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 23:16:40
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 0.015 0.468 0.080- 3 2.36 22 2.44 12 2.44 18 2.50
2 0.998 0.547 0.441- 43 1.65 11 2.36 4 2.37 23 2.37
3 0.268 0.467 0.200- 10 2.33 1 2.36 4 2.38 20 2.39
4 0.250 0.550 0.318- 44 1.68 2 2.37 3 2.38 21 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 0.003 0.467 0.560- 2 2.36 9 2.36 32 2.36 13 2.41
12 0.005 0.551 0.955- 45 1.67 14 2.34 33 2.37 1 2.44
13 0.249 0.470 0.694- 30 2.40 11 2.41 19 2.42 14 2.44
14 0.246 0.552 0.825- 41 1.64 12 2.34 31 2.35 13 2.44
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 2.50
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.42
20 0.510 0.468 0.063- 48 2.12 22 2.39 3 2.39 37 2.40 31 2.40
21 0.498 0.560 0.445- 42 1.66 23 2.38 4 2.39 30 2.48
22 0.750 0.468 0.200- 29 2.33 23 2.37 20 2.39 1 2.44
23 0.747 0.550 0.318- 46 1.68 22 2.37 2 2.37 21 2.38
24 0.500 0.238 0.432- 53 1.64 25 2.30 6 2.31
25 0.750 0.238 0.317- 54 1.71 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 0.495 0.473 0.560- 32 2.38 13 2.40 28 2.47 21 2.48
31 0.484 0.554 0.957- 47 1.67 14 2.35 33 2.38 20 2.40
32 0.749 0.468 0.681- 11 2.36 30 2.38 33 2.42 38 2.46
33 0.744 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 1.65 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 0.228 0.678 0.737- 49 1.67 41 1.68 57 2.05 59 2.06
40 0.509 0.688 0.509- 74 1.61 42 1.70 49 1.99 58 2.05 60 2.21
41 0.249 0.610 0.751- 14 1.64 39 1.68
42 0.504 0.619 0.525- 21 1.66 40 1.70
43 0.993 0.595 0.551- 61 0.99 2 1.65
44 0.251 0.601 0.216- 62 1.01 4 1.68
45 0.007 0.605 0.050- 63 1.01 12 1.67
46 0.759 0.600 0.214- 64 1.01 23 1.68
47 0.497 0.606 0.055- 65 1.02 31 1.67
48 0.719 0.477 0.938- 66 1.00 33 1.74 20 2.12
49 0.278 0.683 0.588- 39 1.67 40 1.99
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 0.195 0.549- 70 0.99 24 1.64
54 0.737 0.182 0.221- 71 0.97 25 1.71
55 0.488 0.182 0.026- 72 0.99 34 1.71
56 0.806 0.176 0.765- 73 0.98 35 1.65
57 0.402 0.713 0.857- 39 2.05
58 0.415 0.712 0.341- 40 2.05
59 0.987 0.702 0.798- 39 2.06
60 0.789 0.693 0.473- 40 2.21
61 0.927 0.628 0.533- 43 0.99
62 0.150 0.605 0.158- 44 1.01
63 0.906 0.607 0.110- 45 1.01
64 0.656 0.606 0.160- 46 1.01
65 0.399 0.609 0.117- 47 1.02
66 0.824 0.453 0.944- 48 1.00
67 0.022 0.146 0.486- 50 0.98
68 0.323 0.176 0.162- 51 0.99
69 0.148 0.178 0.670- 52 0.99
70 0.421 0.188 0.608- 53 0.99
71 0.761 0.146 0.255- 54 0.97
72 0.588 0.178 0.081- 55 0.99
73 0.853 0.174 0.680- 56 0.98
74 0.536 0.737 0.607- 40 1.61
75 0.216 0.760 0.627-
LATTYP: Found a triclinic cell.
ALAT = 26.6357100509
B/A-ratio = 0.4070097534
C/A-ratio = 0.2917079614
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 = ( 7.7698486800, 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
7.769848680 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
7.769848680 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
position of ions in fractional coordinates (direct lattice)
0.014877090 0.467820920 0.079537530
0.998162330 0.547420930 0.441496350
0.267688770 0.467485430 0.199770620
0.249725880 0.550004190 0.318075650
0.000161590 0.237655770 0.432269040
0.250161590 0.237655770 0.317283640
0.000161590 0.310573130 0.062886180
0.250161590 0.310573130 0.186666500
0.000161590 0.387077260 0.436498630
0.250161590 0.387077260 0.313054050
0.003354590 0.467077000 0.560348420
0.005073010 0.550581520 0.955478670
0.249032010 0.470190230 0.694423530
0.246077450 0.552119570 0.824675420
0.250161590 0.237655770 0.817283640
0.000161590 0.310573130 0.562886180
0.250161590 0.310573130 0.686666500
0.000161590 0.387077260 0.936498630
0.250161590 0.387077260 0.813054050
0.509846870 0.468090740 0.062970910
0.497509300 0.559966890 0.445348910
0.749525820 0.467858610 0.200095450
0.747298420 0.549761570 0.318490630
0.500161590 0.237655770 0.432269040
0.750161590 0.237655770 0.317283640
0.500161590 0.310573130 0.062886180
0.750161590 0.310573130 0.186666500
0.500161590 0.387077260 0.436498630
0.750161590 0.387077260 0.313054050
0.495316460 0.472595980 0.559838620
0.483685350 0.553520420 0.957352300
0.749260750 0.468149150 0.680975310
0.744272910 0.534683290 0.847845500
0.500161590 0.237655770 0.932269040
0.750161590 0.237655770 0.817283640
0.750161590 0.310573130 0.686666500
0.500161590 0.387077260 0.936498630
0.750161590 0.387077260 0.813054050
0.227998030 0.678267970 0.737206870
0.509077060 0.687588730 0.508923810
0.249039550 0.610256950 0.750721820
0.503691060 0.618537810 0.524893090
0.993448140 0.594707850 0.551119930
0.250556730 0.601146740 0.216154160
0.006737660 0.605176620 0.050109120
0.758600650 0.600298140 0.214429750
0.497350310 0.606452750 0.054769690
0.718756360 0.476737090 0.938195190
0.277523120 0.683468030 0.587940180
0.002367110 0.180626290 0.528134710
0.256809450 0.177666050 0.240352600
0.241176040 0.179553200 0.731893920
0.516389230 0.195399910 0.548777520
0.737001240 0.181824720 0.221009530
0.488158780 0.181972820 0.025534700
0.805958240 0.176383300 0.764688510
0.401805360 0.712601670 0.857032910
0.415386360 0.711991740 0.341315250
0.986687300 0.702105310 0.798064950
0.788787740 0.693371320 0.473409120
0.926849410 0.628269580 0.532914340
0.149847730 0.605105260 0.157903620
0.905800290 0.607116680 0.109665860
0.655598060 0.605890640 0.159545800
0.399204390 0.609299590 0.117087570
0.824440440 0.453461300 0.944295740
0.021683020 0.145611820 0.486187780
0.323121060 0.176313800 0.162090400
0.147723930 0.178366920 0.670212700
0.421164100 0.188422350 0.607507470
0.761465150 0.145901640 0.254788440
0.587571040 0.177864390 0.081433360
0.853089510 0.174350980 0.680337360
0.536465740 0.736777900 0.606837870
0.215891630 0.759651150 0.627098970
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
7.769848680 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
7.769848680 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)
0.01487709 0.46782092 0.07953753
0.99816233 0.54742093 0.44149635
0.26768877 0.46748543 0.19977062
0.24972588 0.55000419 0.31807565
0.00016159 0.23765577 0.43226904
0.25016159 0.23765577 0.31728364
0.00016159 0.31057313 0.06288618
0.25016159 0.31057313 0.18666650
0.00016159 0.38707726 0.43649863
0.25016159 0.38707726 0.31305405
0.00335459 0.46707700 0.56034842
0.00507301 0.55058152 0.95547867
0.24903201 0.47019023 0.69442353
0.24607745 0.55211957 0.82467542
0.25016159 0.23765577 0.81728364
0.00016159 0.31057313 0.56288618
0.25016159 0.31057313 0.68666650
0.00016159 0.38707726 0.93649863
0.25016159 0.38707726 0.81305405
0.50984687 0.46809074 0.06297091
0.49750930 0.55996689 0.44534891
0.74952582 0.46785861 0.20009545
0.74729842 0.54976157 0.31849063
0.50016159 0.23765577 0.43226904
0.75016159 0.23765577 0.31728364
0.50016159 0.31057313 0.06288618
0.75016159 0.31057313 0.18666650
0.50016159 0.38707726 0.43649863
0.75016159 0.38707726 0.31305405
0.49531646 0.47259598 0.55983862
0.48368535 0.55352042 0.95735230
0.74926075 0.46814915 0.68097531
0.74427291 0.53468329 0.84784550
0.50016159 0.23765577 0.93226904
0.75016159 0.23765577 0.81728364
0.75016159 0.31057313 0.68666650
0.50016159 0.38707726 0.93649863
0.75016159 0.38707726 0.81305405
0.22799803 0.67826797 0.73720687
0.50907706 0.68758873 0.50892381
0.24903955 0.61025695 0.75072182
0.50369106 0.61853781 0.52489309
0.99344814 0.59470785 0.55111993
0.25055673 0.60114674 0.21615416
0.00673766 0.60517662 0.05010912
0.75860065 0.60029814 0.21442975
0.49735031 0.60645275 0.05476969
0.71875636 0.47673709 0.93819519
0.27752312 0.68346803 0.58794018
0.00236711 0.18062629 0.52813471
0.25680945 0.17766605 0.24035260
0.24117604 0.17955320 0.73189392
0.51638923 0.19539991 0.54877752
0.73700124 0.18182472 0.22100953
0.48815878 0.18197282 0.02553470
0.80595824 0.17638330 0.76468851
0.40180536 0.71260167 0.85703291
0.41538636 0.71199174 0.34131525
0.98668730 0.70210531 0.79806495
0.78878774 0.69337132 0.47340912
0.92684941 0.62826958 0.53291434
0.14984773 0.60510526 0.15790362
0.90580029 0.60711668 0.10966586
0.65559806 0.60589064 0.15954580
0.39920439 0.60929959 0.11708757
0.82444044 0.45346130 0.94429574
0.02168302 0.14561182 0.48618778
0.32312106 0.17631380 0.16209040
0.14772393 0.17836692 0.67021270
0.42116410 0.18842235 0.60750747
0.76146515 0.14590164 0.25478844
0.58757104 0.17786439 0.08143336
0.85308951 0.17435098 0.68033736
0.53646574 0.73677790 0.60683787
0.21589163 0.75965115 0.62709897
position of ions in cartesian coordinates (Angst):
0.18014491 11.42486097 0.86221327
7.84679849 13.33015017 4.78596721
2.14982477 11.40332165 2.16557994
2.02633854 13.40697933 3.44804579
0.05169724 5.76041916 4.68594011
1.98898068 5.77317677 3.43946014
0.04456404 7.58352460 0.68170710
1.99260105 7.56979119 2.02352692
0.07136147 9.41185657 4.73179027
2.00826392 9.42555273 3.39360998
0.11217474 11.35333345 6.07436317
0.15420550 13.35036969 10.35770644
2.02749536 11.41454613 7.52778193
2.02108283 13.40247270 8.93975572
2.01149978 5.71770185 8.85962637
0.06708314 7.52804968 6.10187333
2.01512016 7.51431627 7.44369315
0.09388058 9.35638165 10.15195650
2.03078302 9.37007781 8.81377621
4.02527424 11.43329352 0.68262560
3.95860880 13.63634980 4.82773025
5.89368900 11.41240624 2.16910120
5.89238896 13.40100358 3.45254431
3.93662158 5.76041916 4.68594011
5.87390502 5.77317677 3.43946014
3.92948838 7.58352460 0.68170710
5.87752539 7.56979119 2.02352692
3.95628581 9.41185657 4.73179027
5.89318826 9.42555273 3.39360998
3.93534034 11.48827556 6.06883676
3.87341836 13.42198942 10.37801721
5.91332528 11.36615359 7.38199876
5.89075728 12.97375399 9.19092709
3.95914069 5.70494424 10.10610634
5.89642412 5.71770185 8.85962637
5.90004450 7.51431627 7.44369315
3.97880492 9.35638165 10.15195650
5.91570736 9.37007781 8.81377621
1.89310966 16.49528261 7.99156756
4.06798448 16.74841279 5.51690330
2.04834407 14.83157310 8.13807411
4.01785607 15.05901550 5.69001560
7.82126998 14.47369416 5.97432327
2.03486904 14.66822699 2.34318296
0.13347860 14.78514116 0.54319952
5.98210517 14.64767827 2.32448978
3.94584087 14.81581307 0.59372165
5.68901475 11.54750695 10.17034777
2.27186712 16.63893477 6.37346702
0.06571891 4.35596503 5.72515584
2.02935039 4.31554525 2.60550209
1.93026525 4.30713133 7.93397342
4.06244812 4.71474648 5.94893076
5.76003875 4.41933052 2.39581678
3.81778596 4.44463803 0.27680464
6.31960137 4.22601946 8.28947768
3.25343769 17.32111400 9.29052167
3.33565351 17.36342592 3.69997078
7.79385808 17.07112226 8.65128938
6.24044825 16.89368139 5.13191225
7.30736200 15.29597296 5.77696862
1.25026776 14.77143731 1.71172774
7.12199436 14.82594900 1.18881438
5.18004761 14.79045004 1.72952951
3.18643963 14.87847655 1.26926819
6.50740535 10.97796270 10.23647976
0.20934804 3.50485474 5.27043717
2.54088055 4.29117902 1.75711382
1.20122388 4.28498181 7.26532849
3.32429899 4.53769672 6.58558295
5.94695921 3.53761174 2.76199140
4.59218631 4.33802480 0.88276470
6.68174031 4.18570769 7.37508317
4.29161096 17.93974752 6.57832426
1.80469217 18.49652875 6.79796132
--------------------------------------------------------------------------------------------------------
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 287437. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7027. 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 1360
Maximum index for augmentation-charges 1486 (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 : 1614
total energy-change (2. order) : 0.1938174E+04 (-0.1084122E+05)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31475.45419821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68391811
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.00363473
eigenvalues EBANDS = -392.70351594
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1938.17358561 eV
energy without entropy = 1938.17722034 energy(sigma->0) = 1938.17479719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2044228E+04 (-0.1959409E+04)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31475.45419821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68391811
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.00801171
eigenvalues EBANDS = -2436.92692782
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.05420325 eV
energy without entropy = -106.04619154 energy(sigma->0) = -106.05153268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.3115934E+03 (-0.3070628E+03)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31475.45419821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68391811
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01003579
eigenvalues EBANDS = -2748.53836405
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64759198 eV
energy without entropy = -417.65762777 energy(sigma->0) = -417.65093725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1325372E+02 (-0.1320447E+02)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31475.45419821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68391811
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00869734
eigenvalues EBANDS = -2761.79074764
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.90131403 eV
energy without entropy = -430.91001137 energy(sigma->0) = -430.90421314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.5023039E+00 (-0.5020751E+00)
number of electron 310.9999926 magnetization
augmentation part 2.8838998 magnetization
Broyden mixing:
rms(total) = 0.41707E+01 rms(broyden)= 0.41675E+01
rms(prec ) = 0.43803E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31475.45419821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68391811
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00867399
eigenvalues EBANDS = -2762.29302817
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.40361791 eV
energy without entropy = -431.41229189 energy(sigma->0) = -431.40650923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.2683880E+02 (-0.1345396E+02)
number of electron 310.9999927 magnetization
augmentation part -0.6924831 magnetization
Broyden mixing:
rms(total) = 0.38726E+01 rms(broyden)= 0.38697E+01
rms(prec ) = 0.42737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31870.58441842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.60993020
PAW double counting = 17973.56698138 -17317.37287207
entropy T*S EENTRO = -0.08147176
eigenvalues EBANDS = -2358.17495350
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.56482208 eV
energy without entropy = -404.48335032 energy(sigma->0) = -404.53766483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4318041E+01 (-0.2973187E+02)
number of electron 310.9999941 magnetization
augmentation part 0.5624157 magnetization
Broyden mixing:
rms(total) = 0.20586E+01 rms(broyden)= 0.20539E+01
rms(prec ) = 0.21890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
1.1599 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31870.84887731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.86199711
PAW double counting = 21308.02749963 -20650.80789300
entropy T*S EENTRO = 0.00977173
eigenvalues EBANDS = -2362.59734376
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88286351 eV
energy without entropy = -408.89263524 energy(sigma->0) = -408.88612076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.5353624E+01 (-0.9886057E+00)
number of electron 310.9999940 magnetization
augmentation part 0.5841677 magnetization
Broyden mixing:
rms(total) = 0.13260E+01 rms(broyden)= 0.13258E+01
rms(prec ) = 0.14446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
0.4316 0.9314 1.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31927.13342020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.83865398
PAW double counting = 26235.05044272 -25578.78961391
entropy T*S EENTRO = -0.00193447
eigenvalues EBANDS = -2303.96535000
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.52923979 eV
energy without entropy = -403.52730532 energy(sigma->0) = -403.52859497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.2354473E+01 (-0.1292099E+01)
number of electron 310.9999911 magnetization
augmentation part 0.0163577 magnetization
Broyden mixing:
rms(total) = 0.11128E+01 rms(broyden)= 0.11025E+01
rms(prec ) = 0.11854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
1.9077 0.9808 0.4061 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31972.53749106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.61783596
PAW double counting = 30907.50269047 -30252.31843573
entropy T*S EENTRO = -0.00534649
eigenvalues EBANDS = -2259.90600192
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.17476668 eV
energy without entropy = -401.16942019 energy(sigma->0) = -401.17298452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1051592E+01 (-0.5100459E+00)
number of electron 310.9999919 magnetization
augmentation part -0.0598243 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.11010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
1.8837 0.9592 0.4180 0.4356 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31973.71056233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.81326390
PAW double counting = 31144.74672532 -30489.50737224
entropy T*S EENTRO = -0.00376712
eigenvalues EBANDS = -2257.93344438
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.12317477 eV
energy without entropy = -400.11940765 energy(sigma->0) = -400.12191906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.5931656E+00 (-0.9842224E-01)
number of electron 310.9999919 magnetization
augmentation part 0.1255116 magnetization
Broyden mixing:
rms(total) = 0.58582E+00 rms(broyden)= 0.58465E+00
rms(prec ) = 0.61829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
1.9185 1.0585 1.0585 0.4090 0.5952 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31975.73805747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.70565904
PAW double counting = 30962.79722288 -30307.26923588
entropy T*S EENTRO = -0.06129991
eigenvalues EBANDS = -2255.43627991
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.53000917 eV
energy without entropy = -399.46870925 energy(sigma->0) = -399.50957586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4767260E+00 (-0.9849692E+00)
number of electron 310.9999942 magnetization
augmentation part 0.5527992 magnetization
Broyden mixing:
rms(total) = 0.74375E+00 rms(broyden)= 0.73284E+00
rms(prec ) = 0.84527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
2.2303 1.0264 1.0264 0.6998 0.6998 0.4108 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31979.59966177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.10021411
PAW double counting = 30732.18043006 -30076.18052535
entropy T*S EENTRO = -0.00513669
eigenvalues EBANDS = -2252.97403766
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00673521 eV
energy without entropy = -400.00159852 energy(sigma->0) = -400.00502298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) : 0.2693119E+00 (-0.6456900E-01)
number of electron 310.9999918 magnetization
augmentation part -0.0346647 magnetization
Broyden mixing:
rms(total) = 0.71065E+00 rms(broyden)= 0.69704E+00
rms(prec ) = 0.76842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.3059 1.5206 0.9991 0.5526 0.5526 0.5015 0.4469 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31986.82280803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.83918745
PAW double counting = 31300.44669202 -30644.64524124
entropy T*S EENTRO = -0.00217280
eigenvalues EBANDS = -2246.02506276
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73742326 eV
energy without entropy = -399.73525047 energy(sigma->0) = -399.73669900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.4245419E+00 (-0.1226254E+00)
number of electron 310.9999931 magnetization
augmentation part 0.2845312 magnetization
Broyden mixing:
rms(total) = 0.17466E+00 rms(broyden)= 0.16082E+00
rms(prec ) = 0.19136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.1421 2.1421 1.0018 1.0018 0.5864 0.5864 0.5763 0.3987 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31985.23053075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.73289832
PAW double counting = 31032.74689139 -30376.68943731
entropy T*S EENTRO = -0.08912442
eigenvalues EBANDS = -2247.25556067
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31288136 eV
energy without entropy = -399.22375694 energy(sigma->0) = -399.28317322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.8697519E-01 (-0.6303364E-01)
number of electron 310.9999920 magnetization
augmentation part 0.0694648 magnetization
Broyden mixing:
rms(total) = 0.37513E+00 rms(broyden)= 0.37103E+00
rms(prec ) = 0.41981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.1755 2.1755 1.2686 0.9198 0.9198 0.6266 0.6266 0.5289 0.3834 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31985.19748018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.69809879
PAW double counting = 30950.63529918 -30294.50635095
entropy T*S EENTRO = -0.04358006
eigenvalues EBANDS = -2247.45782542
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.39985655 eV
energy without entropy = -399.35627649 energy(sigma->0) = -399.38532986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.8838471E-01 (-0.3075773E+00)
number of electron 310.9999940 magnetization
augmentation part 0.5308942 magnetization
Broyden mixing:
rms(total) = 0.67089E+00 rms(broyden)= 0.66084E+00
rms(prec ) = 0.75109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
2.4013 1.7477 1.7477 0.9419 0.9419 0.5891 0.5891 0.4742 0.4742 0.4202
0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31986.27977974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.64293530
PAW double counting = 30847.11267514 -30190.91003268
entropy T*S EENTRO = -0.01706650
eigenvalues EBANDS = -2246.50895487
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48824126 eV
energy without entropy = -399.47117476 energy(sigma->0) = -399.48255243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1865034E+00 (-0.6764116E-01)
number of electron 310.9999926 magnetization
augmentation part 0.2357010 magnetization
Broyden mixing:
rms(total) = 0.69420E-01 rms(broyden)= 0.32512E-01
rms(prec ) = 0.36739E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.5220 2.0922 2.0922 0.9323 0.9323 0.8645 0.5848 0.5848 0.5273 0.5273
0.4153 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31988.43221067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.80028762
PAW double counting = 30942.41573324 -30286.27857412
entropy T*S EENTRO = -0.08958611
eigenvalues EBANDS = -2244.18936989
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30173783 eV
energy without entropy = -399.21215172 energy(sigma->0) = -399.27187580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.6344915E-01 (-0.2655192E-02)
number of electron 310.9999926 magnetization
augmentation part 0.2149640 magnetization
Broyden mixing:
rms(total) = 0.55951E-01 rms(broyden)= 0.53853E-01
rms(prec ) = 0.59848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
2.4221 2.4221 2.0524 1.1009 0.9790 0.9790 0.5838 0.5838 0.6713 0.5430
0.5430 0.4142 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31990.57629813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.83515237
PAW double counting = 30975.34124858 -30319.22734878
entropy T*S EENTRO = -0.08805380
eigenvalues EBANDS = -2242.12186932
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.36518698 eV
energy without entropy = -399.27713318 energy(sigma->0) = -399.33583571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.5794890E-02 (-0.3330323E-02)
number of electron 310.9999928 magnetization
augmentation part 0.2708352 magnetization
Broyden mixing:
rms(total) = 0.79816E-01 rms(broyden)= 0.78755E-01
rms(prec ) = 0.91237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
2.6899 2.4703 1.6341 1.6341 1.0283 0.9314 0.9314 0.5823 0.5823 0.6462
0.5477 0.5477 0.4140 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31991.45575693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.81131081
PAW double counting = 30938.72363870 -30282.58955905
entropy T*S EENTRO = -0.09199982
eigenvalues EBANDS = -2241.24059767
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37098187 eV
energy without entropy = -399.27898205 energy(sigma->0) = -399.34031526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1990849E-02 (-0.2447444E-02)
number of electron 310.9999926 magnetization
augmentation part 0.2239745 magnetization
Broyden mixing:
rms(total) = 0.29103E-01 rms(broyden)= 0.26808E-01
rms(prec ) = 0.31067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
3.1221 2.0585 1.9437 1.9437 0.9948 0.9948 1.0679 1.0679 0.5833 0.5833
0.6518 0.5417 0.5417 0.4136 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31992.42782167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.83584981
PAW double counting = 30937.44531202 -30281.30968004
entropy T*S EENTRO = -0.08912178
eigenvalues EBANDS = -2240.29551146
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.36899102 eV
energy without entropy = -399.27986924 energy(sigma->0) = -399.33928376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5573803E-02 (-0.2392886E-03)
number of electron 310.9999927 magnetization
augmentation part 0.2260447 magnetization
Broyden mixing:
rms(total) = 0.22478E-01 rms(broyden)= 0.22402E-01
rms(prec ) = 0.25564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
3.7284 2.2881 1.9869 1.3173 1.3173 0.9650 0.9650 1.0784 0.5832 0.5832
0.4138 0.5535 0.5535 0.6157 0.6157 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31993.56060930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.84149379
PAW double counting = 30943.95802274 -30287.82827337
entropy T*S EENTRO = -0.08942109
eigenvalues EBANDS = -2239.16775969
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37456482 eV
energy without entropy = -399.28514374 energy(sigma->0) = -399.34475780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1594435E-02 (-0.6259321E-04)
number of electron 310.9999926 magnetization
augmentation part 0.2219137 magnetization
Broyden mixing:
rms(total) = 0.33337E-01 rms(broyden)= 0.33291E-01
rms(prec ) = 0.38015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
3.7705 2.4083 2.2041 1.3984 1.3984 0.9515 0.9515 0.5830 0.5830 0.9219
0.9219 0.8634 0.6297 0.5422 0.5422 0.4137 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31994.28719080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.84146629
PAW double counting = 30948.58307103 -30292.45386625
entropy T*S EENTRO = -0.08872219
eigenvalues EBANDS = -2238.44289942
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37615926 eV
energy without entropy = -399.28743707 energy(sigma->0) = -399.34658520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.5590664E-03 (-0.9563463E-04)
number of electron 310.9999927 magnetization
augmentation part 0.2322368 magnetization
Broyden mixing:
rms(total) = 0.12720E-01 rms(broyden)= 0.12503E-01
rms(prec ) = 0.14124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
4.6058 2.6122 2.3712 1.6284 1.6284 1.0453 1.0453 0.5831 0.5831 0.8524
0.8524 0.9080 0.6676 0.6676 0.5409 0.5409 0.4137 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31994.65726234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.83488827
PAW double counting = 30948.44172470 -30292.30981093
entropy T*S EENTRO = -0.08983483
eigenvalues EBANDS = -2238.06840528
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37671833 eV
energy without entropy = -399.28688349 energy(sigma->0) = -399.34677338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.1642031E-02 (-0.5848681E-04)
number of electron 310.9999927 magnetization
augmentation part 0.2386564 magnetization
Broyden mixing:
rms(total) = 0.47356E-02 rms(broyden)= 0.41639E-02
rms(prec ) = 0.46564E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
5.1887 2.7171 2.4354 1.5693 1.5693 1.1486 1.1486 1.1329 0.9839 0.9839
0.5831 0.5831 0.4137 0.5432 0.5432 0.6976 0.6976 0.6336 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18588.20473869
-Hartree energ DENC = -31995.21798664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.83425999
PAW double counting = 30950.10223929 -30293.96940429
entropy T*S EENTRO = -0.09039062
eigenvalues EBANDS = -2237.50906017
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37836036 eV
energy without entropy = -399.28796974 energy(sigma->0) = -399.34823015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------