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 23:16:41
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 0.016 0.468 0.079- 3 2.36 12 2.42 22 2.43 18 2.49
2 0.999 0.547 0.441- 43 1.67 11 2.36 4 2.36 23 2.37
3 0.267 0.467 0.199- 10 2.33 1 2.36 20 2.38 4 2.39
4 0.250 0.550 0.318- 44 1.69 2 2.36 21 2.38 3 2.39
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 0.187- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.387 0.436- 16 2.33 10 2.35 11 2.36 29 2.36
10 0.250 0.387 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.004 0.467 0.561- 2 2.36 32 2.36 9 2.36 13 2.40
12 0.005 0.550 0.956- 45 1.69 14 2.33 33 2.37 1 2.42
13 0.250 0.471 0.694- 30 2.40 11 2.40 14 2.42 19 2.42
14 0.246 0.551 0.827- 41 1.68 12 2.33 31 2.34 13 2.42
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 0.687- 15 2.29 19 2.31 16 2.37
18 0.000 0.387 0.936- 7 2.33 19 2.35 38 2.36 1 2.49
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.42
20 0.509 0.468 0.064- 48 2.13 3 2.38 22 2.39 31 2.40 37 2.40
21 0.500 0.559 0.444- 42 1.73 23 2.37 4 2.38 30 2.47
22 0.751 0.467 0.199- 29 2.33 23 2.36 20 2.39 1 2.43
23 0.749 0.549 0.318- 46 1.70 22 2.36 2 2.37 21 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 0.187- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.387 0.436- 29 2.35 10 2.36 30 2.47
29 0.750 0.387 0.313- 27 2.31 22 2.33 28 2.35 9 2.36
30 0.496 0.473 0.560- 32 2.37 13 2.40 28 2.47 21 2.47
31 0.485 0.553 0.957- 47 1.68 14 2.34 33 2.38 20 2.40
32 0.750 0.468 0.681- 11 2.36 30 2.37 33 2.42 38 2.46
33 0.746 0.535 0.848- 48 1.74 12 2.37 31 2.38 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 1.66 36 2.29 34 2.30
36 0.750 0.311 0.687- 35 2.29 38 2.31 16 2.36
37 0.500 0.387 0.936- 26 2.33 38 2.35 19 2.36 20 2.40
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.46
39 0.212 0.676 0.756- 41 1.62 49 1.71 59 2.03 57 2.03
40 0.547 0.686 0.491- 74 1.60 42 1.64 58 2.03 60 2.06
41 0.250 0.611 0.751- 39 1.62 14 1.68
42 0.512 0.621 0.521- 40 1.64 21 1.73
43 0.994 0.594 0.553- 61 0.98 2 1.67
44 0.251 0.602 0.217- 62 1.01 4 1.69
45 0.008 0.606 0.050- 63 1.01 12 1.69
46 0.759 0.601 0.215- 64 1.01 23 1.70
47 0.498 0.607 0.054- 65 1.02 31 1.68
48 0.719 0.477 0.938- 66 1.00 33 1.74 20 2.13
49 0.224 0.690 0.602- 75 1.56 39 1.71
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 0.732- 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 0.488 0.182 0.026- 72 0.99 34 1.71
56 0.806 0.176 0.764- 73 0.98 35 1.66
57 0.379 0.715 0.869- 39 2.03
58 0.418 0.712 0.340- 40 2.03
59 0.975 0.703 0.807- 39 2.03
60 0.806 0.696 0.455- 40 2.06
61 0.934 0.628 0.532- 43 0.98
62 0.151 0.605 0.158- 44 1.01
63 0.907 0.607 0.110- 45 1.01
64 0.657 0.605 0.159- 46 1.01
65 0.400 0.609 0.117- 47 1.02
66 0.824 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 0.761 0.146 0.255- 54 0.97
72 0.588 0.178 0.082- 55 0.99
73 0.853 0.175 0.680- 56 0.98
74 0.529 0.730 0.601- 40 1.60
75 0.228 0.753 0.622- 49 1.56
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)
0.015541730 0.467925350 0.078502400
0.999145100 0.546820360 0.441173470
0.267088970 0.467390210 0.199210330
0.250477940 0.549929280 0.318490740
0.000193910 0.237764420 0.432224300
0.250193910 0.237764420 0.317238900
0.000193910 0.310681780 0.062841440
0.250193910 0.310681780 0.186621760
0.000193910 0.387185910 0.436453890
0.250193910 0.387185910 0.313009310
0.003661040 0.466963340 0.560964940
0.005197490 0.550154660 0.956260520
0.249994390 0.470643880 0.693990250
0.245757390 0.550958630 0.826502420
0.250193910 0.237764420 0.817238900
0.000193910 0.310681780 0.562841440
0.250193910 0.310681780 0.686621760
0.000193910 0.387185910 0.936453890
0.250193910 0.387185910 0.813009310
0.509392320 0.468184530 0.063607340
0.500414070 0.559030310 0.443818310
0.751343720 0.467461530 0.198523540
0.748966830 0.548826900 0.317660250
0.500193910 0.237764420 0.432224300
0.750193910 0.237764420 0.317238900
0.500193910 0.310681780 0.062841440
0.750193910 0.310681780 0.186621760
0.500193910 0.387185910 0.436453890
0.750193910 0.387185910 0.313009310
0.496326140 0.472543380 0.560316930
0.485022960 0.553423070 0.957094250
0.749574640 0.468150450 0.680805090
0.745812810 0.534615360 0.847534390
0.500193910 0.237764420 0.932224300
0.750193910 0.237764420 0.817238900
0.750193910 0.310681780 0.686621760
0.500193910 0.387185910 0.936453890
0.750193910 0.387185910 0.813009310
0.212363720 0.675820850 0.755918590
0.546970160 0.685841540 0.490643560
0.250285030 0.610540160 0.751454780
0.511596010 0.621252290 0.521318010
0.994294550 0.594412790 0.553034780
0.251048880 0.601870120 0.216923180
0.007564280 0.605653390 0.049862760
0.759002500 0.600730490 0.215002640
0.497512560 0.607090650 0.054060060
0.718914560 0.477089810 0.938091500
0.223948880 0.690269170 0.602372090
0.002223440 0.180660310 0.528341890
0.256709980 0.177634550 0.240233260
0.241268460 0.179572290 0.731596600
0.516399740 0.195534240 0.549013210
0.737297540 0.181837110 0.220659480
0.488390000 0.181969560 0.025549350
0.805630750 0.176361340 0.764383880
0.379024930 0.715485330 0.869260050
0.417687810 0.712190210 0.339739940
0.975117710 0.703324060 0.806804710
0.805959630 0.695908850 0.455160860
0.934054300 0.628204290 0.532383500
0.150807680 0.604836140 0.157926760
0.906949830 0.606888980 0.109828020
0.656618610 0.605075700 0.158998020
0.400224280 0.608945530 0.117299970
0.823962470 0.453500310 0.943952530
0.021899490 0.145803940 0.485919670
0.322954740 0.176572020 0.161928730
0.147721500 0.178591600 0.669968780
0.420985130 0.188777940 0.607724910
0.761148650 0.146029420 0.255078530
0.587746640 0.178106430 0.081616410
0.853023260 0.174611930 0.680089880
0.529101360 0.729684870 0.600547310
0.228169670 0.753460840 0.622274100
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)
0.01554173 0.46792535 0.07850240
0.99914510 0.54682036 0.44117347
0.26708897 0.46739021 0.19921033
0.25047794 0.54992928 0.31849074
0.00019391 0.23776442 0.43222430
0.25019391 0.23776442 0.31723890
0.00019391 0.31068178 0.06284144
0.25019391 0.31068178 0.18662176
0.00019391 0.38718591 0.43645389
0.25019391 0.38718591 0.31300931
0.00366104 0.46696334 0.56096494
0.00519749 0.55015466 0.95626052
0.24999439 0.47064388 0.69399025
0.24575739 0.55095863 0.82650242
0.25019391 0.23776442 0.81723890
0.00019391 0.31068178 0.56284144
0.25019391 0.31068178 0.68662176
0.00019391 0.38718591 0.93645389
0.25019391 0.38718591 0.81300931
0.50939232 0.46818453 0.06360734
0.50041407 0.55903031 0.44381831
0.75134372 0.46746153 0.19852354
0.74896683 0.54882690 0.31766025
0.50019391 0.23776442 0.43222430
0.75019391 0.23776442 0.31723890
0.50019391 0.31068178 0.06284144
0.75019391 0.31068178 0.18662176
0.50019391 0.38718591 0.43645389
0.75019391 0.38718591 0.31300931
0.49632614 0.47254338 0.56031693
0.48502296 0.55342307 0.95709425
0.74957464 0.46815045 0.68080509
0.74581281 0.53461536 0.84753439
0.50019391 0.23776442 0.93222430
0.75019391 0.23776442 0.81723890
0.75019391 0.31068178 0.68662176
0.50019391 0.38718591 0.93645389
0.75019391 0.38718591 0.81300931
0.21236372 0.67582085 0.75591859
0.54697016 0.68584154 0.49064356
0.25028503 0.61054016 0.75145478
0.51159601 0.62125229 0.52131801
0.99429455 0.59441279 0.55303478
0.25104888 0.60187012 0.21692318
0.00756428 0.60565339 0.04986276
0.75900250 0.60073049 0.21500264
0.49751256 0.60709065 0.05406006
0.71891456 0.47708981 0.93809150
0.22394888 0.69026917 0.60237209
0.00222344 0.18066031 0.52834189
0.25670998 0.17763455 0.24023326
0.24126846 0.17957229 0.73159660
0.51639974 0.19553424 0.54901321
0.73729754 0.18183711 0.22065948
0.48839000 0.18196956 0.02554935
0.80563075 0.17636134 0.76438388
0.37902493 0.71548533 0.86926005
0.41768781 0.71219021 0.33973994
0.97511771 0.70332406 0.80680471
0.80595963 0.69590885 0.45516086
0.93405430 0.62820429 0.53238350
0.15080768 0.60483614 0.15792676
0.90694983 0.60688898 0.10982802
0.65661861 0.60507570 0.15899802
0.40022428 0.60894553 0.11729997
0.82396247 0.45350031 0.94395253
0.02189949 0.14580394 0.48591967
0.32295474 0.17657202 0.16192873
0.14772150 0.17859160 0.66996878
0.42098513 0.18877794 0.60772491
0.76114865 0.14602942 0.25507853
0.58774664 0.17810643 0.08161641
0.85302326 0.17461193 0.68008988
0.52910136 0.72968487 0.60054731
0.22816967 0.75346084 0.62227410
position of ions in cartesian coordinates (Angst):
0.18527605 11.42752812 0.85099211
7.85434166 13.31550788 4.78246709
2.14512677 11.40105661 2.15950621
2.03219087 13.40510246 3.45254551
0.05196051 5.76307956 4.68545511
1.98924395 5.77583717 3.43897515
0.04482731 7.58618500 0.68122210
1.99286432 7.57245159 2.02304192
0.07162474 9.41451698 4.73130527
2.00852719 9.42821313 3.39312498
0.11456876 11.35048716 6.08104645
0.15515227 13.33985036 10.36618196
2.03501252 11.42568154 7.52308503
2.01852700 13.37389627 8.95956101
2.01176305 5.72036225 8.85914138
0.06734641 7.53071008 6.10138833
2.01538343 7.51697667 7.44320815
0.09414384 9.35904206 10.15147150
2.03104629 9.37273821 8.81329121
4.02178334 11.43551516 0.68952471
3.98098743 13.61362932 4.81113803
5.90769127 11.40287589 2.15206117
5.90519305 13.37825210 3.44354272
3.93688485 5.76307956 4.68545511
5.87416829 5.77583717 3.43897515
3.92975165 7.58618500 0.68122210
5.87778867 7.57245159 2.02304192
3.95654908 9.41451698 4.73130527
5.89345153 9.42821313 3.39312498
3.94320009 11.48693693 6.07402180
3.88378708 13.41963879 10.37521987
5.91575667 11.36620425 7.38015352
5.90269922 12.97212828 9.18755456
3.95940396 5.70760464 10.10562134
5.89668740 5.72036225 8.85914138
5.90030777 7.51697667 7.44320815
3.97906819 9.35904206 10.15147150
5.91597064 9.37273821 8.81329121
1.77215725 16.43339819 8.19440883
4.36135712 16.70773912 5.31873931
2.05809118 14.83841352 8.14601964
4.07946909 15.12575487 5.65126055
7.82789425 14.46627035 5.99508088
2.03882189 14.68582130 2.35151939
0.13995235 14.79682089 0.54052890
5.98530964 14.65818148 2.33070010
3.94715271 14.83148227 0.58602902
5.69028525 11.55613904 10.16922374
1.85713975 16.80355548 6.52991372
0.06461638 4.35677350 5.72740174
2.02856805 4.31478862 2.60420841
1.93097244 4.30763089 7.93075037
4.06255791 4.71800340 5.95148572
5.76232681 4.41967217 2.39202212
3.81958274 4.44455673 0.27696345
6.31704025 4.22551655 8.28617539
3.07736371 17.39023493 9.42306794
3.35349035 17.36845137 3.68289390
7.70451659 17.09993920 8.74603129
6.37338009 16.95772404 4.93409505
7.36331049 15.29443615 5.77121414
1.25769239 14.76485737 1.71197858
7.13090375 14.82036595 1.19057225
5.18784625 14.77059343 1.72359140
3.19432745 14.86979965 1.27157067
6.50368123 10.97895420 10.23275925
0.21104294 3.50957995 5.26753077
2.53961464 4.29750793 1.75536127
1.20122330 4.29050012 7.26268431
3.32296457 4.54636332 6.58794007
5.94452978 3.54070254 2.76513607
4.59359049 4.34392002 0.88474902
6.68124843 4.19211284 7.37240040
4.23318311 17.76708965 6.51013250
1.89906661 18.34577100 6.74565813
--------------------------------------------------------------------------------------------------------
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 287439. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7029. 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 1362
Maximum index for augmentation-charges 1480 (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) : 0.1934770E+04 (-0.1084316E+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 = 18585.07704454
-Hartree energ DENC = -31472.71420963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78743765
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.04924508
eigenvalues EBANDS = -395.87563714
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1934.77015801 eV
energy without entropy = 1934.72091294 energy(sigma->0) = 1934.75374299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2041325E+04 (-0.1959258E+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 = 18585.07704454
-Hartree energ DENC = -31472.71420963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78743765
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01151238
eigenvalues EBANDS = -2437.13960048
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.55456277 eV
energy without entropy = -106.54305040 energy(sigma->0) = -106.55072532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.3069596E+03 (-0.3034305E+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 = 18585.07704454
-Hartree energ DENC = -31472.71420963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78743765
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01356294
eigenvalues EBANDS = -2744.09714825
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51416111 eV
energy without entropy = -413.50059818 energy(sigma->0) = -413.50964013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1282394E+02 (-0.1273001E+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 = 18585.07704454
-Hartree energ DENC = -31472.71420963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78743765
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.04461993
eigenvalues EBANDS = -2756.89003158
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33810143 eV
energy without entropy = -426.29348150 energy(sigma->0) = -426.32322812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.5914515E+00 (-0.5546064E+00)
number of electron 310.9999951 magnetization
augmentation part 2.5744924 magnetization
Broyden mixing:
rms(total) = 0.41155E+01 rms(broyden)= 0.41117E+01
rms(prec ) = 0.42887E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31472.71420963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78743765
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.08807617
eigenvalues EBANDS = -2757.43802684
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.92955292 eV
energy without entropy = -426.84147676 energy(sigma->0) = -426.90019420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.2607839E+02 (-0.1494163E+02)
number of electron 310.9999958 magnetization
augmentation part 0.3269100 magnetization
Broyden mixing:
rms(total) = 0.25606E+01 rms(broyden)= 0.25582E+01
rms(prec ) = 0.26047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9724
0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31855.47623801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.55928715
PAW double counting = 17974.65632126 -17317.96536807
entropy T*S EENTRO = 0.00486601
eigenvalues EBANDS = -2365.97431820
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.85116209 eV
energy without entropy = -400.85602811 energy(sigma->0) = -400.85278410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9370863E+00 (-0.2362323E+01)
number of electron 310.9999962 magnetization
augmentation part -0.1601535 magnetization
Broyden mixing:
rms(total) = 0.12112E+01 rms(broyden)= 0.12106E+01
rms(prec ) = 0.12398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
1.1373 1.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31897.15143143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.97545286
PAW double counting = 24760.51346509 -24104.05349812
entropy T*S EENTRO = -0.00816886
eigenvalues EBANDS = -2326.53418308
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.91407577 eV
energy without entropy = -399.90590691 energy(sigma->0) = -399.91135281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1410091E+00 (-0.9489188E+00)
number of electron 310.9999954 magnetization
augmentation part 0.6096884 magnetization
Broyden mixing:
rms(total) = 0.12408E+01 rms(broyden)= 0.12295E+01
rms(prec ) = 0.13727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
1.4628 0.7708 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31916.35556167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.42773429
PAW double counting = 28063.79489059 -27407.05009619
entropy T*S EENTRO = -0.00957289
eigenvalues EBANDS = -2308.92474851
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.77306662 eV
energy without entropy = -399.76349373 energy(sigma->0) = -399.76987566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.1445398E+00 (-0.3517116E+01)
number of electron 310.9999963 magnetization
augmentation part 0.1552713 magnetization
Broyden mixing:
rms(total) = 0.54005E+00 rms(broyden)= 0.52190E+00
rms(prec ) = 0.54746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.2132 0.9101 0.9101 0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31943.44291227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.33938879
PAW double counting = 29016.70232091 -28360.44261918
entropy T*S EENTRO = -0.00831333
eigenvalues EBANDS = -2283.12067953
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62852685 eV
energy without entropy = -399.62021352 energy(sigma->0) = -399.62575574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1224382E+00 (-0.1852778E+00)
number of electron 310.9999959 magnetization
augmentation part 0.0865040 magnetization
Broyden mixing:
rms(total) = 0.37288E+00 rms(broyden)= 0.37204E+00
rms(prec ) = 0.40324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.4485 1.0032 1.0032 0.6036 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31985.96148639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.30851484
PAW double counting = 31235.03585127 -30579.25225489
entropy T*S EENTRO = -0.00735632
eigenvalues EBANDS = -2243.21852133
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.75096506 eV
energy without entropy = -399.74360874 energy(sigma->0) = -399.74851295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) : 0.9373519E-01 (-0.1358895E-01)
number of electron 310.9999960 magnetization
augmentation part 0.0686834 magnetization
Broyden mixing:
rms(total) = 0.29833E+00 rms(broyden)= 0.29828E+00
rms(prec ) = 0.33237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.3102 1.7570 0.8387 0.8387 0.8243 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31996.94878800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.81860209
PAW double counting = 31548.41336495 -30892.50981246
entropy T*S EENTRO = -0.00740626
eigenvalues EBANDS = -2232.76747795
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.65722986 eV
energy without entropy = -399.64982360 energy(sigma->0) = -399.65476111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1749099E+00 (-0.2410762E-01)
number of electron 310.9999962 magnetization
augmentation part 0.0976522 magnetization
Broyden mixing:
rms(total) = 0.19943E+00 rms(broyden)= 0.19937E+00
rms(prec ) = 0.22801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.5633 1.7059 0.9920 0.8408 0.8408 0.3683 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -31997.29495343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.58473659
PAW double counting = 31184.40095179 -30528.26118949
entropy T*S EENTRO = -0.00597533
eigenvalues EBANDS = -2232.25017788
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48232000 eV
energy without entropy = -399.47634466 energy(sigma->0) = -399.48032822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5572998E-01 (-0.1006489E-01)
number of electron 310.9999962 magnetization
augmentation part 0.1134501 magnetization
Broyden mixing:
rms(total) = 0.16122E+00 rms(broyden)= 0.16121E+00
rms(prec ) = 0.18696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
2.5586 1.6618 0.9719 0.3626 0.7707 0.7707 0.6817 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32001.44269741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.66516619
PAW double counting = 31177.69729403 -30521.53039486
entropy T*S EENTRO = -0.00526973
eigenvalues EBANDS = -2228.15497601
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42659002 eV
energy without entropy = -399.42132029 energy(sigma->0) = -399.42483344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.2136422E-01 (-0.1954700E-02)
number of electron 310.9999963 magnetization
augmentation part 0.1247112 magnetization
Broyden mixing:
rms(total) = 0.14845E+00 rms(broyden)= 0.14845E+00
rms(prec ) = 0.17268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.5765 1.5752 0.8896 0.8896 0.9824 0.7259 0.7259 0.3681 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32002.55807420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.66262722
PAW double counting = 31172.16053947 -30515.98463424
entropy T*S EENTRO = -0.00511167
eigenvalues EBANDS = -2227.02486014
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.40522580 eV
energy without entropy = -399.40011413 energy(sigma->0) = -399.40352191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2692122E-01 (-0.5460344E-03)
number of electron 310.9999963 magnetization
augmentation part 0.1271244 magnetization
Broyden mixing:
rms(total) = 0.13526E+00 rms(broyden)= 0.13526E+00
rms(prec ) = 0.15782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.6596 1.8966 1.8966 1.0763 1.0763 0.3650 0.7675 0.7675 0.6838 0.6838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32004.44902522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.68480315
PAW double counting = 31187.57634761 -30531.40326811
entropy T*S EENTRO = -0.00488909
eigenvalues EBANDS = -2225.12656068
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37830459 eV
energy without entropy = -399.37341550 energy(sigma->0) = -399.37667489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.7475613E-01 (-0.3923212E-02)
number of electron 310.9999963 magnetization
augmentation part 0.1348801 magnetization
Broyden mixing:
rms(total) = 0.95578E-01 rms(broyden)= 0.95569E-01
rms(prec ) = 0.11234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.7554 2.3000 2.3000 1.0784 1.0784 0.9060 0.9060 0.3652 0.6630 0.6991
0.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32010.91013487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.73119242
PAW double counting = 31191.17291423 -30534.99799821
entropy T*S EENTRO = -0.00339443
eigenvalues EBANDS = -2218.64041536
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30354846 eV
energy without entropy = -399.30015403 energy(sigma->0) = -399.30241698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.4983022E-01 (-0.4409624E-02)
number of electron 310.9999963 magnetization
augmentation part 0.1489539 magnetization
Broyden mixing:
rms(total) = 0.44580E-01 rms(broyden)= 0.44448E-01
rms(prec ) = 0.53304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.5462 2.5462 2.4897 1.2402 1.2402 0.9829 0.9829 0.3652 0.7065 0.7065
0.6717 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32015.85000245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.70895599
PAW double counting = 31130.82276017 -30474.62342942
entropy T*S EENTRO = 0.00297645
eigenvalues EBANDS = -2213.65926674
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25371824 eV
energy without entropy = -399.25669469 energy(sigma->0) = -399.25471039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1626446E-01 (-0.6794772E-02)
number of electron 310.9999962 magnetization
augmentation part 0.2514018 magnetization
Broyden mixing:
rms(total) = 0.18920E+00 rms(broyden)= 0.18641E+00
rms(prec ) = 0.21043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.5743 2.4628 2.4628 1.3968 1.0177 1.0177 0.8511 0.8511 0.7022 0.7022
0.3651 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32018.04695885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67732439
PAW double counting = 31091.03214370 -30434.81388322
entropy T*S EENTRO = -0.05285956
eigenvalues EBANDS = -2211.41003692
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.26998270 eV
energy without entropy = -399.21712314 energy(sigma->0) = -399.25236284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1378199E-01 (-0.1842788E-02)
number of electron 310.9999964 magnetization
augmentation part 0.1509698 magnetization
Broyden mixing:
rms(total) = 0.72588E-01 rms(broyden)= 0.65943E-01
rms(prec ) = 0.77074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.5895 2.5051 2.5051 1.4912 0.9833 0.9833 0.8422 0.8422 0.7233 0.7233
0.3651 0.6084 0.6084 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32019.40012984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.76395140
PAW double counting = 31139.38006618 -30483.19254085
entropy T*S EENTRO = 0.01313194
eigenvalues EBANDS = -2210.16496730
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25620070 eV
energy without entropy = -399.26933265 energy(sigma->0) = -399.26057802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.2771928E-02 (-0.5372348E-03)
number of electron 310.9999964 magnetization
augmentation part 0.1626402 magnetization
Broyden mixing:
rms(total) = 0.32808E-01 rms(broyden)= 0.32806E-01
rms(prec ) = 0.38317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.8480 2.0519 2.0519 1.3210 1.3210 1.1691 1.0306 1.0306 0.8176 0.8176
0.3651 0.6209 0.6209 0.4609 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32020.12403526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.76222201
PAW double counting = 31142.72705448 -30486.53952196
entropy T*S EENTRO = -0.00080659
eigenvalues EBANDS = -2209.42817308
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25897263 eV
energy without entropy = -399.25816604 energy(sigma->0) = -399.25870377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1323139E-02 (-0.6721433E-04)
number of electron 310.9999964 magnetization
augmentation part 0.1542192 magnetization
Broyden mixing:
rms(total) = 0.52373E-01 rms(broyden)= 0.52275E-01
rms(prec ) = 0.61079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.9405 2.5257 2.5257 2.2710 1.2214 1.2214 0.8793 0.8793 0.9228 0.9228
0.6278 0.6278 0.3651 0.5788 0.5788 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32021.30091228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.78380314
PAW double counting = 31158.04738362 -30501.86005527
entropy T*S EENTRO = 0.00691524
eigenvalues EBANDS = -2208.28171800
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.26029577 eV
energy without entropy = -399.26721102 energy(sigma->0) = -399.26260085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1434487E-02 (-0.1125553E-03)
number of electron 310.9999963 magnetization
augmentation part 0.1789598 magnetization
Broyden mixing:
rms(total) = 0.10962E-01 rms(broyden)= 0.71682E-02
rms(prec ) = 0.80914E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.1152 2.5415 2.5415 2.5299 1.2700 1.2700 1.0861 0.8447 0.8447 0.8919
0.8919 0.6172 0.6172 0.3651 0.5868 0.5868 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32024.08510191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.79282370
PAW double counting = 31165.16831015 -30508.97872784
entropy T*S EENTRO = -0.01294190
eigenvalues EBANDS = -2205.48751125
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25886128 eV
energy without entropy = -399.24591938 energy(sigma->0) = -399.25454732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3005641E-02 (-0.9420566E-04)
number of electron 310.9999963 magnetization
augmentation part 0.1996470 magnetization
Broyden mixing:
rms(total) = 0.55149E-01 rms(broyden)= 0.54384E-01
rms(prec ) = 0.62154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.9427 2.6622 2.6622 2.5625 1.3722 1.3722 0.8256 0.8256 0.9943 0.8957
0.8957 0.6364 0.6364 0.3651 0.6317 0.6317 0.4771 0.4771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18585.07704454
-Hartree energ DENC = -32025.77522450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.80515164
PAW double counting = 31168.11535483 -30511.93076757
entropy T*S EENTRO = -0.02701310
eigenvalues EBANDS = -2203.79365599
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.26186693 eV
energy without entropy = -399.23485382 energy(sigma->0) = -399.25286256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------