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 23:16:38
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 0.466 0.078- 3 2.34 22 2.41 12 2.44 18 2.46
2 0.995 0.547 0.441- 43 1.64 11 2.36 23 2.37 4 2.38
3 0.266 0.466 0.197- 10 2.33 1 2.34 4 2.36 20 2.40
4 0.244 0.548 0.313- 44 1.67 3 2.36 2 2.38 21 2.42
5 0.000 0.237 0.432- 50 1.75 16 2.26 6 2.30 25 2.31
6 0.250 0.237 0.317- 51 1.68 8 2.29 5 2.30 24 2.31
7 0.000 0.310 0.063- 18 2.33 27 2.36 8 2.37
8 0.250 0.310 0.187- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.387 0.437- 16 2.33 10 2.35 29 2.36 11 2.37
10 0.250 0.387 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.003 0.467 0.561- 2 2.36 32 2.37 9 2.37 13 2.41
12 0.004 0.550 0.957- 45 1.67 14 2.33 33 2.38 1 2.44
13 0.249 0.470 0.696- 30 2.40 11 2.41 19 2.42 14 2.45
14 0.243 0.552 0.827- 41 1.62 12 2.33 31 2.34 13 2.45
15 0.250 0.237 0.817- 52 1.69 17 2.29 34 2.31
16 0.000 0.310 0.563- 5 2.26 9 2.33 36 2.36 17 2.37
17 0.250 0.310 0.687- 15 2.29 19 2.31 16 2.37
18 0.000 0.387 0.937- 7 2.33 19 2.35 38 2.36 1 2.46
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.42
20 0.511 0.468 0.061- 48 2.09 37 2.38 22 2.39 3 2.40 31 2.41
21 0.498 0.556 0.440- 42 1.62 23 2.40 4 2.42 30 2.51
22 0.752 0.466 0.197- 29 2.32 23 2.33 20 2.39 1 2.41
23 0.750 0.547 0.312- 46 1.67 22 2.33 2 2.37 21 2.40
24 0.500 0.237 0.432- 53 1.64 25 2.30 6 2.31
25 0.750 0.237 0.317- 54 1.71 27 2.29 24 2.30 5 2.31
26 0.500 0.310 0.063- 34 2.26 37 2.33 8 2.36 27 2.37
27 0.750 0.310 0.187- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.387 0.437- 29 2.35 10 2.36 30 2.41
29 0.750 0.387 0.313- 27 2.31 22 2.32 28 2.35 9 2.36
30 0.494 0.469 0.560- 32 2.38 13 2.40 28 2.41 21 2.51
31 0.482 0.554 0.958- 47 1.66 14 2.34 33 2.39 20 2.41
32 0.748 0.468 0.682- 11 2.37 30 2.38 33 2.42 38 2.45
33 0.743 0.535 0.848- 48 1.75 12 2.38 31 2.39 32 2.42
34 0.500 0.237 0.932- 55 1.70 26 2.26 35 2.30 15 2.31
35 0.750 0.237 0.817- 56 1.65 36 2.29 34 2.30
36 0.750 0.310 0.687- 35 2.29 38 2.31 16 2.36
37 0.500 0.387 0.937- 26 2.33 38 2.35 19 2.36 20 2.38
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.45
39 0.247 0.680 0.740- 49 1.63 41 1.70 59 2.03 57 2.07
40 0.486 0.692 0.516- 74 1.64 49 1.68 42 1.89 58 2.04 60 2.31
41 0.237 0.611 0.758- 14 1.62 39 1.70
42 0.522 0.615 0.507- 21 1.62 40 1.89
43 0.993 0.597 0.545- 61 1.01 2 1.64
44 0.247 0.601 0.215- 62 1.01 4 1.67
45 0.005 0.605 0.050- 63 1.01 12 1.67
46 0.756 0.600 0.215- 64 1.01 23 1.67
47 0.498 0.606 0.057- 65 1.01 31 1.66
48 0.718 0.477 0.940- 66 1.00 33 1.75 20 2.09
49 0.304 0.679 0.595- 39 1.63 40 1.68
50 0.003 0.180 0.528- 67 0.98 5 1.75
51 0.256 0.177 0.240- 68 0.99 6 1.68
52 0.241 0.179 0.732- 69 0.99 15 1.69
53 0.517 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 1.70
56 0.806 0.176 0.765- 73 0.98 35 1.65
57 0.429 0.709 0.863- 39 2.07
58 0.426 0.709 0.337- 40 2.04
59 0.005 0.706 0.784- 39 2.03
60 0.782 0.695 0.529- 40 2.31
61 0.912 0.629 0.534- 43 1.01
62 0.148 0.605 0.157- 44 1.01
63 0.904 0.607 0.109- 45 1.01
64 0.654 0.607 0.160- 46 1.01
65 0.399 0.610 0.118- 47 1.01
66 0.822 0.453 0.945- 48 1.00
67 0.021 0.145 0.487- 50 0.98
68 0.323 0.176 0.162- 51 0.99
69 0.148 0.178 0.671- 52 0.99
70 0.421 0.188 0.607- 53 0.99
71 0.762 0.146 0.254- 54 0.97
72 0.587 0.177 0.081- 55 0.99
73 0.853 0.174 0.681- 56 0.98
74 0.509 0.754 0.573- 40 1.64
75 0.219 0.776 0.638-
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)
0.014614420 0.466254850 0.078086580
0.995018590 0.547490420 0.441397520
0.265992810 0.466183250 0.196636310
0.244214640 0.548152280 0.312545580
0.000096960 0.237438470 0.432358500
0.250096960 0.237438470 0.317373100
0.000096960 0.310355830 0.062975640
0.250096960 0.310355830 0.186755960
0.000096960 0.386859960 0.436588090
0.250096960 0.386859960 0.313143510
0.002902560 0.467260850 0.560816050
0.003888190 0.549775820 0.956847630
0.248501470 0.470389220 0.695532930
0.243474150 0.552339720 0.826986900
0.250096960 0.237438470 0.817373100
0.000096960 0.310355830 0.562975640
0.250096960 0.310355830 0.686755960
0.000096960 0.386859960 0.936588090
0.250096960 0.386859960 0.813143510
0.510706950 0.467681520 0.060904180
0.498286830 0.556078690 0.439538270
0.751833630 0.465969230 0.196859800
0.749992410 0.547316370 0.311523840
0.500096960 0.237438470 0.432358500
0.750096960 0.237438470 0.317373100
0.500096960 0.310355830 0.062975640
0.750096960 0.310355830 0.186755960
0.500096960 0.386859960 0.436588090
0.750096960 0.386859960 0.313143510
0.494250390 0.469161320 0.560482890
0.482420750 0.553999590 0.957640230
0.748395250 0.467881130 0.681676750
0.743151650 0.534908410 0.847507300
0.500096960 0.237438470 0.932358500
0.750096960 0.237438470 0.817373100
0.750096960 0.310355830 0.686755960
0.500096960 0.386859960 0.936588090
0.750096960 0.386859960 0.813143510
0.246657350 0.679599780 0.739710280
0.486041170 0.691516020 0.516067560
0.237123070 0.610792080 0.758217990
0.521835980 0.615066370 0.506538700
0.993385900 0.596707290 0.545253540
0.247289400 0.600643100 0.215274750
0.004869570 0.604668980 0.050266100
0.756138050 0.600304420 0.215122010
0.498134640 0.606014570 0.057201680
0.717515590 0.477236210 0.939678010
0.303564800 0.679195490 0.594501160
0.002531810 0.180463320 0.528329860
0.256292850 0.177491140 0.240478310
0.240957250 0.179394720 0.732230140
0.516925170 0.195220580 0.548889810
0.736521240 0.181661650 0.221045450
0.487672700 0.181898500 0.025738880
0.806447280 0.176289390 0.765097750
0.429362360 0.708528170 0.862769580
0.426453660 0.708565450 0.337178000
0.004881290 0.705673860 0.783543080
0.782064470 0.694882160 0.528850050
0.912364490 0.628685610 0.534211860
0.147884050 0.605245970 0.156516130
0.904011200 0.607397100 0.109160370
0.653606370 0.606539980 0.160135480
0.398957710 0.609910120 0.117852270
0.822117150 0.453274190 0.945037200
0.021060690 0.145335480 0.486600100
0.323205970 0.175892510 0.162413740
0.147540830 0.177940470 0.670668510
0.421350500 0.187750120 0.607113910
0.761863610 0.145623120 0.254247080
0.587444260 0.177376870 0.081133860
0.853024570 0.173875970 0.680714790
0.509337590 0.753689860 0.572711830
0.218692900 0.775502580 0.637594700
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)
0.01461442 0.46625485 0.07808658
0.99501859 0.54749042 0.44139752
0.26599281 0.46618325 0.19663631
0.24421464 0.54815228 0.31254558
0.00009696 0.23743847 0.43235850
0.25009696 0.23743847 0.31737310
0.00009696 0.31035583 0.06297564
0.25009696 0.31035583 0.18675596
0.00009696 0.38685996 0.43658809
0.25009696 0.38685996 0.31314351
0.00290256 0.46726085 0.56081605
0.00388819 0.54977582 0.95684763
0.24850147 0.47038922 0.69553293
0.24347415 0.55233972 0.82698690
0.25009696 0.23743847 0.81737310
0.00009696 0.31035583 0.56297564
0.25009696 0.31035583 0.68675596
0.00009696 0.38685996 0.93658809
0.25009696 0.38685996 0.81314351
0.51070695 0.46768152 0.06090418
0.49828683 0.55607869 0.43953827
0.75183363 0.46596923 0.19685980
0.74999241 0.54731637 0.31152384
0.50009696 0.23743847 0.43235850
0.75009696 0.23743847 0.31737310
0.50009696 0.31035583 0.06297564
0.75009696 0.31035583 0.18675596
0.50009696 0.38685996 0.43658809
0.75009696 0.38685996 0.31314351
0.49425039 0.46916132 0.56048289
0.48242075 0.55399959 0.95764023
0.74839525 0.46788113 0.68167675
0.74315165 0.53490841 0.84750730
0.50009696 0.23743847 0.93235850
0.75009696 0.23743847 0.81737310
0.75009696 0.31035583 0.68675596
0.50009696 0.38685996 0.93658809
0.75009696 0.38685996 0.81314351
0.24665735 0.67959978 0.73971028
0.48604117 0.69151602 0.51606756
0.23712307 0.61079208 0.75821799
0.52183598 0.61506637 0.50653870
0.99338590 0.59670729 0.54525354
0.24728940 0.60064310 0.21527475
0.00486957 0.60466898 0.05026610
0.75613805 0.60030442 0.21512201
0.49813464 0.60601457 0.05720168
0.71751559 0.47723621 0.93967801
0.30356480 0.67919549 0.59450116
0.00253181 0.18046332 0.52832986
0.25629285 0.17749114 0.24047831
0.24095725 0.17939472 0.73223014
0.51692517 0.19522058 0.54888981
0.73652124 0.18166165 0.22104545
0.48767270 0.18189850 0.02573888
0.80644728 0.17628939 0.76509775
0.42936236 0.70852817 0.86276958
0.42645366 0.70856545 0.33717800
0.00488129 0.70567386 0.78354308
0.78206447 0.69488216 0.52885005
0.91236449 0.62868561 0.53421186
0.14788405 0.60524597 0.15651613
0.90401120 0.60739710 0.10916037
0.65360637 0.60653998 0.16013548
0.39895771 0.60991012 0.11785227
0.82211715 0.45327419 0.94503720
0.02106069 0.14533548 0.48660010
0.32320597 0.17589251 0.16241374
0.14754083 0.17794047 0.67066851
0.42135050 0.18775012 0.60711391
0.76186361 0.14562312 0.25424708
0.58744426 0.17737687 0.08113386
0.85302457 0.17387597 0.68071479
0.50933759 0.75368986 0.57271183
0.21869290 0.77550258 0.63759470
position of ions in cartesian coordinates (Angst):
0.17783455 11.38674673 0.84648449
7.82237671 13.33185949 4.78489586
2.13633654 11.37184373 2.13160297
1.98302662 13.36233165 3.38809800
0.05117079 5.75509836 4.68690988
1.98845422 5.76785597 3.44042992
0.04403758 7.57820379 0.68267687
1.99207460 7.56447039 2.02449670
0.07083501 9.40653577 4.73276004
2.00773746 9.42023193 3.39457976
0.10870756 11.35777492 6.07943243
0.14495628 13.33052625 10.37254642
2.02344904 11.41928641 7.53980820
2.00098838 13.40759678 8.96481294
2.01097333 5.71238105 8.86059615
0.06655669 7.52272887 6.10284310
2.01459370 7.50899547 7.44466293
0.09335412 9.35106085 10.15292627
2.03025657 9.36475701 8.81474599
4.03181051 11.42352136 0.66022156
3.96388165 13.54196570 4.76474098
5.91122837 11.36658822 2.13402568
5.91268840 13.34201512 3.37702199
3.93609513 5.75509836 4.68690988
5.87337856 5.76785597 3.44042992
3.92896192 7.57820379 0.68267687
5.87699894 7.56447039 2.02449670
3.95575935 9.40653577 4.73276004
5.89266180 9.42023193 3.39457976
3.92663852 11.40425994 6.07582087
3.86366803 13.43366854 10.38113847
5.90659714 11.35952527 7.38960260
5.88205937 12.97929352 9.18726089
3.95861423 5.69962344 10.10707611
5.89589767 5.71238105 8.86059615
5.89951804 7.50899547 7.44466293
3.97827846 9.35106085 10.15292627
5.91518091 9.36475701 8.81474599
2.03837607 16.52755469 8.01870536
3.88983268 16.84360435 5.59434392
1.95616218 14.84382014 8.21933509
4.15756028 14.97620887 5.49104791
7.82078275 14.52321196 5.91072965
2.00937714 14.65601545 2.33364986
0.11890473 14.77271686 0.54490124
5.96300313 14.64775495 2.33199411
3.95198742 14.80483399 0.62008523
5.67950599 11.55954108 10.18642203
2.47394570 16.53378465 6.44459022
0.06698615 4.35196034 5.72727133
2.02531936 4.31125644 2.60686483
1.92855978 4.30322073 7.93761815
4.06659398 4.71035115 5.95014802
5.75628959 4.41534105 2.39620617
3.81400870 4.44279897 0.27901802
6.32340733 4.22367887 8.29391397
3.46727889 17.22091994 9.35270908
3.42101189 17.28014538 3.65512162
0.16518499 17.15994990 8.49386748
6.19090333 16.92445562 5.73291036
7.19492902 15.30599690 5.79103417
1.23496611 14.77503025 1.69668688
7.10810718 14.83285864 1.18333470
5.16468366 14.80625468 1.73592184
3.18463697 14.89331324 1.27755779
6.48936274 10.97330741 10.24451744
0.20449519 3.49805516 5.27490686
2.54149994 4.28084669 1.76061894
1.19976617 4.27450867 7.27026962
3.32564196 4.52131088 6.58131663
5.94999450 3.53086469 2.75612287
4.59112422 4.32614289 0.87951802
6.68119083 4.17405642 7.37917463
4.08149645 18.35686725 6.20838664
1.82899620 18.88277802 6.91173852
--------------------------------------------------------------------------------------------------------
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 1363
Maximum index for augmentation-charges 1476 (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) : 0.1936471E+04 (-0.1084722E+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 = 18087.37121686
-Hartree energ DENC = -30969.90301557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78325635
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01728417
eigenvalues EBANDS = -399.20968296
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1936.47076821 eV
energy without entropy = 1936.48805238 energy(sigma->0) = 1936.47652960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2045110E+04 (-0.1960124E+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 = 18087.37121686
-Hartree energ DENC = -30969.90301557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78325635
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01177887
eigenvalues EBANDS = -2444.32493280
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.63897633 eV
energy without entropy = -108.62719746 energy(sigma->0) = -108.63505004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.3099730E+03 (-0.3058519E+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 = 18087.37121686
-Hartree energ DENC = -30969.90301557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78325635
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01102354
eigenvalues EBANDS = -2754.32071672
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.61195784 eV
energy without entropy = -418.62298138 energy(sigma->0) = -418.61563235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1323288E+02 (-0.1318259E+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 = 18087.37121686
-Hartree energ DENC = -30969.90301557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78325635
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01034495
eigenvalues EBANDS = -2767.55292291
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.84484263 eV
energy without entropy = -431.85518757 energy(sigma->0) = -431.84829094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.5184749E+00 (-0.5181881E+00)
number of electron 310.9999972 magnetization
augmentation part 2.8920039 magnetization
Broyden mixing:
rms(total) = 0.41816E+01 rms(broyden)= 0.41785E+01
rms(prec ) = 0.43857E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -30969.90301557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78325635
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01029641
eigenvalues EBANDS = -2768.07134926
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.36331751 eV
energy without entropy = -432.37361392 energy(sigma->0) = -432.36674965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.3008163E+02 (-0.1349802E+02)
number of electron 310.9999995 magnetization
augmentation part -0.6735851 magnetization
Broyden mixing:
rms(total) = 0.41474E+01 rms(broyden)= 0.41450E+01
rms(prec ) = 0.45625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31361.35874391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.76166695
PAW double counting = 18036.30733132 -17380.16454882
entropy T*S EENTRO = -0.07842122
eigenvalues EBANDS = -2364.38743472
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.28169014 eV
energy without entropy = -402.20326892 energy(sigma->0) = -402.25554973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8438834E+01 (-0.3984188E+02)
number of electron 310.9999965 magnetization
augmentation part 0.5249152 magnetization
Broyden mixing:
rms(total) = 0.21900E+01 rms(broyden)= 0.21866E+01
rms(prec ) = 0.23008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
1.1282 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31377.77378570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.00288319
PAW double counting = 21136.13523440 -20478.95129273
entropy T*S EENTRO = -0.00972682
eigenvalues EBANDS = -2356.76229691
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72052430 eV
energy without entropy = -410.71079748 energy(sigma->0) = -410.71728203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4976924E+01 (-0.9688203E+00)
number of electron 310.9999968 magnetization
augmentation part 0.5209398 magnetization
Broyden mixing:
rms(total) = 0.13215E+01 rms(broyden)= 0.13213E+01
rms(prec ) = 0.14314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
0.3913 0.9191 1.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31425.37259681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.68744145
PAW double counting = 26015.62289948 -25359.41961460
entropy T*S EENTRO = -0.00183288
eigenvalues EBANDS = -2306.89835748
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.74360058 eV
energy without entropy = -405.74176769 energy(sigma->0) = -405.74298962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.4667594E+01 (-0.7209533E+00)
number of electron 310.9999968 magnetization
augmentation part 0.5502671 magnetization
Broyden mixing:
rms(total) = 0.57426E+00 rms(broyden)= 0.57407E+00
rms(prec ) = 0.68647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.2283 0.3840 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31469.88658073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.31328580
PAW double counting = 30450.53180899 -29795.21646981
entropy T*S EENTRO = -0.01674892
eigenvalues EBANDS = -2261.43976243
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07600683 eV
energy without entropy = -401.05925791 energy(sigma->0) = -401.07042386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1647859E+01 (-0.4119378E+00)
number of electron 310.9999971 magnetization
augmentation part 0.2745067 magnetization
Broyden mixing:
rms(total) = 0.31792E+00 rms(broyden)= 0.31576E+00
rms(prec ) = 0.34034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.1798 0.9446 0.9446 0.3744 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31488.58192598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.47892738
PAW double counting = 31963.77101855 -31308.66564488
entropy T*S EENTRO = -0.06446834
eigenvalues EBANDS = -2243.00451485
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42814786 eV
energy without entropy = -399.36367952 energy(sigma->0) = -399.40665841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4748212E-02 (-0.1424824E+00)
number of electron 310.9999984 magnetization
augmentation part 0.0862995 magnetization
Broyden mixing:
rms(total) = 0.59817E+00 rms(broyden)= 0.59643E+00
rms(prec ) = 0.63008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
2.1538 0.9401 0.9401 0.3931 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31481.45089412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.27732403
PAW double counting = 31823.32768375 -31168.01635605
entropy T*S EENTRO = -0.08777628
eigenvalues EBANDS = -2250.12133765
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.43289607 eV
energy without entropy = -399.34511979 energy(sigma->0) = -399.40363731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.1110391E-01 (-0.8525244E-01)
number of electron 310.9999966 magnetization
augmentation part 0.4070682 magnetization
Broyden mixing:
rms(total) = 0.31185E+00 rms(broyden)= 0.30598E+00
rms(prec ) = 0.39705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
1.9507 1.0753 1.0753 0.8223 0.4057 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31480.44148451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.09239711
PAW double counting = 31663.98438817 -31008.58487217
entropy T*S EENTRO = 0.01903870
eigenvalues EBANDS = -2251.12971972
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42179216 eV
energy without entropy = -399.44083086 energy(sigma->0) = -399.42813839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3084858E+00 (-0.3652724E+00)
number of electron 310.9999997 magnetization
augmentation part -0.2267443 magnetization
Broyden mixing:
rms(total) = 0.12903E+01 rms(broyden)= 0.12854E+01
rms(prec ) = 0.14354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
1.9483 1.1732 0.6612 0.6612 0.9027 0.7516 0.3790 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31471.18247660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02641966
PAW double counting = 31328.10162507 -30672.41793804
entropy T*S EENTRO = -0.03418668
eigenvalues EBANDS = -2260.86218165
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73027796 eV
energy without entropy = -399.69609128 energy(sigma->0) = -399.71888240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.5708607E+00 (-0.2062218E+00)
number of electron 310.9999981 magnetization
augmentation part 0.1664151 magnetization
Broyden mixing:
rms(total) = 0.31044E+00 rms(broyden)= 0.30589E+00
rms(prec ) = 0.33871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
2.2698 1.5344 0.9958 0.9958 1.0465 0.3763 0.4568 0.4568 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31472.88078726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02335754
PAW double counting = 31262.86583425 -30607.10283658
entropy T*S EENTRO = -0.06712751
eigenvalues EBANDS = -2258.63631801
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15941731 eV
energy without entropy = -399.09228980 energy(sigma->0) = -399.13704147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6935716E-01 (-0.2439229E-01)
number of electron 310.9999986 magnetization
augmentation part 0.0056428 magnetization
Broyden mixing:
rms(total) = 0.61087E+00 rms(broyden)= 0.61016E+00
rms(prec ) = 0.68929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
2.0145 1.6392 1.6392 0.9720 0.9720 0.4723 0.4723 0.3828 0.3828 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31470.38564730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.13705341
PAW double counting = 31213.21136174 -30557.32403171
entropy T*S EENTRO = -0.07383514
eigenvalues EBANDS = -2261.43213573
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.22877446 eV
energy without entropy = -399.15493932 energy(sigma->0) = -399.20416275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.9358233E-01 (-0.9546245E-01)
number of electron 310.9999973 magnetization
augmentation part 0.3174402 magnetization
Broyden mixing:
rms(total) = 0.18463E+00 rms(broyden)= 0.17637E+00
rms(prec ) = 0.19769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.3457 1.7858 1.1764 1.0346 1.0346 0.7067 0.4974 0.4974 0.3712 0.3853
0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31468.79531517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02675571
PAW double counting = 31002.74844814 -30346.74780342
entropy T*S EENTRO = -0.03784169
eigenvalues EBANDS = -2262.96789598
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13519213 eV
energy without entropy = -399.09735045 energy(sigma->0) = -399.12257824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.1504570E+00 (-0.9999260E-01)
number of electron 310.9999987 magnetization
augmentation part -0.0401870 magnetization
Broyden mixing:
rms(total) = 0.69647E+00 rms(broyden)= 0.69514E+00
rms(prec ) = 0.80610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
2.1082 2.1082 1.0518 1.0518 1.0536 0.7738 0.4828 0.4828 0.3840 0.3436
0.1501 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31468.69479776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.10227600
PAW double counting = 31054.44796307 -30398.44473641
entropy T*S EENTRO = -0.09595137
eigenvalues EBANDS = -2263.23886293
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.28564912 eV
energy without entropy = -399.18969775 energy(sigma->0) = -399.25366533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.1382530E+00 (-0.5151335E-01)
number of electron 310.9999977 magnetization
augmentation part 0.2373501 magnetization
Broyden mixing:
rms(total) = 0.88390E-01 rms(broyden)= 0.83874E-01
rms(prec ) = 0.95409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
2.5228 1.6074 1.6074 1.1847 1.1847 0.7691 0.6611 0.4851 0.4851 0.3930
0.3930 0.1505 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31468.89703303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.04710423
PAW double counting = 31026.91768589 -30370.89599077
entropy T*S EENTRO = -0.06862453
eigenvalues EBANDS = -2262.88899820
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14739614 eV
energy without entropy = -399.07877161 energy(sigma->0) = -399.12452130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.2753642E-01 (-0.1638008E-02)
number of electron 310.9999975 magnetization
augmentation part 0.2774082 magnetization
Broyden mixing:
rms(total) = 0.39960E-01 rms(broyden)= 0.36869E-01
rms(prec ) = 0.42919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
2.7466 2.0855 2.0855 1.1115 1.1115 0.8010 0.8010 0.4944 0.4944 0.6327
0.3833 0.4140 0.1505 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31470.51221010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.09138838
PAW double counting = 31091.18667399 -30435.17729802
entropy T*S EENTRO = -0.06156829
eigenvalues EBANDS = -2261.34037879
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.17493256 eV
energy without entropy = -399.11336427 energy(sigma->0) = -399.15440980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1485413E-01 (-0.9891708E-03)
number of electron 310.9999974 magnetization
augmentation part 0.2964063 magnetization
Broyden mixing:
rms(total) = 0.53018E-01 rms(broyden)= 0.52642E-01
rms(prec ) = 0.65956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
2.7289 2.0117 2.0117 1.2406 1.2406 0.9325 0.9325 0.6985 0.4857 0.4857
0.5555 0.3845 0.4124 0.1505 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31472.70712681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.14128248
PAW double counting = 31154.87490572 -30498.88589194
entropy T*S EENTRO = -0.05625829
eigenvalues EBANDS = -2259.19515811
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.18978669 eV
energy without entropy = -399.13352840 energy(sigma->0) = -399.17103393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.1873789E-02 (-0.2397543E-03)
number of electron 310.9999974 magnetization
augmentation part 0.2968976 magnetization
Broyden mixing:
rms(total) = 0.55062E-01 rms(broyden)= 0.55048E-01
rms(prec ) = 0.65787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.8098 1.9956 1.9956 1.6640 1.1028 0.9642 0.9642 0.6680 0.6680 0.4890
0.4890 0.5522 0.3842 0.4104 0.1505 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31473.27976286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.15135947
PAW double counting = 31150.28457410 -30494.29515250
entropy T*S EENTRO = -0.05559254
eigenvalues EBANDS = -2258.63554641
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19166048 eV
energy without entropy = -399.13606794 energy(sigma->0) = -399.17312964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.8493725E-02 (-0.6809171E-03)
number of electron 310.9999972 magnetization
augmentation part 0.3416225 magnetization
Broyden mixing:
rms(total) = 0.16154E+00 rms(broyden)= 0.16137E+00
rms(prec ) = 0.18795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.9370 2.0570 2.0570 1.8399 0.9316 0.9316 1.0448 0.7981 0.7981 0.4879
0.4879 0.5915 0.5915 0.3845 0.4099 0.1505 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31473.91054851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.15613710
PAW double counting = 31150.31186380 -30494.32353363
entropy T*S EENTRO = -0.03566592
eigenvalues EBANDS = -2258.03686731
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.20015421 eV
energy without entropy = -399.16448828 energy(sigma->0) = -399.18826557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.7394584E-02 (-0.6502197E-03)
number of electron 310.9999974 magnetization
augmentation part 0.2859242 magnetization
Broyden mixing:
rms(total) = 0.42924E-01 rms(broyden)= 0.42378E-01
rms(prec ) = 0.48822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
3.1155 1.9561 1.5958 1.5958 1.1834 1.1834 1.1231 1.1231 0.8949 0.6408
0.6408 0.4880 0.4880 0.4064 0.3847 0.3692 0.1505 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31474.23702668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.17728540
PAW double counting = 31163.14296038 -30507.15923387
entropy T*S EENTRO = -0.05825393
eigenvalues EBANDS = -2257.69695120
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19275962 eV
energy without entropy = -399.13450570 energy(sigma->0) = -399.17334165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.6255204E-02 (-0.2389051E-03)
number of electron 310.9999973 magnetization
augmentation part 0.3183222 magnetization
Broyden mixing:
rms(total) = 0.10877E+00 rms(broyden)= 0.10872E+00
rms(prec ) = 0.12666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
3.3097 2.5254 1.9362 1.9362 1.5039 1.0000 1.0000 1.0227 1.0227 0.7246
0.7246 0.4887 0.4887 0.5778 0.4097 0.3842 0.1505 0.1975 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31474.35289008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.15968351
PAW double counting = 31153.57304400 -30497.58541088
entropy T*S EENTRO = -0.04612547
eigenvalues EBANDS = -2257.58577618
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19901483 eV
energy without entropy = -399.15288936 energy(sigma->0) = -399.18363967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1198599E-02 (-0.3193798E-03)
number of electron 310.9999975 magnetization
augmentation part 0.2830041 magnetization
Broyden mixing:
rms(total) = 0.32210E-01 rms(broyden)= 0.31927E-01
rms(prec ) = 0.36581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
4.3762 2.5100 1.9431 1.9431 1.3609 0.9943 0.9943 1.1069 1.1069 0.8233
0.8233 0.4884 0.4884 0.6206 0.6206 0.4091 0.3843 0.1505 0.1975 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18087.37121686
-Hartree energ DENC = -31474.70508605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.16832452
PAW double counting = 31152.12678976 -30496.14075834
entropy T*S EENTRO = -0.06048730
eigenvalues EBANDS = -2257.22505909
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19781623 eV
energy without entropy = -399.13732893 energy(sigma->0) = -399.17765380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------