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 2024.09.14 23:16:45
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 = 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 0.99 0.32 0.72
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 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 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 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 = 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 = 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 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 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 0.017 0.467 0.076- 3 2.35 22 2.41 12 2.42 18 2.46
2 0.000 0.547 0.442- 43 1.67 11 2.36 4 2.36 23 2.37
3 0.267 0.467 0.197- 10 2.33 1 2.35 4 2.38 20 2.39
4 0.250 0.549 0.317- 44 1.69 2 2.36 21 2.37 3 2.38
5 0.000 0.238 0.432- 50 1.75 16 2.26 6 2.30 25 2.31
6 0.250 0.238 0.317- 51 1.68 8 2.29 5 2.30 24 2.31
7 0.000 0.311 0.063- 18 2.33 27 2.36 8 2.37
8 0.250 0.311 0.186- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.388 0.436- 16 2.33 10 2.35 11 2.36 29 2.36
10 0.250 0.388 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.005 0.467 0.561- 2 2.36 32 2.36 9 2.36 13 2.40
12 0.008 0.550 0.955- 45 1.69 14 2.33 33 2.38 1 2.42
13 0.251 0.472 0.694- 30 2.40 11 2.40 19 2.44 14 2.45
14 0.245 0.555 0.823- 41 1.70 12 2.33 31 2.34 13 2.45
15 0.250 0.238 0.817- 52 1.69 17 2.29 34 2.31
16 0.000 0.311 0.563- 5 2.26 9 2.33 36 2.36 17 2.37
17 0.250 0.311 0.686- 15 2.29 19 2.31 16 2.37
18 0.000 0.388 0.936- 7 2.33 19 2.35 38 2.36 1 2.46
19 0.250 0.388 0.813- 17 2.31 18 2.35 37 2.36 13 2.44
20 0.509 0.469 0.062- 48 2.11 3 2.39 37 2.39 22 2.39 31 2.42
21 0.505 0.555 0.437- 42 1.72 23 2.35 4 2.37 30 2.46
22 0.754 0.466 0.195- 29 2.33 23 2.34 20 2.39 1 2.41
23 0.754 0.547 0.314- 46 1.70 22 2.34 21 2.35 2 2.37
24 0.500 0.238 0.432- 53 1.65 25 2.30 6 2.31
25 0.750 0.238 0.317- 54 1.72 27 2.29 24 2.30 5 2.31
26 0.500 0.311 0.063- 34 2.26 37 2.33 8 2.36 27 2.37
27 0.750 0.311 0.186- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.388 0.436- 29 2.35 10 2.36 30 2.44
29 0.750 0.388 0.313- 27 2.31 22 2.33 28 2.35 9 2.36
30 0.498 0.471 0.561- 32 2.37 13 2.40 28 2.44 21 2.46
31 0.484 0.555 0.954- 47 1.68 14 2.34 33 2.39 20 2.42
32 0.751 0.468 0.681- 11 2.36 30 2.37 33 2.42 38 2.45
33 0.747 0.535 0.847- 48 1.74 12 2.38 31 2.39 32 2.42
34 0.500 0.238 0.932- 55 1.71 26 2.26 35 2.30 15 2.31
35 0.750 0.238 0.817- 56 1.65 36 2.29 34 2.30
36 0.750 0.311 0.686- 35 2.29 38 2.31 16 2.36
37 0.500 0.388 0.936- 26 2.33 38 2.35 19 2.36 20 2.39
38 0.750 0.388 0.813- 36 2.31 37 2.35 18 2.36 32 2.45
39 0.194 0.681 0.783- 41 1.62 49 1.68 59 2.04 57 2.04
40 0.570 0.681 0.475- 74 1.59 42 1.63 58 2.02 60 2.06
41 0.240 0.617 0.754- 39 1.62 14 1.70
42 0.523 0.618 0.507- 40 1.63 21 1.72
43 0.994 0.595 0.553- 61 0.98 2 1.67
44 0.253 0.602 0.218- 62 1.01 4 1.69
45 0.010 0.605 0.051- 63 1.01 12 1.69
46 0.760 0.600 0.214- 64 1.01 23 1.70
47 0.501 0.607 0.054- 65 1.02 31 1.68
48 0.718 0.478 0.938- 66 1.00 33 1.74 20 2.11
49 0.261 0.725 0.674- 75 1.46 39 1.68
50 0.002 0.181 0.528- 67 0.98 5 1.75
51 0.257 0.178 0.240- 68 0.99 6 1.68
52 0.241 0.180 0.731- 69 0.99 15 1.69
53 0.516 0.196 0.549- 70 0.99 24 1.65
54 0.737 0.182 0.221- 71 0.97 25 1.72
55 0.489 0.182 0.025- 72 0.99 34 1.71
56 0.806 0.177 0.764- 73 0.98 35 1.65
57 0.351 0.712 0.917- 39 2.04
58 0.422 0.711 0.337- 40 2.02
59 0.940 0.694 0.817- 39 2.04
60 0.823 0.694 0.428- 40 2.06
61 0.946 0.631 0.529- 43 0.98
62 0.154 0.605 0.158- 44 1.01
63 0.909 0.607 0.111- 45 1.01
64 0.658 0.604 0.157- 46 1.01
65 0.403 0.610 0.117- 47 1.02
66 0.822 0.454 0.944- 48 1.00
67 0.022 0.146 0.486- 50 0.98
68 0.323 0.177 0.162- 51 0.99
69 0.148 0.179 0.670- 52 0.99
70 0.421 0.189 0.608- 53 0.99
71 0.760 0.146 0.255- 54 0.97
72 0.588 0.178 0.081- 55 0.99
73 0.853 0.175 0.680- 56 0.98
74 0.557 0.720 0.593- 40 1.59
75 0.140 0.730 0.573- 49 1.46
LATTYP: Found a triclinic cell.
ALAT = 26.6357100509
B/A-ratio = 0.4070097534
C/A-ratio = 0.2917079618
COS(alpha) = 0.0041544356
COS(beta) = 0.0065838583
COS(gamma) = 0.3976393388
Lattice vectors:
A1 = ( 0.1753657400, 24.3293544700, 10.8403324600)
A2 = ( 0.0450382100, -0.1109498400, 10.8403324600)
A3 = ( 7.7698486900, 0.0000000000, 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The constrained 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 : 2058.5517
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
position of ions in fractional coordinates (direct lattice)
0.017350180 0.467290700 0.075777270
0.000425310 0.547341590 0.441571650
0.266568090 0.467018690 0.197141800
0.250487120 0.549035940 0.316910210
0.000290870 0.238090380 0.432090110
0.250290870 0.238090380 0.317104710
0.000290870 0.311007740 0.062707250
0.250290870 0.311007740 0.186487570
0.000290870 0.387511870 0.436319700
0.250290870 0.387511870 0.312875120
0.004801590 0.467358520 0.560954140
0.007989530 0.550245970 0.955209130
0.250552720 0.472022730 0.694211640
0.244569720 0.554974070 0.823181280
0.250290870 0.238090380 0.817104710
0.000290870 0.311007740 0.562707250
0.250290870 0.311007740 0.686487570
0.000290870 0.387511870 0.936319700
0.250290870 0.387511870 0.812875120
0.509323130 0.468576200 0.061665990
0.504786770 0.554719830 0.436514470
0.754345310 0.466452570 0.194712690
0.754186930 0.546898490 0.313702190
0.500290870 0.238090380 0.432090110
0.750290870 0.238090380 0.317104710
0.500290870 0.311007740 0.062707250
0.750290870 0.311007740 0.186487570
0.500290870 0.387511870 0.436319700
0.750290870 0.387511870 0.312875120
0.497532840 0.471312570 0.561027600
0.483758650 0.554548380 0.954246270
0.751190660 0.468308590 0.681068940
0.746901290 0.535155910 0.847056240
0.500290870 0.238090380 0.932090110
0.750290870 0.238090380 0.817104710
0.750290870 0.311007740 0.686487570
0.500290870 0.387511870 0.936319700
0.750290870 0.387511870 0.812875120
0.194351250 0.680780300 0.782816830
0.569731600 0.681152490 0.475144110
0.239832510 0.617080960 0.753816410
0.523218950 0.618032260 0.506681350
0.993575480 0.594941390 0.553139030
0.253186660 0.601984640 0.217728220
0.009683930 0.605075160 0.051070730
0.759689600 0.600095980 0.214073720
0.500828710 0.607107300 0.054386960
0.717831050 0.477773580 0.937760770
0.260562460 0.724805250 0.674153510
0.002277660 0.181001880 0.528177270
0.256723870 0.177987410 0.240048920
0.241391320 0.180002780 0.731227070
0.516450030 0.195894040 0.548898620
0.737484970 0.182149510 0.220567240
0.488551330 0.182322190 0.025377420
0.805563300 0.176729560 0.764110250
0.351169010 0.711548470 0.916567930
0.422189700 0.710813390 0.337307020
0.939689640 0.694087420 0.817420190
0.823183520 0.694153500 0.427857280
0.946229600 0.630622610 0.529112980
0.153642150 0.604998840 0.158454700
0.908879070 0.606617970 0.110767620
0.657821600 0.604138910 0.157408340
0.402988850 0.609546060 0.116627690
0.822210710 0.453857880 0.944364650
0.021912290 0.146157980 0.485670630
0.322977540 0.176931250 0.161793140
0.147830780 0.178964580 0.669659380
0.421061330 0.189122080 0.607566020
0.759900760 0.146306890 0.255323150
0.587855500 0.178443890 0.081458580
0.852921250 0.174959850 0.679841670
0.556619380 0.720108260 0.593444000
0.139513350 0.729799780 0.572723220
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: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042900878 -0.000228768 -0.000180581 0.333333333 -0.000000000 0.000000000
0.000000000 0.040916021 0.000418772 0.000000000 1.000000000 -0.000000000
0.000000000 0.000000000 0.046124047 0.000000000 0.000000000 0.500000000
Length of vectors
0.042901868 0.040918164 0.046124047
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
0.333333 0.000000 -0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042901 -0.000229 -0.000181 2.000000
0.000000 0.000000 0.046124 1.000000
0.042901 -0.000229 0.045943 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195
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 = 259200
max r-space proj IRMAX = 1437 max aug-charges IRDMAX= 4409
dimension x,y,z NGX = 40 NGY = 120 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 240 NGZF= 108
support grid NGXF= 80 NGYF= 240 NGZF= 108
ions per type = 40 16 4 13 2
NGX,Y,Z is equivalent to a cutoff of 8.56, 8.16, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.12, 16.32, 16.56 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. 12.67 39.86 17.68*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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= -0.138E-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 19.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 311.0000 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. = 27.45 185.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.871915 1.647681 10.343646 0.760237
Thomas-Fermi vector in A = 1.991091
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 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 : 2058.55
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04290088 -0.00022877 -0.00018058 0.333
0.00000000 0.00000000 0.04612405 0.167
0.04290088 -0.00022877 0.04594347 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 -0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.01735018 0.46729070 0.07577727
0.00042531 0.54734159 0.44157165
0.26656809 0.46701869 0.19714180
0.25048712 0.54903594 0.31691021
0.00029087 0.23809038 0.43209011
0.25029087 0.23809038 0.31710471
0.00029087 0.31100774 0.06270725
0.25029087 0.31100774 0.18648757
0.00029087 0.38751187 0.43631970
0.25029087 0.38751187 0.31287512
0.00480159 0.46735852 0.56095414
0.00798953 0.55024597 0.95520913
0.25055272 0.47202273 0.69421164
0.24456972 0.55497407 0.82318128
0.25029087 0.23809038 0.81710471
0.00029087 0.31100774 0.56270725
0.25029087 0.31100774 0.68648757
0.00029087 0.38751187 0.93631970
0.25029087 0.38751187 0.81287512
0.50932313 0.46857620 0.06166599
0.50478677 0.55471983 0.43651447
0.75434531 0.46645257 0.19471269
0.75418693 0.54689849 0.31370219
0.50029087 0.23809038 0.43209011
0.75029087 0.23809038 0.31710471
0.50029087 0.31100774 0.06270725
0.75029087 0.31100774 0.18648757
0.50029087 0.38751187 0.43631970
0.75029087 0.38751187 0.31287512
0.49753284 0.47131257 0.56102760
0.48375865 0.55454838 0.95424627
0.75119066 0.46830859 0.68106894
0.74690129 0.53515591 0.84705624
0.50029087 0.23809038 0.93209011
0.75029087 0.23809038 0.81710471
0.75029087 0.31100774 0.68648757
0.50029087 0.38751187 0.93631970
0.75029087 0.38751187 0.81287512
0.19435125 0.68078030 0.78281683
0.56973160 0.68115249 0.47514411
0.23983251 0.61708096 0.75381641
0.52321895 0.61803226 0.50668135
0.99357548 0.59494139 0.55313903
0.25318666 0.60198464 0.21772822
0.00968393 0.60507516 0.05107073
0.75968960 0.60009598 0.21407372
0.50082871 0.60710730 0.05438696
0.71783105 0.47777358 0.93776077
0.26056246 0.72480525 0.67415351
0.00227766 0.18100188 0.52817727
0.25672387 0.17798741 0.24004892
0.24139132 0.18000278 0.73122707
0.51645003 0.19589404 0.54889862
0.73748497 0.18214951 0.22056724
0.48855133 0.18232219 0.02537742
0.80556330 0.17672956 0.76411025
0.35116901 0.71154847 0.91656793
0.42218970 0.71081339 0.33730702
0.93968964 0.69408742 0.81742019
0.82318352 0.69415350 0.42785728
0.94622960 0.63062261 0.52911298
0.15364215 0.60499884 0.15845470
0.90887907 0.60661797 0.11076762
0.65782160 0.60413891 0.15740834
0.40298885 0.60954606 0.11662769
0.82221071 0.45385788 0.94436465
0.02191229 0.14615798 0.48567063
0.32297754 0.17693125 0.16179314
0.14783078 0.17896458 0.66965938
0.42106133 0.18912208 0.60756602
0.75990076 0.14630689 0.25532315
0.58785550 0.17844389 0.08145858
0.85292125 0.17495985 0.67984167
0.55661938 0.72010826 0.59344400
0.13951335 0.72979978 0.57272322
position of ions in cartesian coordinates (Angst):
0.19912199 11.41231943 0.82145080
0.09452587 13.32820272 4.78678349
2.14093803 11.39220605 2.13708265
2.03207459 13.38344431 3.43541204
0.05275031 5.77106101 4.68400045
1.99003375 5.78381862 3.43752048
0.04561711 7.59416645 0.67976744
1.99365413 7.58043304 2.02158726
0.07241454 9.42249843 4.72985061
2.00931699 9.43619458 3.39167032
0.12348168 11.36014668 6.08092937
0.17681055 13.34219865 10.35478454
2.03954033 11.45935649 7.52548498
2.00967273 13.47240332 8.92355875
2.01255285 5.72834370 8.85768671
0.06813621 7.53869153 6.09993367
2.01617323 7.52495812 7.44175349
0.09493364 9.36702351 10.15001684
2.03183609 9.38071966 8.81183655
4.02120936 11.44530309 0.66847983
4.01407192 13.50909024 4.73196198
5.93071004 11.37863942 2.11075029
5.94532284 13.33156031 3.40063603
3.93767466 5.77106101 4.68400045
5.87495809 5.78381862 3.43752048
3.93054145 7.59416645 0.67976744
5.87857847 7.58043304 2.02158726
3.95733888 9.42249843 4.72985061
5.89424133 9.43619458 3.39167032
3.95244757 11.45677671 6.08172570
3.87398198 13.44745769 10.34434682
5.92834539 11.37003996 7.38301374
5.91120545 12.98539254 9.18237125
3.96019376 5.71558609 10.10416668
5.89747720 5.72834370 8.85768671
5.90109758 7.52495812 7.44175349
3.97985799 9.36702351 10.15001684
5.91676044 9.38071966 8.81183655
1.63406089 16.55162430 8.48599469
4.53690089 16.59485697 5.15072012
1.97783549 14.99801064 8.17162050
4.16869871 15.04868029 5.49259429
7.82238078 14.47917793 5.99621098
2.05548330 14.68853088 2.36024629
0.15640076 14.78255475 0.55362369
5.99052377 14.64277692 2.32063030
3.97293558 14.83185294 0.58957273
5.68194076 11.57288728 10.16563851
2.14935563 17.63966365 7.30804818
0.06507476 4.36513984 5.72561720
2.02871366 4.32343307 2.60221010
1.93196651 4.31819319 7.92674454
4.06299039 4.72680974 5.95024353
5.76381968 4.42731755 2.39102221
3.82087447 4.45319419 0.27509967
6.31655184 4.23454632 8.28320915
2.86254501 17.28876807 9.93590108
3.38818035 17.33507140 3.65652024
7.42852016 16.87301512 8.86110662
6.50574863 16.91785208 4.63811516
7.45807861 15.35390349 5.73576061
1.27976078 14.76877523 1.71770163
7.14590065 14.81363814 1.20075783
5.19699962 14.74787438 1.70635874
3.21585572 14.88455137 1.26428293
6.49013548 10.98764759 10.23722677
0.21117732 3.51826043 5.26483110
2.53983250 4.30630267 1.75389143
1.20210706 4.29965019 7.25933031
3.32359432 4.55479183 6.58621765
5.93488104 3.54745685 2.76778783
4.59447319 4.35218516 0.88303809
6.68048999 4.20064365 7.36970972
4.44542595 17.53382249 6.43313026
1.20490505 17.77298516 6.20851011
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37411
k-point 2 : 0.3333 0.0000-0.0000 plane waves: 37364
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 37418
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 37372
maximum and minimum number of plane-waves per node : 37418 37364
maximum number of plane-waves: 37418
maximum index in each direction:
IXMAX= 12 IYMAX= 39 IZMAX= 17
IXMIN= -13 IYMIN= -39 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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 160 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 287426. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7016. kBytes
fftplans : 24923. kBytes
grid : 67261. kBytes
one-center: 230. kBytes
wavefun : 157996. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 79 NGZ = 35
(NGX = 80 NGY =240 NGZ =108)
gives a total of 69125 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 311.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1475 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.139
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.1936081E+04 (-0.1084359E+05)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -31673.58278377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.95886601
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01068488
eigenvalues EBANDS = -397.42661390
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1936.08072972 eV
energy without entropy = 1936.09141460 energy(sigma->0) = 1936.08429134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2045208E+04 (-0.1962334E+04)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -31673.58278377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.95886601
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.00825748
eigenvalues EBANDS = -2442.63706651
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.12729549 eV
energy without entropy = -109.11903801 energy(sigma->0) = -109.12454299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.3048068E+03 (-0.3012276E+03)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -31673.58278377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.95886601
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01709766
eigenvalues EBANDS = -2747.43506425
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93413341 eV
energy without entropy = -413.91703575 energy(sigma->0) = -413.92843419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.1283218E+02 (-0.1276760E+02)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -31673.58278377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.95886601
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01594210
eigenvalues EBANDS = -2760.26840243
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76631603 eV
energy without entropy = -426.75037393 energy(sigma->0) = -426.76100200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.5350171E+00 (-0.5334163E+00)
number of electron 311.0000129 magnetization
augmentation part 2.3568907 magnetization
Broyden mixing:
rms(total) = 0.41221E+01 rms(broyden)= 0.41173E+01
rms(prec ) = 0.42796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -31673.58278377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.95886601
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01572550
eigenvalues EBANDS = -2760.80363612
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.30133312 eV
energy without entropy = -427.28560762 energy(sigma->0) = -427.29609129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.2722050E+02 (-0.1162598E+02)
number of electron 311.0000127 magnetization
augmentation part 0.4800513 magnetization
Broyden mixing:
rms(total) = 0.24447E+01 rms(broyden)= 0.24438E+01
rms(prec ) = 0.24726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32043.22296898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.76382355
PAW double counting = 17982.23774757 -17325.15580896
entropy T*S EENTRO = -0.01375377
eigenvalues EBANDS = -2380.65278529
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.08083392 eV
energy without entropy = -400.06708016 energy(sigma->0) = -400.07624933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.5207921E-01 (-0.1567087E+01)
number of electron 311.0000129 magnetization
augmentation part -0.0689247 magnetization
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10997E+01
rms(prec ) = 0.11254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.1802 1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32111.46273032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.66422214
PAW double counting = 25465.04888828 -24808.58863976
entropy T*S EENTRO = -0.01100722
eigenvalues EBANDS = -2316.74655820
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.13291313 eV
energy without entropy = -400.12190591 energy(sigma->0) = -400.12924406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.5666311E+00 (-0.2315491E+00)
number of electron 311.0000127 magnetization
augmentation part 0.1645111 magnetization
Broyden mixing:
rms(total) = 0.50533E+00 rms(broyden)= 0.50527E+00
rms(prec ) = 0.51875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.3816 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32132.73259660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.37047387
PAW double counting = 28507.97951632 -27851.54088968
entropy T*S EENTRO = -0.00951380
eigenvalues EBANDS = -2296.59618410
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.56628204 eV
energy without entropy = -399.55676823 energy(sigma->0) = -399.56311077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) : 0.9430719E-01 (-0.7430811E-01)
number of electron 311.0000127 magnetization
augmentation part 0.2171939 magnetization
Broyden mixing:
rms(total) = 0.11822E+00 rms(broyden)= 0.11809E+00
rms(prec ) = 0.12578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.4961 1.0418 1.0418 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32193.01025003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.27683462
PAW double counting = 31272.94801018 -30616.97233044
entropy T*S EENTRO = -0.00799790
eigenvalues EBANDS = -2239.66915324
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47197485 eV
energy without entropy = -399.46397695 energy(sigma->0) = -399.46930889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.6694313E-02 (-0.1500559E-01)
number of electron 311.0000128 magnetization
augmentation part 0.1850788 magnetization
Broyden mixing:
rms(total) = 0.68626E-01 rms(broyden)= 0.68587E-01
rms(prec ) = 0.74310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
2.5466 1.3711 0.9828 0.9828 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32205.22340766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.79253170
PAW double counting = 31503.60255462 -30847.61398000
entropy T*S EENTRO = -0.00771003
eigenvalues EBANDS = -2227.97818113
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46528054 eV
energy without entropy = -399.45757050 energy(sigma->0) = -399.46271053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.7430057E-03 (-0.5447599E-02)
number of electron 311.0000128 magnetization
augmentation part 0.1807598 magnetization
Broyden mixing:
rms(total) = 0.41097E-01 rms(broyden)= 0.41057E-01
rms(prec ) = 0.45835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
2.5715 1.6230 1.0081 1.0081 0.9474 0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32211.07899064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.87626727
PAW double counting = 31457.79414452 -30801.73480851
entropy T*S EENTRO = -0.00757727
eigenvalues EBANDS = -2222.27797088
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46602354 eV
energy without entropy = -399.45844628 energy(sigma->0) = -399.46349779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1001749E-02 (-0.7591621E-03)
number of electron 311.0000128 magnetization
augmentation part 0.1830807 magnetization
Broyden mixing:
rms(total) = 0.22067E-01 rms(broyden)= 0.22053E-01
rms(prec ) = 0.26966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.6294 2.3201 0.9872 0.9872 0.8936 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32215.89125565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.96626008
PAW double counting = 31389.08932117 -30733.00662372
entropy T*S EENTRO = -0.00772842
eigenvalues EBANDS = -2217.57790721
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46502179 eV
energy without entropy = -399.45729337 energy(sigma->0) = -399.46244565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.6216245E-03 (-0.7290490E-03)
number of electron 311.0000128 magnetization
augmentation part 0.1865219 magnetization
Broyden mixing:
rms(total) = 0.12109E-01 rms(broyden)= 0.12098E-01
rms(prec ) = 0.16085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
2.5310 2.5310 0.9121 0.9121 1.0270 1.0270 1.0110 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32221.71501844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.01420756
PAW double counting = 31303.52034857 -30647.40162942
entropy T*S EENTRO = -0.00757373
eigenvalues EBANDS = -2211.83888993
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46564342 eV
energy without entropy = -399.45806969 energy(sigma->0) = -399.46311884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7034299E-03 (-0.1609243E-03)
number of electron 311.0000128 magnetization
augmentation part 0.1925047 magnetization
Broyden mixing:
rms(total) = 0.92303E-02 rms(broyden)= 0.92253E-02
rms(prec ) = 0.12750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.6201 2.6201 1.3292 0.9912 0.9912 0.9863 0.9863 0.9683 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32223.56948931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02067241
PAW double counting = 31283.87798566 -30627.75580896
entropy T*S EENTRO = -0.00745443
eigenvalues EBANDS = -2209.99516417
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46634685 eV
energy without entropy = -399.45889242 energy(sigma->0) = -399.46386204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1651879E-02 (-0.2103086E-03)
number of electron 311.0000128 magnetization
augmentation part 0.1895078 magnetization
Broyden mixing:
rms(total) = 0.69153E-02 rms(broyden)= 0.69092E-02
rms(prec ) = 0.91862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.7659 2.5882 1.5096 0.9395 0.9395 0.9928 0.9928 1.1388 0.8728 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32227.81526840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.09075695
PAW double counting = 31302.37100003 -30646.25860475
entropy T*S EENTRO = -0.00734605
eigenvalues EBANDS = -2205.81144848
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46799873 eV
energy without entropy = -399.46065268 energy(sigma->0) = -399.46555004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1069008E-02 (-0.3969513E-04)
number of electron 311.0000128 magnetization
augmentation part 0.1890704 magnetization
Broyden mixing:
rms(total) = 0.60200E-02 rms(broyden)= 0.60182E-02
rms(prec ) = 0.77568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
3.4777 2.5145 2.3767 0.9251 0.9251 0.9247 0.9247 0.9852 0.9852 0.9572
0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32229.63064842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.10098505
PAW double counting = 31308.39861527 -30652.28527031
entropy T*S EENTRO = -0.00730056
eigenvalues EBANDS = -2204.00836072
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46906774 eV
energy without entropy = -399.46176717 energy(sigma->0) = -399.46663422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.1711233E-02 (-0.4781149E-04)
number of electron 311.0000128 magnetization
augmentation part 0.1893142 magnetization
Broyden mixing:
rms(total) = 0.33665E-02 rms(broyden)= 0.33645E-02
rms(prec ) = 0.43784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
3.8466 2.5064 2.3077 0.9908 0.9908 0.9179 0.9179 1.1544 1.0089 1.0089
0.8842 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32232.71924944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.12524119
PAW double counting = 31312.25205461 -30656.14068464
entropy T*S EENTRO = -0.00727578
eigenvalues EBANDS = -2200.94377688
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47077897 eV
energy without entropy = -399.46350319 energy(sigma->0) = -399.46835371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.8991911E-03 (-0.4138072E-04)
number of electron 311.0000128 magnetization
augmentation part 0.1906903 magnetization
Broyden mixing:
rms(total) = 0.30547E-02 rms(broyden)= 0.30508E-02
rms(prec ) = 0.37299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
4.2699 2.5237 2.4059 0.9716 0.9716 0.9526 0.9526 1.0192 1.0192 1.0368
0.9589 0.9589 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32233.63603883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11999335
PAW double counting = 31307.93711014 -30651.82244720
entropy T*S EENTRO = -0.00726836
eigenvalues EBANDS = -2200.02593921
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47167816 eV
energy without entropy = -399.46440980 energy(sigma->0) = -399.46925537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5921551E-03 (-0.8713216E-05)
number of electron 311.0000128 magnetization
augmentation part 0.1908588 magnetization
Broyden mixing:
rms(total) = 0.16597E-02 rms(broyden)= 0.16588E-02
rms(prec ) = 0.22392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
4.9678 2.6354 2.4401 1.6101 1.0090 1.0090 0.9345 0.9345 0.9760 0.9760
0.9992 0.9992 0.8156 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32234.34682987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.12141641
PAW double counting = 31311.66011975 -30655.54658224
entropy T*S EENTRO = -0.00726468
eigenvalues EBANDS = -2199.31604166
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47227032 eV
energy without entropy = -399.46500563 energy(sigma->0) = -399.46984875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.5671322E-03 (-0.8075148E-05)
number of electron 311.0000128 magnetization
augmentation part 0.1904899 magnetization
Broyden mixing:
rms(total) = 0.11009E-02 rms(broyden)= 0.10999E-02
rms(prec ) = 0.14765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
5.6622 2.5547 2.2838 2.2838 0.9796 0.9796 0.9665 0.9665 0.9589 0.9589
1.0414 1.0414 0.9262 0.8667 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.04070998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.12160237
PAW double counting = 31314.27042891 -30658.15691664
entropy T*S EENTRO = -0.00725004
eigenvalues EBANDS = -2198.62290403
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47283745 eV
energy without entropy = -399.46558741 energy(sigma->0) = -399.47042077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3743348E-03 (-0.1858699E-05)
number of electron 311.0000128 magnetization
augmentation part 0.1904125 magnetization
Broyden mixing:
rms(total) = 0.66322E-03 rms(broyden)= 0.66292E-03
rms(prec ) = 0.92300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
6.5220 3.2436 2.5230 2.0865 1.0142 1.0142 1.3946 0.9526 0.9526 0.9498
0.9498 1.0342 1.0342 0.9180 0.7610 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.37253484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11894843
PAW double counting = 31313.07497813 -30656.96050606
entropy T*S EENTRO = -0.00725120
eigenvalues EBANDS = -2198.28975820
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47321178 eV
energy without entropy = -399.46596058 energy(sigma->0) = -399.47079471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.2675650E-03 (-0.2947280E-05)
number of electron 311.0000128 magnetization
augmentation part 0.1905233 magnetization
Broyden mixing:
rms(total) = 0.68459E-03 rms(broyden)= 0.68400E-03
rms(prec ) = 0.78750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
6.6176 3.2058 2.4892 2.2253 0.9942 0.9942 0.9718 0.9718 1.1499 1.1366
1.1366 0.9534 0.9534 0.9249 0.9249 0.8207 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.60580384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11628650
PAW double counting = 31312.77388679 -30656.65936834
entropy T*S EENTRO = -0.00725519
eigenvalues EBANDS = -2198.05413724
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47347935 eV
energy without entropy = -399.46622415 energy(sigma->0) = -399.47106095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.1093370E-03 (-0.9037711E-06)
number of electron 311.0000128 magnetization
augmentation part 0.1903930 magnetization
Broyden mixing:
rms(total) = 0.46669E-03 rms(broyden)= 0.46650E-03
rms(prec ) = 0.54356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
7.0113 3.3954 2.5279 2.5279 1.5014 1.5014 1.0170 1.0170 0.9696 0.9696
1.0455 1.0455 0.9389 0.9389 0.9833 0.7640 0.7640 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.67305607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11702735
PAW double counting = 31312.66629477 -30656.55172122
entropy T*S EENTRO = -0.00725629
eigenvalues EBANDS = -2197.98778919
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47358868 eV
energy without entropy = -399.46633239 energy(sigma->0) = -399.47116992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.8905443E-04 (-0.1141156E-05)
number of electron 311.0000128 magnetization
augmentation part 0.1902922 magnetization
Broyden mixing:
rms(total) = 0.53682E-03 rms(broyden)= 0.53644E-03
rms(prec ) = 0.58067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
7.5007 3.7997 2.5740 2.5740 1.7321 0.9878 0.9878 0.9114 0.9114 1.2039
0.9497 0.9497 1.0111 1.0111 1.0207 0.9416 0.9416 0.7921 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.73616511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11699762
PAW double counting = 31312.82495081 -30656.71014455
entropy T*S EENTRO = -0.00725737
eigenvalues EBANDS = -2197.92497111
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47367774 eV
energy without entropy = -399.46642037 energy(sigma->0) = -399.47125862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3751012E-04 (-0.2388461E-06)
number of electron 311.0000128 magnetization
augmentation part 0.1902946 magnetization
Broyden mixing:
rms(total) = 0.42523E-03 rms(broyden)= 0.42519E-03
rms(prec ) = 0.45554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
7.9009 4.1696 2.6445 2.6445 2.0496 1.1015 1.1015 1.0418 1.0418 1.2857
0.9530 0.9530 0.9637 0.9637 0.9878 0.9878 0.9582 0.7602 0.7602 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.76653686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11702426
PAW double counting = 31312.56255083 -30656.44777467
entropy T*S EENTRO = -0.00725498
eigenvalues EBANDS = -2197.89463579
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47371525 eV
energy without entropy = -399.46646027 energy(sigma->0) = -399.47129692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.2982431E-04 (-0.3953505E-06)
number of electron 311.0000128 magnetization
augmentation part 0.1903253 magnetization
Broyden mixing:
rms(total) = 0.25694E-03 rms(broyden)= 0.25669E-03
rms(prec ) = 0.27166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
7.9380 4.4641 2.6032 2.6032 2.1502 1.4303 1.0631 1.0631 1.0265 1.0265
0.9594 0.9594 0.9507 0.9507 0.8850 0.8850 0.9576 0.9576 0.9229 0.8065
0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18788.69566874
-Hartree energ DENC = -32235.79133963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11692423
PAW double counting = 31312.09974138 -30655.98482967
entropy T*S EENTRO = -0.00725396
eigenvalues EBANDS = -2197.86989938
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47374507 eV
energy without entropy = -399.46649111 energy(sigma->0) = -399.47132709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------