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 2024.09.18 19:47:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.021 0.463 0.073- 3 2.31 12 2.36 22 2.38 18 2.40
2 0.018 0.544 0.431- 43 1.71 4 2.33 23 2.34 11 2.38
3 0.275 0.464 0.188- 1 2.31 10 2.33 4 2.34 20 2.37
4 0.268 0.541 0.308- 44 1.75 2 2.33 3 2.34 21 2.34
5 0.008 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.258 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.008 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.258 0.312 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.008 0.389 0.435- 10 2.34 29 2.34 16 2.37 11 2.39
10 0.258 0.389 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.014 0.467 0.557- 32 2.34 2 2.38 13 2.38 9 2.39
12 0.022 0.542 0.958- 45 1.71 14 2.31 1 2.36 33 2.38
13 0.260 0.471 0.690- 30 2.38 11 2.38 19 2.46 14 2.47
14 0.243 0.552 0.816- 41 1.79 12 2.31 31 2.34 13 2.47
15 0.258 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.008 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.258 0.312 0.685- 15 2.33 16 2.34 19 2.37
18 0.008 0.389 0.935- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.258 0.389 0.812- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.517 0.469 0.052- 48 2.00 3 2.37 37 2.40 22 2.40 31 2.50
21 0.519 0.543 0.431- 42 1.75 23 2.34 4 2.34 30 2.38
22 0.760 0.464 0.191- 29 2.32 23 2.33 1 2.38 20 2.40
23 0.768 0.542 0.306- 46 1.71 22 2.33 21 2.34 2 2.34
24 0.508 0.239 0.431- 6 2.29 25 2.29
25 0.758 0.239 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.508 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.758 0.312 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.508 0.389 0.435- 10 2.34 29 2.34 30 2.40
29 0.758 0.389 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.509 0.467 0.559- 32 2.34 21 2.38 13 2.38 28 2.40
31 0.493 0.555 0.940- 47 1.70 14 2.34 33 2.38 20 2.50
32 0.763 0.467 0.679- 11 2.34 30 2.34 33 2.43 38 2.44
33 0.760 0.533 0.842- 48 1.74 31 2.38 12 2.38 32 2.43
34 0.508 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.758 0.239 0.816- 54 1.67 34 2.29 36 2.33
36 0.758 0.312 0.685- 35 2.33 16 2.34 38 2.37
37 0.508 0.389 0.935- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.758 0.389 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.101 0.669 0.791- 41 1.64 55 2.04 57 2.04 59 2.06
40 0.507 0.666 0.477- 42 1.59 75 1.85 58 2.02 56 2.03
41 0.177 0.612 0.744- 39 1.64 14 1.79
42 0.523 0.604 0.506- 40 1.59 21 1.75
43 0.029 0.603 0.510- 60 0.99 2 1.71
44 0.275 0.599 0.222- 61 1.03 4 1.75
45 0.036 0.595 0.055- 62 1.02 12 1.71
46 0.773 0.595 0.207- 63 1.00 23 1.71
47 0.514 0.607 0.038- 64 1.00 31 1.70
48 0.715 0.478 0.933- 65 1.01 33 1.74 20 2.00
49 0.992 0.186 0.529- 68 0.97 5 1.73
50 0.245 0.186 0.217- 69 0.98 6 1.73
51 0.189 0.179 0.787- 70 0.99 15 1.64
52 0.794 0.185 0.226- 71 0.99 25 1.70
53 0.516 0.187 0.029- 72 0.99 34 1.70
54 0.824 0.183 0.751- 73 1.00 35 1.67
55 0.260 0.703 0.920- 39 2.04
56 0.666 0.698 0.348- 40 2.03
57 0.851 0.667 0.857- 39 2.04
58 0.525 0.710 0.631- 40 2.02
59 0.080 0.721 0.646- 39 2.06
60 0.072 0.600 0.595- 43 0.99
61 0.177 0.600 0.157- 44 1.03
62 0.930 0.598 0.112- 45 1.02
63 0.674 0.599 0.148- 46 1.00
64 0.421 0.608 0.103- 47 1.00
65 0.816 0.453 0.942- 48 1.01
66 0.188 0.658 0.459- 75 1.05
67 0.286 0.650 0.322- 75 1.08
68 0.003 0.151 0.489- 49 0.97
69 0.126 0.179 0.189- 50 0.98
70 0.062 0.175 0.771- 51 0.99
71 0.709 0.181 0.158- 52 0.99
72 0.415 0.184 0.086- 53 0.99
73 0.861 0.185 0.662- 54 1.00
74 0.261 0.712 0.384- 75 1.03
75 0.290 0.674 0.406- 74 1.03 66 1.05 67 1.08 40 1.85
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.021442490 0.462903180 0.073179500
0.018226330 0.544206050 0.430521770
0.275476930 0.463928120 0.187839080
0.268224410 0.540712870 0.307747930
0.008164850 0.239313950 0.430964290
0.258164850 0.239313950 0.315978890
0.008164850 0.312231310 0.061581430
0.258164850 0.312231310 0.185361750
0.008164850 0.388735440 0.435193880
0.258164850 0.388735440 0.311749300
0.014460800 0.467358220 0.556576200
0.021736210 0.542112000 0.958444720
0.260374980 0.470599930 0.690338290
0.243037030 0.551869240 0.815719840
0.258164850 0.239313950 0.815978890
0.008164850 0.312231310 0.561581430
0.258164850 0.312231310 0.685361750
0.008164850 0.388735440 0.935193880
0.258164850 0.388735440 0.811749300
0.517200850 0.469031330 0.051937680
0.519266330 0.543134920 0.431326250
0.759734540 0.464406210 0.191245900
0.768050030 0.541959020 0.306273650
0.508164850 0.239313950 0.430964290
0.758164850 0.239313950 0.315978890
0.508164850 0.312231310 0.061581430
0.758164850 0.312231310 0.185361750
0.508164850 0.388735440 0.435193880
0.758164850 0.388735440 0.311749300
0.509049330 0.467052450 0.559423030
0.492673620 0.555028550 0.940054120
0.763453760 0.466796320 0.679494880
0.760193720 0.532572000 0.842324960
0.508164850 0.239313950 0.930964290
0.758164850 0.239313950 0.815978890
0.758164850 0.312231310 0.685361750
0.508164850 0.388735440 0.935193880
0.758164850 0.388735440 0.811749300
0.101093820 0.669275250 0.791454080
0.507183340 0.665700840 0.477148110
0.176737840 0.612350310 0.744144200
0.523137130 0.604244880 0.506332260
0.028976350 0.602767670 0.509546670
0.274672080 0.599391410 0.222189460
0.035897350 0.595146870 0.055354160
0.773430530 0.594541960 0.207278140
0.513830620 0.606714910 0.038293260
0.714644510 0.477703920 0.933150390
0.992157080 0.185727870 0.528623050
0.245341150 0.185936050 0.216893320
0.188546630 0.179433680 0.786542230
0.793766870 0.185154100 0.226008160
0.516356440 0.186900340 0.028714740
0.824240490 0.182916140 0.750736090
0.259619500 0.703297790 0.919530570
0.666409300 0.698276190 0.348139900
0.851348660 0.667158660 0.856875990
0.525195970 0.710403660 0.630627050
0.080050080 0.721141590 0.645510640
0.071853560 0.599982850 0.595129510
0.177133410 0.599920220 0.156962820
0.930127610 0.597760020 0.111942370
0.673723380 0.598621140 0.148150700
0.421056840 0.607682010 0.103167750
0.815618540 0.452567370 0.942421000
0.188446660 0.657551920 0.458508030
0.285978980 0.650297380 0.322472420
0.003337640 0.151486930 0.488576190
0.125986840 0.178644930 0.189098580
0.062125500 0.174860010 0.771057110
0.708955930 0.180552690 0.158208410
0.415482880 0.183647790 0.085659500
0.861017830 0.184948190 0.662152820
0.260859480 0.712203420 0.384410910
0.290171660 0.673566200 0.405583130
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
----------------------------------------------------------------------------------------
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= 189
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 39
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)
0.02144249 0.46290318 0.07317950
0.01822633 0.54420605 0.43052177
0.27547693 0.46392812 0.18783908
0.26822441 0.54071287 0.30774793
0.00816485 0.23931395 0.43096429
0.25816485 0.23931395 0.31597889
0.00816485 0.31223131 0.06158143
0.25816485 0.31223131 0.18536175
0.00816485 0.38873544 0.43519388
0.25816485 0.38873544 0.31174930
0.01446080 0.46735822 0.55657620
0.02173621 0.54211200 0.95844472
0.26037498 0.47059993 0.69033829
0.24303703 0.55186924 0.81571984
0.25816485 0.23931395 0.81597889
0.00816485 0.31223131 0.56158143
0.25816485 0.31223131 0.68536175
0.00816485 0.38873544 0.93519388
0.25816485 0.38873544 0.81174930
0.51720085 0.46903133 0.05193768
0.51926633 0.54313492 0.43132625
0.75973454 0.46440621 0.19124590
0.76805003 0.54195902 0.30627365
0.50816485 0.23931395 0.43096429
0.75816485 0.23931395 0.31597889
0.50816485 0.31223131 0.06158143
0.75816485 0.31223131 0.18536175
0.50816485 0.38873544 0.43519388
0.75816485 0.38873544 0.31174930
0.50904933 0.46705245 0.55942303
0.49267362 0.55502855 0.94005412
0.76345376 0.46679632 0.67949488
0.76019372 0.53257200 0.84232496
0.50816485 0.23931395 0.93096429
0.75816485 0.23931395 0.81597889
0.75816485 0.31223131 0.68536175
0.50816485 0.38873544 0.93519388
0.75816485 0.38873544 0.81174930
0.10109382 0.66927525 0.79145408
0.50718334 0.66570084 0.47714811
0.17673784 0.61235031 0.74414420
0.52313713 0.60424488 0.50633226
0.02897635 0.60276767 0.50954667
0.27467208 0.59939141 0.22218946
0.03589735 0.59514687 0.05535416
0.77343053 0.59454196 0.20727814
0.51383062 0.60671491 0.03829326
0.71464451 0.47770392 0.93315039
0.99215708 0.18572787 0.52862305
0.24534115 0.18593605 0.21689332
0.18854663 0.17943368 0.78654223
0.79376687 0.18515410 0.22600816
0.51635644 0.18690034 0.02871474
0.82424049 0.18291614 0.75073609
0.25961950 0.70329779 0.91953057
0.66640930 0.69827619 0.34813990
0.85134866 0.66715866 0.85687599
0.52519597 0.71040366 0.63062705
0.08005008 0.72114159 0.64551064
0.07185356 0.59998285 0.59512951
0.17713341 0.59992022 0.15696282
0.93012761 0.59776002 0.11194237
0.67372338 0.59862114 0.14815070
0.42105684 0.60768201 0.10316775
0.81561854 0.45256737 0.94242100
0.18844666 0.65755192 0.45850803
0.28597898 0.65029738 0.32247242
0.00333764 0.15148693 0.48857619
0.12598684 0.17864493 0.18909858
0.06212550 0.17486001 0.77105711
0.70895593 0.18055269 0.15820841
0.41548288 0.18364779 0.08565950
0.86101783 0.18494819 0.66215282
0.26085948 0.71220342 0.38441091
0.29017166 0.67356620 0.40558313
position of ions in cartesian coordinates (Angst):
0.16431595 11.72357852 0.79306527
0.13967019 13.78267126 4.66567636
2.11100726 11.74953635 2.03566095
2.05543048 13.69420229 3.33514433
0.06256806 6.06091296 4.67047206
1.97834306 6.06091296 3.42434539
0.06256806 7.90763260 0.66737397
1.97834306 7.90763260 2.00881348
0.06256806 9.84519150 4.71630923
1.97834306 9.84519150 3.37850822
0.11081456 11.83640775 6.03176099
0.16656675 13.72963693 10.38691463
1.99527951 11.91850795 7.48137554
1.86241706 13.97675075 8.84016799
1.97834306 6.06091296 8.84297539
0.06256806 7.90763260 6.08600397
1.97834306 7.90763260 7.42744348
0.06256806 9.84519150 10.13493923
1.97834306 9.84519150 8.79713822
3.96336183 11.87878127 0.56286214
3.97918981 13.75554361 4.67439472
5.82192175 11.76164456 2.07258154
5.88564418 13.72576253 3.31916718
3.89411806 6.06091296 4.67047206
5.80989306 6.06091296 3.42434539
3.89411806 7.90763260 0.66737397
5.80989306 7.90763260 2.00881348
3.89411806 9.84519150 4.71630923
5.80989306 9.84519150 3.37850822
3.90089592 11.82866376 6.06261283
3.77540722 14.05676406 10.18761091
5.85042251 11.82217696 7.36386268
5.82544050 13.48802499 9.12849460
3.89411806 6.06091296 10.08910206
5.80989306 6.06091296 8.84297539
5.80989306 7.90763260 7.42744348
3.89411806 9.84519150 10.13493923
5.80989306 9.84519150 8.79713822
0.77469205 16.95019884 8.57719364
3.88659665 16.85967261 5.17097813
1.35435974 15.50850642 8.06448417
4.00885214 15.30322668 5.48725435
0.22204867 15.26581456 5.52208974
2.10483962 15.18030673 2.40792495
0.27508498 15.07280866 0.59988742
5.92687549 15.05748859 2.24632710
3.93753542 15.36578315 0.41499401
5.47639234 12.09842502 10.11279340
7.60299892 4.70378118 5.72882543
1.88007377 4.70905359 2.35052930
1.44485168 4.54437327 8.52396265
6.08271490 4.68924977 2.44930919
3.95689104 4.73347539 0.31118910
6.31623730 4.63257074 8.13592220
1.98949019 17.81186049 9.96519187
5.10676111 17.68468244 3.77288261
6.52396992 16.89659365 9.28618789
4.02462924 17.99182517 6.83426930
0.61343177 18.26377614 6.99556664
0.55062102 15.19528566 6.44957323
1.35739103 15.19369948 1.70104689
7.12766089 15.13898982 1.21314857
5.16280963 15.16079872 1.60554766
3.22660067 15.39027612 1.11805573
6.25016643 11.46181173 10.21326141
1.44408560 16.65329144 4.96897073
2.19148552 16.46956151 3.49471746
0.02557667 3.83658829 5.29482720
0.96544975 4.52439723 2.04931048
0.47607392 4.42853959 8.35614638
5.43280019 4.57271354 1.71454567
3.18388686 4.65110066 0.92831427
6.59806573 4.68403485 7.17592227
1.99899228 18.03740626 4.16596098
2.22361445 17.05887229 4.39540983
--------------------------------------------------------------------------------------------------------
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 477765. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8397. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2347
Maximum index for augmentation-charges 1515 (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 : 3150
total energy-change (2. order) : 0.1804467E+04 (-0.1021741E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35027.45771036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90500804
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00898811
eigenvalues EBANDS = -365.01825093
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1804.46681072 eV
energy without entropy = 1804.47579883 energy(sigma->0) = 1804.46980676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1923231E+04 (-0.1847082E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35027.45771036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90500804
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04695289
eigenvalues EBANDS = -2288.30544493
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.76444227 eV
energy without entropy = -118.81139516 energy(sigma->0) = -118.78009323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.2901167E+03 (-0.2865408E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35027.45771036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90500804
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04655042
eigenvalues EBANDS = -2578.42175280
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88115261 eV
energy without entropy = -408.92770304 energy(sigma->0) = -408.89666942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.1305289E+02 (-0.1300092E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35027.45771036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90500804
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04904888
eigenvalues EBANDS = -2591.47714029
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.93404165 eV
energy without entropy = -421.98309053 energy(sigma->0) = -421.95039128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) :-0.4752453E+00 (-0.4750095E+00)
number of electron 299.0000354 magnetization 0.4041536
augmentation part -2.4432839 magnetization 0.4008058
Broyden mixing:
rms(total) = 0.40041E+01 rms(broyden)= 0.40017E+01
rms(prec ) = 0.41495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35027.45771036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90500804
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04921334
eigenvalues EBANDS = -2591.95255002
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.40928692 eV
energy without entropy = -422.45850026 energy(sigma->0) = -422.42569136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) : 0.2545632E+02 (-0.1045550E+02)
number of electron 299.0000305 magnetization 0.3645941
augmentation part -3.9818696 magnetization 0.3502928
Broyden mixing:
rms(total) = 0.23669E+01 rms(broyden)= 0.23662E+01
rms(prec ) = 0.23962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
1.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35372.77924887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.86641005
PAW double counting = 16533.76961486 -15863.69283031
entropy T*S EENTRO = 0.06348438
eigenvalues EBANDS = -2236.56984282
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.95297126 eV
energy without entropy = -397.01645564 energy(sigma->0) = -396.97413272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.2605997E+00 (-0.1432959E+01)
number of electron 299.0000301 magnetization 0.3224659
augmentation part -4.4960559 magnetization 0.3006077
Broyden mixing:
rms(total) = 0.10834E+01 rms(broyden)= 0.10832E+01
rms(prec ) = 0.11090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
1.2059 1.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35451.42953773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.06351061
PAW double counting = 23816.09542408 -23147.03507449
entropy T*S EENTRO = 0.06696794
eigenvalues EBANDS = -2161.84310341
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.69237155 eV
energy without entropy = -396.75933949 energy(sigma->0) = -396.71469419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) : 0.6308860E+00 (-0.2315523E+00)
number of electron 299.0000305 magnetization 0.2672890
augmentation part -4.3019457 magnetization 0.2396066
Broyden mixing:
rms(total) = 0.50126E+00 rms(broyden)= 0.50121E+00
rms(prec ) = 0.51434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.3544 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35484.11425191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.97193654
PAW double counting = 26996.29950597 -26327.48373183
entropy T*S EENTRO = 0.06312907
eigenvalues EBANDS = -2130.18751487
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06148558 eV
energy without entropy = -396.12461465 energy(sigma->0) = -396.08252860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.1444150E+00 (-0.7304670E-01)
number of electron 299.0000305 magnetization 0.2412346
augmentation part -4.2150876 magnetization 0.2111734
Broyden mixing:
rms(total) = 0.12496E+00 rms(broyden)= 0.12492E+00
rms(prec ) = 0.13315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.5438 1.0727 1.0727 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35550.07081884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.74346673
PAW double counting = 29469.73915766 -28801.52527297
entropy T*S EENTRO = 0.05834093
eigenvalues EBANDS = -2067.25138549
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91707054 eV
energy without entropy = -395.97541147 energy(sigma->0) = -395.93651751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.2116782E-02 (-0.3204036E-01)
number of electron 299.0000303 magnetization 0.2268327
augmentation part -4.2570578 magnetization 0.1919777
Broyden mixing:
rms(total) = 0.10769E+00 rms(broyden)= 0.10765E+00
rms(prec ) = 0.11249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.6007 1.1017 1.1017 0.9902 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35567.87261762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43340511
PAW double counting = 29744.76802173 -29076.59131176
entropy T*S EENTRO = 0.05591908
eigenvalues EBANDS = -2050.10204531
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91918732 eV
energy without entropy = -395.97510640 energy(sigma->0) = -395.93782701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2746831E-02 (-0.4949198E-02)
number of electron 299.0000304 magnetization 0.2073517
augmentation part -4.2689696 magnetization 0.1729516
Broyden mixing:
rms(total) = 0.87942E-01 rms(broyden)= 0.87935E-01
rms(prec ) = 0.92093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.6077 1.1767 1.1767 0.8560 0.8560 0.7600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35572.58565646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.48421819
PAW double counting = 29741.18441056 -29072.95678642
entropy T*S EENTRO = 0.05512730
eigenvalues EBANDS = -2045.48719511
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91644049 eV
energy without entropy = -395.97156779 energy(sigma->0) = -395.93481625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) : 0.5616427E-02 (-0.1259096E-02)
number of electron 299.0000304 magnetization 0.1713083
augmentation part -4.2574149 magnetization 0.1366643
Broyden mixing:
rms(total) = 0.50484E-01 rms(broyden)= 0.50481E-01
rms(prec ) = 0.54293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.8042 2.1532 0.9969 0.9969 1.0169 1.0169 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35577.75631986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.49535019
PAW double counting = 29624.87105212 -28956.59861227
entropy T*S EENTRO = 0.05463857
eigenvalues EBANDS = -2040.36637426
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91082406 eV
energy without entropy = -395.96546263 energy(sigma->0) = -395.92903692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.2863059E-02 (-0.1460204E-02)
number of electron 299.0000304 magnetization 0.1536852
augmentation part -4.2485390 magnetization 0.1203793
Broyden mixing:
rms(total) = 0.22530E-01 rms(broyden)= 0.22521E-01
rms(prec ) = 0.25782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.8746 2.4934 1.0464 1.0464 0.8367 0.8367 0.9524 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35587.76997031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.56469317
PAW double counting = 29509.71239883 -28841.38138796
entropy T*S EENTRO = 0.05371852
eigenvalues EBANDS = -2030.47685470
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90796100 eV
energy without entropy = -395.96167952 energy(sigma->0) = -395.92586718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) :-0.2151655E-03 (-0.8483596E-03)
number of electron 299.0000304 magnetization 0.1480975
augmentation part -4.2384784 magnetization 0.1149416
Broyden mixing:
rms(total) = 0.22615E-01 rms(broyden)= 0.22610E-01
rms(prec ) = 0.24544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.7270 2.5888 0.8782 0.8782 1.0505 1.0505 0.9352 0.6871 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35591.19465020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.54593480
PAW double counting = 29477.33810765 -28808.98231987
entropy T*S EENTRO = 0.05336629
eigenvalues EBANDS = -2027.05805629
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90817617 eV
energy without entropy = -395.96154246 energy(sigma->0) = -395.92596493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) :-0.4175959E-03 (-0.4073203E-03)
number of electron 299.0000304 magnetization 0.1276290
augmentation part -4.2410401 magnetization 0.0948026
Broyden mixing:
rms(total) = 0.13685E-01 rms(broyden)= 0.13681E-01
rms(prec ) = 0.15937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
3.0139 2.4904 1.1263 1.1263 0.8468 0.8468 0.8247 0.8247 0.8337 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35592.34669060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.57272608
PAW double counting = 29506.60906292 -28838.26203275
entropy T*S EENTRO = 0.05340770
eigenvalues EBANDS = -2025.92450856
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90859376 eV
energy without entropy = -395.96200146 energy(sigma->0) = -395.92639633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.6589988E-03 (-0.3077938E-03)
number of electron 299.0000304 magnetization 0.1116362
augmentation part -4.2439842 magnetization 0.0796476
Broyden mixing:
rms(total) = 0.96107E-02 rms(broyden)= 0.96091E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.7078 2.7078 1.6479 0.8913 0.8913 1.2259 0.9809 0.9809 0.9863 0.6766
0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35596.89014479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.63566773
PAW double counting = 29549.13113130 -28880.78511277
entropy T*S EENTRO = 0.05323164
eigenvalues EBANDS = -2021.44346732
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90925276 eV
energy without entropy = -395.96248440 energy(sigma->0) = -395.92699664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.1430911E-02 (-0.4022451E-03)
number of electron 299.0000304 magnetization 0.1006205
augmentation part -4.2475174 magnetization 0.0699264
Broyden mixing:
rms(total) = 0.73189E-02 rms(broyden)= 0.73151E-02
rms(prec ) = 0.83645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.8060 2.7091 1.7684 1.1918 0.8977 0.8977 0.9277 0.9277 0.9098 0.6099
0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35599.30640373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.65595138
PAW double counting = 29572.77569318 -28904.43747727
entropy T*S EENTRO = 0.05335473
eigenvalues EBANDS = -2019.04124341
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91068367 eV
energy without entropy = -395.96403840 energy(sigma->0) = -395.92846858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.8007792E-03 (-0.1686233E-03)
number of electron 299.0000304 magnetization 0.0897291
augmentation part -4.2476923 magnetization 0.0602028
Broyden mixing:
rms(total) = 0.65359E-02 rms(broyden)= 0.65347E-02
rms(prec ) = 0.72853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
3.0744 2.6692 1.7251 1.0418 1.0418 0.7783 0.7783 0.9490 0.9490 1.0623
0.9575 0.6262 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35600.86082061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.66650717
PAW double counting = 29574.90822794 -28906.56898237
entropy T*S EENTRO = 0.05344314
eigenvalues EBANDS = -2017.49930118
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91148445 eV
energy without entropy = -395.96492760 energy(sigma->0) = -395.92929883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.9046923E-03 (-0.2108143E-03)
number of electron 299.0000304 magnetization 0.0758021
augmentation part -4.2468602 magnetization 0.0479836
Broyden mixing:
rms(total) = 0.52483E-02 rms(broyden)= 0.52471E-02
rms(prec ) = 0.57998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.8377 2.8377 1.5780 1.5780 1.3067 1.3067 1.0561 1.0561 0.8477 0.8477
0.9296 0.6759 0.6759 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35602.14174052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.67190888
PAW double counting = 29571.23078953 -28902.89216460
entropy T*S EENTRO = 0.05366328
eigenvalues EBANDS = -2016.22428716
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91238914 eV
energy without entropy = -395.96605242 energy(sigma->0) = -395.93027690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1161371E-02 (-0.4725285E-03)
number of electron 299.0000304 magnetization 0.0647514
augmentation part -4.2464012 magnetization 0.0397838
Broyden mixing:
rms(total) = 0.48525E-02 rms(broyden)= 0.48501E-02
rms(prec ) = 0.52151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
3.1127 3.1127 2.4194 2.4194 1.0728 1.0728 1.0992 1.0992 0.8483 0.8483
0.9456 0.7069 0.7069 0.6249 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35603.36682191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.67311767
PAW double counting = 29565.29795716 -28896.96012786
entropy T*S EENTRO = 0.05407653
eigenvalues EBANDS = -2015.00119355
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91355052 eV
energy without entropy = -395.96762705 energy(sigma->0) = -395.93157603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.6229423E-03 (-0.3604100E-03)
number of electron 299.0000304 magnetization 0.0535807
augmentation part -4.2459812 magnetization 0.0318194
Broyden mixing:
rms(total) = 0.45715E-02 rms(broyden)= 0.45694E-02
rms(prec ) = 0.48135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
4.8868 4.8868 2.3842 2.3842 1.0863 1.0863 1.1148 1.1148 0.8713 0.8713
1.0387 0.8514 0.8514 0.7099 0.6285 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35604.18637244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.67206600
PAW double counting = 29558.11882153 -28889.78007742
entropy T*S EENTRO = 0.05451188
eigenvalues EBANDS = -2014.18256446
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91417346 eV
energy without entropy = -395.96868534 energy(sigma->0) = -395.93234408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.2555877E-03 (-0.4130302E-03)
number of electron 299.0000304 magnetization 0.0450648
augmentation part -4.2453378 magnetization 0.0271854
Broyden mixing:
rms(total) = 0.39886E-02 rms(broyden)= 0.39858E-02
rms(prec ) = 0.41370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.6988 4.0557 2.5425 2.4031 1.1746 1.1746 1.0901 1.0901 1.0694 0.8455
0.8455 0.8741 0.8741 0.7072 0.7072 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35604.85482704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.67207208
PAW double counting = 29551.84387650 -28883.50467849
entropy T*S EENTRO = 0.05504720
eigenvalues EBANDS = -2013.51536074
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91442905 eV
energy without entropy = -395.96947625 energy(sigma->0) = -395.93277811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.6038265E-04 (-0.2230548E-03)
number of electron 299.0000304 magnetization 0.0321112
augmentation part -4.2454666 magnetization 0.0175507
Broyden mixing:
rms(total) = 0.34152E-02 rms(broyden)= 0.34130E-02
rms(prec ) = 0.35425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
8.9184 3.5939 3.3663 2.6245 1.6321 1.1791 1.0703 1.0703 1.0583 1.0583
0.8621 0.8621 0.8740 0.8740 0.7404 0.6710 0.6211 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23548.18381756
-Hartree energ DENC = -35605.42939775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.67989772
PAW double counting = 29553.29428330 -28884.95553664
entropy T*S EENTRO = 0.05546719
eigenvalues EBANDS = -2012.94864470
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91448943 eV
energy without entropy = -395.96995662 energy(sigma->0) = -395.93297849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------