0.047993
6.56189 13.67864 4.73725 0.008702 -0.032112 -0.042121
0.78160 13.60866 3.32800 0.060518 0.011801 0.034198
6.51925 11.62587 0.70419 0.000565 0.029256 -0.024425
6.47817 5.81969 4.79091 0.003281 -0.005732 -0.012583
0.76284 11.61495 2.08398 -0.008691 -0.023141 -0.078265
0.72987 5.80153 3.40358 0.001977 0.006230 0.011772
2.44463 16.59612 5.64999 -0.278585 0.295495 0.001998
6.50990 7.80134 6.12637 0.007804 -0.011048 0.034923
6.51296 9.73096 10.16977 0.001590 -0.007775 -0.061126
0.76295 7.83003 7.51886 0.004312 -0.010924 -0.041593
0.76744 9.81662 8.80676 -0.009134 -0.041102 0.054707
6.52482 13.62862 10.27106 -0.032154 0.013856 0.015861
0.80976 13.72725 8.96594 0.088901 0.103802 -0.080518
6.52214 11.74029 6.10796 -0.012404 0.005155 0.047633
6.47834 5.80072 10.21379 0.004140 0.005574 -0.009951
0.76524 11.81841 7.50782 -0.015458 -0.067062 -0.011849
0.73270 5.82856 8.83256 0.004167 0.004970 0.011473
2.67556 7.79203 0.68571 0.005496 -0.013256 0.037858
2.67523 9.76895 4.81269 0.015121 -0.072078 -0.084444
4.59101 7.79706 2.08748 0.002344 0.000100 -0.018024
4.59689 9.72521 3.45372 0.018806 -0.000845 0.042503
2.71771 13.62081 4.65940 -0.038634 0.074224 0.038851
4.66601 13.63707 3.34338 -0.080415 0.034467 0.084620
2.69486 11.60300 0.74547 0.020256 -0.008235 0.050471
2.64576 5.81965 4.78912 -0.002117 -0.002475 -0.016757
4.62003 11.63137 2.09365 0.016896 -0.003919 -0.023246
4.56218 5.80822 3.40473 0.001300 0.004435 0.006011
2.67385 7.80783 6.11902 -0.002000 -0.039304 0.045014
2.67994 9.73158 10.17912 0.000616 -0.012362 -0.063473
4.58968 7.81130 7.51128 0.001323 -0.008053 -0.042060
4.59278 9.78265 8.80983 0.014384 -0.014712 0.067551
2.69527 13.57714 10.32822 0.087343 0.040519 -0.008688
4.58364 13.65507 8.93389 0.058798 -0.062693 0.066448
2.67571 11.74212 6.11484 0.011476 0.054859 0.039676
2.64789 5.80003 10.21544 0.000504 -0.005427 -0.011844
4.59912 11.75698 7.48830 0.008595 0.027594 -0.004748
4.56217 5.81864 8.83038 0.000369 -0.008430 0.016554
4.60364 16.68381 7.99999 -0.124061 0.041522 0.000832
2.69446 15.02046 5.61105 -0.063744 -0.251510 -0.204952
0.84936 14.94788 2.29742 -0.019832 -0.050756 0.016890
2.56501 4.51354 5.85853 0.000780 0.023392 0.012368
0.64641 4.48787 2.34305 0.006509 0.020163 -0.006469
2.79630 14.92178 0.50816 0.014924 -0.017694 0.042468
1.09838 15.24059 8.29414 -0.116307 -0.380545 0.075081
2.56317 4.49073 0.44316 0.005759 0.010301 0.006540
0.64913 4.53957 7.74271 0.004745 0.023275 -0.005612
6.57194 14.98993 5.78106 0.138020 0.135148 -0.023635
4.70174 14.97609 2.31561 0.019385 -0.056915 0.011166
6.39459 4.51491 5.86168 0.005888 0.010541 0.007519
4.48053 4.49671 2.34165 0.006353 0.016675 -0.004863
6.59255 14.95460 0.47936 0.016479 0.011368 -0.009500
4.54543 15.08136 8.04922 -0.046256 0.043250 -0.002102
6.39538 4.49114 0.44131 0.008519 0.015411 0.003091
4.48010 4.52543 7.74598 0.007126 0.013586 -0.006871
0.09158 15.02188 1.63177 -0.014491 0.038341 0.012724
7.15342 4.43929 6.51683 -0.001087 -0.001407 -0.004038
1.40357 4.40391 1.68839 -0.002144 0.003515 0.007239
2.02282 15.03863 1.14468 0.000972 0.004820 0.005869
0.36148 15.68018 7.83599 -0.120666 0.110612 -0.028481
7.15277 4.40684 1.09578 -0.004212 0.001298 -0.006211
1.41000 4.45244 7.09114 -0.001072 0.005440 0.005826
7.17483 15.74097 5.60137 -0.219680 -0.102837 -0.009103
3.93475 15.03652 1.65586 -0.000480 0.015273 0.007756
3.32356 4.43085 6.51268 -0.000030 0.007623 -0.003943
5.23787 4.41281 1.68709 -0.004596 0.000524 0.006325
5.83478 15.04796 1.14102 -0.015210 -0.000788 0.003529
3.32054 4.40863 1.09785 -0.002776 0.001047 -0.005992
5.23992 4.44415 7.09224 -0.001623 -0.001067 0.006142
3.29261 19.11461 7.12544 0.019851 0.892629 0.008816
3.63851 17.39027 6.67228 0.362875 0.068215 0.005845
6.08328 17.20752 7.75988 0.184003 -0.054935 0.146881
2.42029 17.25829 4.20996 0.213309 0.005109 -0.041941
4.08994 17.31107 9.36246 -0.151253 0.028990 -0.009526
0.97827 16.95055 6.21673 0.112795 -0.048725 0.012725
3.27996 20.08549 7.23613 -0.043925 -0.878618 -0.051984
4.67608 17.67806 5.65338 -0.125477 0.057910 -0.076578
-----------------------------------------------------------------------------------
total drift: 0.041083 0.055335 0.064651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6628107746 eV
energy without entropy= -445.6659726820 energy(sigma->0) = -445.66386474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.925 0.156 1.785
6 0.707 0.933 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.770
11 0.631 0.958 0.489 2.077
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.706
15 0.722 0.922 0.060 1.704
16 0.709 0.926 0.149 1.784
17 0.707 0.923 0.153 1.783
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.920 0.056 1.699
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.930 0.062 1.714
24 0.723 0.925 0.057 1.706
25 0.722 0.933 0.062 1.718
26 0.709 0.910 0.147 1.765
27 0.708 0.928 0.150 1.786
28 0.723 0.951 0.061 1.735
29 0.706 0.915 0.147 1.768
30 0.723 0.945 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.939 0.151 1.798
37 0.706 0.910 0.152 1.768
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.627 0.955 0.490 2.072
43 1.238 2.970 0.006 4.214
44 1.248 2.931 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.250 2.929 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.934 0.010 4.190
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.974 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.134 0.006 0.000 0.141
74 1.002 2.034 0.018 3.054
75 1.474 3.754 0.006 5.234
76 1.475 3.749 0.006 5.230
77 1.476 3.748 0.006 5.229
78 1.473 3.754 0.005 5.232
79 1.472 3.736 0.007 5.215
80 1.495 3.631 0.009 5.135
--------------------------------------------------
tot 61.81 110.45 4.99 177.26
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 713.054
User time (sec): 711.422
System time (sec): 1.632
Elapsed time (sec): 713.149
Maximum memory used (kb): 1596508.
Average memory used (kb): N/A
Minor page faults: 165260
Major page faults: 0
Voluntary context switches: 7585