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 23:16:39
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 0.467 0.079- 3 2.35 22 2.43 12 2.46 18 2.48
2 0.997 0.548 0.444- 43 1.64 11 2.36 23 2.39 4 2.40
3 0.267 0.467 0.198- 10 2.33 1 2.35 4 2.36 20 2.41
4 0.248 0.549 0.314- 44 1.67 3 2.36 2 2.40 21 2.41
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 0.310 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 11 2.36 29 2.36
10 0.250 0.387 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.004 0.467 0.561- 9 2.36 2 2.36 32 2.37 13 2.41
12 0.006 0.551 0.955- 45 1.67 14 2.35 33 2.39 1 2.46
13 0.249 0.471 0.696- 30 2.41 11 2.41 19 2.43 14 2.47
14 0.244 0.556 0.821- 41 1.60 12 2.35 31 2.36 13 2.47
15 0.250 0.238 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 2.48
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.43
20 0.511 0.468 0.060- 48 2.08 37 2.39 22 2.40 3 2.41 31 2.42
21 0.497 0.557 0.445- 42 1.61 4 2.41 23 2.42 30 2.46
22 0.750 0.467 0.200- 29 2.32 23 2.35 20 2.40 1 2.43
23 0.749 0.549 0.314- 46 1.67 22 2.35 2 2.39 21 2.42
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 0.310 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 2.42
29 0.750 0.387 0.313- 27 2.31 22 2.32 28 2.35 9 2.36
30 0.495 0.470 0.559- 32 2.38 13 2.41 28 2.42 21 2.46
31 0.481 0.554 0.956- 47 1.67 14 2.36 33 2.39 20 2.42
32 0.749 0.468 0.681- 11 2.37 30 2.38 33 2.42 38 2.46
33 0.743 0.535 0.848- 48 1.75 12 2.39 31 2.39 32 2.42
34 0.500 0.238 0.932- 55 1.71 26 2.26 35 2.30 15 2.31
35 0.750 0.238 0.817- 56 1.65 36 2.29 34 2.30
36 0.750 0.310 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 2.39
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.46
39 0.238 0.687 0.728- 49 1.64 41 1.79 59 2.04 57 2.06 75 2.08
40 0.497 0.692 0.520- 74 1.64 49 1.64 42 1.92 58 2.06 60 2.18
41 0.239 0.614 0.754- 14 1.60 39 1.79
42 0.519 0.614 0.518- 21 1.61 40 1.92
43 0.992 0.596 0.550- 61 1.00 2 1.64
44 0.249 0.601 0.215- 62 1.01 4 1.67
45 0.007 0.604 0.051- 63 1.01 12 1.67
46 0.757 0.600 0.213- 64 1.01 23 1.67
47 0.500 0.606 0.057- 65 1.02 31 1.67
48 0.718 0.477 0.940- 66 1.00 33 1.75 20 2.08
49 0.319 0.674 0.590- 40 1.64 39 1.64
50 0.003 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 0.179 0.732- 69 0.99 15 1.69
53 0.517 0.195 0.549- 70 0.99 24 1.64
54 0.736 0.182 0.221- 71 0.97 25 1.71
55 0.488 0.182 0.026- 72 0.99 34 1.71
56 0.807 0.176 0.765- 73 0.98 35 1.65
57 0.415 0.710 0.859- 39 2.06
58 0.419 0.710 0.343- 40 2.06
59 0.991 0.699 0.785- 39 2.04
60 0.774 0.687 0.494- 40 2.18
61 0.919 0.629 0.534- 43 1.00
62 0.148 0.606 0.156- 44 1.01
63 0.904 0.607 0.110- 45 1.01
64 0.654 0.607 0.159- 46 1.01
65 0.400 0.610 0.117- 47 1.02
66 0.823 0.453 0.946- 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 0.670- 52 0.99
70 0.421 0.188 0.607- 53 0.99
71 0.761 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 0.536 0.750 0.594- 40 1.64
75 0.192 0.761 0.644- 39 2.08
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)
0.014902830 0.466960330 0.079226650
0.996743610 0.548031470 0.444035010
0.267240360 0.466651720 0.198167430
0.247578540 0.548999040 0.313586560
0.000129280 0.237547120 0.432313770
0.250129280 0.237547120 0.317328370
0.000129280 0.310464480 0.062930910
0.250129280 0.310464480 0.186711230
0.000129280 0.386968610 0.436543360
0.250129280 0.386968610 0.313098780
0.004045700 0.466936880 0.560874240
0.006390700 0.550610830 0.955208310
0.249217320 0.471082790 0.696033160
0.244106230 0.556381840 0.820974830
0.250129280 0.237547120 0.817328370
0.000129280 0.310464480 0.562930910
0.250129280 0.310464480 0.686711230
0.000129280 0.386968610 0.936543360
0.250129280 0.386968610 0.813098780
0.511422390 0.468095140 0.060486740
0.496766550 0.556988720 0.444777130
0.750121590 0.467055120 0.199829840
0.748999530 0.549136780 0.314441210
0.500129280 0.237547120 0.432313770
0.750129280 0.237547120 0.317328370
0.500129280 0.310464480 0.062930910
0.750129280 0.310464480 0.186711230
0.500129280 0.386968610 0.436543360
0.750129280 0.386968610 0.313098780
0.494519460 0.470377550 0.559238370
0.480851880 0.554411500 0.955985600
0.748754220 0.468160360 0.681224330
0.743330060 0.534903280 0.847541600
0.500129280 0.237547120 0.932313770
0.750129280 0.237547120 0.817328370
0.750129280 0.310464480 0.686711230
0.500129280 0.386968610 0.936543360
0.750129280 0.386968610 0.813098780
0.238362460 0.686611640 0.728360530
0.496545960 0.692413330 0.520057190
0.239268240 0.614472150 0.753853190
0.519455450 0.614163230 0.518328630
0.991826370 0.596286770 0.550045370
0.248744900 0.600785010 0.214698380
0.006596300 0.604420780 0.051491150
0.757294600 0.600159980 0.212980910
0.499880230 0.605709850 0.057340040
0.717924860 0.477315210 0.939917520
0.319208190 0.674225750 0.590474010
0.002614780 0.180525150 0.528157480
0.256739040 0.177628120 0.240318880
0.241105800 0.179488040 0.731998030
0.516706720 0.195351810 0.548915670
0.736400420 0.181722060 0.221187260
0.487631430 0.181990260 0.025811390
0.806523670 0.176352910 0.764983120
0.415334180 0.710136780 0.859264590
0.419318800 0.709722810 0.343382070
0.991004600 0.699075120 0.784957860
0.774372090 0.687315630 0.493567330
0.918618800 0.629403740 0.533695000
0.148289610 0.605605900 0.156226790
0.904388970 0.607439930 0.109599860
0.653697050 0.606841200 0.158561220
0.399544210 0.610342130 0.117008080
0.822688520 0.453382010 0.945676120
0.021108430 0.145360530 0.486599170
0.323406360 0.175971080 0.162213520
0.147548680 0.178054300 0.670418600
0.421329910 0.187844460 0.607163340
0.761305390 0.145681080 0.254277880
0.587480320 0.177464460 0.081134420
0.853128810 0.173951480 0.680523260
0.536286800 0.749702470 0.593594720
0.191957380 0.761326810 0.644137780
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)
0.01490283 0.46696033 0.07922665
0.99674361 0.54803147 0.44403501
0.26724036 0.46665172 0.19816743
0.24757854 0.54899904 0.31358656
0.00012928 0.23754712 0.43231377
0.25012928 0.23754712 0.31732837
0.00012928 0.31046448 0.06293091
0.25012928 0.31046448 0.18671123
0.00012928 0.38696861 0.43654336
0.25012928 0.38696861 0.31309878
0.00404570 0.46693688 0.56087424
0.00639070 0.55061083 0.95520831
0.24921732 0.47108279 0.69603316
0.24410623 0.55638184 0.82097483
0.25012928 0.23754712 0.81732837
0.00012928 0.31046448 0.56293091
0.25012928 0.31046448 0.68671123
0.00012928 0.38696861 0.93654336
0.25012928 0.38696861 0.81309878
0.51142239 0.46809514 0.06048674
0.49676655 0.55698872 0.44477713
0.75012159 0.46705512 0.19982984
0.74899953 0.54913678 0.31444121
0.50012928 0.23754712 0.43231377
0.75012928 0.23754712 0.31732837
0.50012928 0.31046448 0.06293091
0.75012928 0.31046448 0.18671123
0.50012928 0.38696861 0.43654336
0.75012928 0.38696861 0.31309878
0.49451946 0.47037755 0.55923837
0.48085188 0.55441150 0.95598560
0.74875422 0.46816036 0.68122433
0.74333006 0.53490328 0.84754160
0.50012928 0.23754712 0.93231377
0.75012928 0.23754712 0.81732837
0.75012928 0.31046448 0.68671123
0.50012928 0.38696861 0.93654336
0.75012928 0.38696861 0.81309878
0.23836246 0.68661164 0.72836053
0.49654596 0.69241333 0.52005719
0.23926824 0.61447215 0.75385319
0.51945545 0.61416323 0.51832863
0.99182637 0.59628677 0.55004537
0.24874490 0.60078501 0.21469838
0.00659630 0.60442078 0.05149115
0.75729460 0.60015998 0.21298091
0.49988023 0.60570985 0.05734004
0.71792486 0.47731521 0.93991752
0.31920819 0.67422575 0.59047401
0.00261478 0.18052515 0.52815748
0.25673904 0.17762812 0.24031888
0.24110580 0.17948804 0.73199803
0.51670672 0.19535181 0.54891567
0.73640042 0.18172206 0.22118726
0.48763143 0.18199026 0.02581139
0.80652367 0.17635291 0.76498312
0.41533418 0.71013678 0.85926459
0.41931880 0.70972281 0.34338207
0.99100460 0.69907512 0.78495786
0.77437209 0.68731563 0.49356733
0.91861880 0.62940374 0.53369500
0.14828961 0.60560590 0.15622679
0.90438897 0.60743993 0.10959986
0.65369705 0.60684120 0.15856122
0.39954421 0.61034213 0.11700808
0.82268852 0.45338201 0.94567612
0.02110843 0.14536053 0.48659917
0.32340636 0.17597108 0.16221352
0.14754868 0.17805430 0.67041860
0.42132991 0.18784446 0.60716334
0.76130539 0.14568108 0.25427788
0.58748032 0.17746446 0.08113442
0.85312881 0.17395148 0.68052326
0.53628680 0.74970247 0.59359472
0.19195738 0.76132681 0.64413778
position of ions in cartesian coordinates (Angst):
0.18021875 11.40386238 0.85884323
7.83596915 13.34479028 4.81348713
2.14615983 11.38312340 2.14820082
2.00932086 13.38291122 3.39938257
0.05143405 5.75775876 4.68642499
1.98871749 5.77051637 3.43994503
0.04430085 7.58086419 0.68219199
1.99233786 7.56713079 2.02401181
0.07109828 9.40919617 4.73227516
2.00800073 9.42289233 3.39409487
0.11754998 11.34985053 6.08006323
0.16443539 13.35111603 10.35477565
2.02912401 11.43618198 7.54523086
2.00615558 13.50705446 8.89964010
2.01123659 5.71504145 8.86011126
0.06681996 7.52538927 6.10235822
2.01485697 7.51165587 7.44417804
0.09361739 9.35372125 10.15244139
2.03051983 9.36741741 8.81426110
4.03740448 11.43367667 0.65569637
3.95242385 13.56362586 4.82153196
5.89820136 11.39279817 2.16622190
5.90534252 13.38618281 3.40864726
3.93635839 5.75775876 4.68642499
5.87364183 5.77051637 3.43994503
3.92922519 7.58086419 0.68219199
5.87726220 7.56713079 2.02401181
3.95602262 9.40919617 4.73227516
5.89292507 9.42289233 3.39409487
3.92883161 11.43412305 6.06232986
3.85145731 13.44391932 10.36320173
5.90940230 11.36639993 7.38469822
5.88344647 12.97916433 9.18763272
3.95887750 5.70228384 10.10659122
5.89616093 5.71504145 8.86011126
5.89978131 7.51165587 7.44417804
3.97854173 9.35372125 10.15244139
5.91544417 9.36741741 8.81426110
1.97432870 16.70018594 7.89567030
3.97174994 16.86509223 5.63759284
1.97311285 14.93424645 8.17201921
4.13947721 14.95282776 5.61885467
7.80882645 14.51240267 5.96267468
2.02067869 14.65954772 2.32740182
0.13234399 14.76651486 0.55818118
5.97187409 14.64446235 2.30878387
3.96551691 14.79737119 0.62158510
5.68270704 11.56144529 10.18901840
2.59466340 16.41276951 6.40093458
0.06763111 4.35349061 5.72540267
2.02879686 4.31462197 2.60513656
1.92971570 4.30552725 7.93510201
4.06491492 4.71355558 5.95042836
5.75536510 4.41680176 2.39774343
3.81370326 4.44503357 0.27980405
6.32400398 4.22524403 8.29267135
3.35833384 17.26062374 9.31471383
3.36600536 17.30774327 3.72237580
7.82641761 16.99851772 8.50920417
6.12855950 16.74344194 5.35043395
7.24359437 15.32360556 5.78543123
1.23815113 14.78385915 1.69355034
7.11106777 14.83385665 1.18809892
5.16535659 14.81379125 1.71885634
3.18921227 14.90396536 1.26840649
6.49384503 10.97587168 10.25144354
0.20486934 3.49866749 5.27489678
2.54305816 4.28278918 1.75844849
1.19983075 4.27731844 7.26756051
3.32549650 4.52361109 6.58185246
5.94566616 3.53227784 2.75645676
4.59141584 4.32828356 0.87952409
6.68200197 4.17592316 7.37709839
4.29130860 18.25709727 6.43476411
1.61971245 18.53559193 6.98266769
--------------------------------------------------------------------------------------------------------
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 287434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7024. 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 1361
Maximum index for augmentation-charges 1485 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.139
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.1940501E+04 (-0.1084811E+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 = 18579.35161995
-Hartree energ DENC = -31458.84580580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.17355063
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.03401011
eigenvalues EBANDS = -398.59087092
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1940.50076145 eV
energy without entropy = 1940.53477156 energy(sigma->0) = 1940.51209815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2050295E+04 (-0.1963418E+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 = 18579.35161995
-Hartree energ DENC = -31458.84580580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.17355063
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00253382
eigenvalues EBANDS = -2448.92219433
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.79401802 eV
energy without entropy = -109.79655184 energy(sigma->0) = -109.79486263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.3095099E+03 (-0.3055364E+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 = 18579.35161995
-Hartree energ DENC = -31458.84580580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.17355063
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01239425
eigenvalues EBANDS = -2758.44197499
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.30393826 eV
energy without entropy = -419.31633251 energy(sigma->0) = -419.30806967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1260396E+02 (-0.1255592E+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 = 18579.35161995
-Hartree energ DENC = -31458.84580580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.17355063
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01227299
eigenvalues EBANDS = -2771.04581495
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.90789947 eV
energy without entropy = -431.92017247 energy(sigma->0) = -431.91199047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4751411E+00 (-0.4749330E+00)
number of electron 310.9999986 magnetization
augmentation part 2.8616309 magnetization
Broyden mixing:
rms(total) = 0.41798E+01 rms(broyden)= 0.41767E+01
rms(prec ) = 0.43800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31458.84580580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.17355063
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01225445
eigenvalues EBANDS = -2771.52093748
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.38304054 eV
energy without entropy = -432.39529500 energy(sigma->0) = -432.38712536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3161341E+02 (-0.1345278E+02)
number of electron 310.9999991 magnetization
augmentation part 0.4109490 magnetization
Broyden mixing:
rms(total) = 0.25617E+01 rms(broyden)= 0.25600E+01
rms(prec ) = 0.26389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31858.76889817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.92609625
PAW double counting = 18027.52953951 -17371.24784172
entropy T*S EENTRO = 0.03441238
eigenvalues EBANDS = -2357.86180286
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76963126 eV
energy without entropy = -400.80404364 energy(sigma->0) = -400.78110205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.1070210E+01 (-0.4470077E+01)
number of electron 310.9999990 magnetization
augmentation part 0.2715602 magnetization
Broyden mixing:
rms(total) = 0.12909E+01 rms(broyden)= 0.12894E+01
rms(prec ) = 0.13880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
0.8621 1.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31870.38757134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.90773119
PAW double counting = 24455.97064437 -23799.89869047
entropy T*S EENTRO = 0.00878899
eigenvalues EBANDS = -2350.05960715
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.83984107 eV
energy without entropy = -401.84863006 energy(sigma->0) = -401.84277073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.9295585E+00 (-0.1042715E+01)
number of electron 311.0000013 magnetization
augmentation part -0.2005355 magnetization
Broyden mixing:
rms(total) = 0.12539E+01 rms(broyden)= 0.12491E+01
rms(prec ) = 0.14237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
1.3040 1.0488 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31922.02383194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.93574438
PAW double counting = 28642.18427893 -27986.24747884
entropy T*S EENTRO = 0.00682353
eigenvalues EBANDS = -2300.38468199
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.91028257 eV
energy without entropy = -400.91710610 energy(sigma->0) = -400.91255708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.8697978E-01 (-0.4160239E+01)
number of electron 310.9999985 magnetization
augmentation part 0.4341999 magnetization
Broyden mixing:
rms(total) = 0.65640E+00 rms(broyden)= 0.64982E+00
rms(prec ) = 0.70097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
1.9092 0.9052 0.9052 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31921.03593450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.75138990
PAW double counting = 29554.54541667 -28898.13442717
entropy T*S EENTRO = -0.02746763
eigenvalues EBANDS = -2301.71510298
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.99726235 eV
energy without entropy = -400.96979472 energy(sigma->0) = -400.98810647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.4441455E+00 (-0.1903361E+00)
number of electron 310.9999986 magnetization
augmentation part 0.5148146 magnetization
Broyden mixing:
rms(total) = 0.51054E+00 rms(broyden)= 0.51017E+00
rms(prec ) = 0.57492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.1775 0.9854 0.9854 0.7489 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31940.55350295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71855556
PAW double counting = 31069.39335594 -30413.29933368
entropy T*S EENTRO = 0.00527072
eigenvalues EBANDS = -2283.43632577
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.55311682 eV
energy without entropy = -400.55838754 energy(sigma->0) = -400.55487372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5337324E+00 (-0.1524136E+00)
number of electron 310.9999988 magnetization
augmentation part 0.3886314 magnetization
Broyden mixing:
rms(total) = 0.28714E+00 rms(broyden)= 0.28690E+00
rms(prec ) = 0.31914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.1883 1.0912 1.0912 0.9314 0.3823 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31964.02052572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.17806708
PAW double counting = 31749.08047941 -31093.29178744
entropy T*S EENTRO = -0.03745566
eigenvalues EBANDS = -2260.54702542
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01938440 eV
energy without entropy = -399.98192874 energy(sigma->0) = -400.00689918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.8068570E-01 (-0.1002595E+00)
number of electron 310.9999999 magnetization
augmentation part 0.1363726 magnetization
Broyden mixing:
rms(total) = 0.37178E+00 rms(broyden)= 0.36920E+00
rms(prec ) = 0.39753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
2.1598 1.0673 1.0673 0.9506 0.4271 0.4271 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31967.27684929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.64268045
PAW double counting = 31737.00040413 -31081.29792556
entropy T*S EENTRO = -0.04451011
eigenvalues EBANDS = -2257.58136166
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.93869869 eV
energy without entropy = -399.89418858 energy(sigma->0) = -399.92386199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.3818601E-01 (-0.3242623E-01)
number of electron 310.9999994 magnetization
augmentation part 0.2430008 magnetization
Broyden mixing:
rms(total) = 0.18240E+00 rms(broyden)= 0.18173E+00
rms(prec ) = 0.19081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
2.1496 1.1991 1.1991 0.8059 0.8059 0.6040 0.3960 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31966.32351585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.55533845
PAW double counting = 31665.90833566 -31010.16072346
entropy T*S EENTRO = -0.03747710
eigenvalues EBANDS = -2258.46133374
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.90051268 eV
energy without entropy = -399.86303558 energy(sigma->0) = -399.88802031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1221420E-01 (-0.2548296E-01)
number of electron 310.9999998 magnetization
augmentation part 0.1429536 magnetization
Broyden mixing:
rms(total) = 0.28622E+00 rms(broyden)= 0.28566E+00
rms(prec ) = 0.32358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
2.1381 2.1381 0.9765 0.9765 0.8896 0.8896 0.4704 0.4095 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31964.97693833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.53201051
PAW double counting = 31452.79931809 -30796.93404303
entropy T*S EENTRO = -0.04903261
eigenvalues EBANDS = -2259.90290487
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.91272688 eV
energy without entropy = -399.86369427 energy(sigma->0) = -399.89638268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.4387790E-01 (-0.6930929E-01)
number of electron 310.9999992 magnetization
augmentation part 0.3326305 magnetization
Broyden mixing:
rms(total) = 0.12849E+00 rms(broyden)= 0.12507E+00
rms(prec ) = 0.14456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.4037 2.4037 1.0365 0.9160 0.9160 0.6983 0.6983 0.4912 0.3953 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31959.78484285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.22020384
PAW double counting = 30955.64492785 -30299.57554771
entropy T*S EENTRO = -0.02924821
eigenvalues EBANDS = -2264.96320525
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86884898 eV
energy without entropy = -399.83960077 energy(sigma->0) = -399.85909958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.1150998E-01 (-0.8905213E-02)
number of electron 310.9999995 magnetization
augmentation part 0.2671033 magnetization
Broyden mixing:
rms(total) = 0.16350E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.17704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.4374 2.2240 1.0910 0.8582 0.8582 0.7922 0.7922 0.5281 0.4041 0.4041
0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31963.10618780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.43455693
PAW double counting = 30945.13297994 -30289.05070594
entropy T*S EENTRO = -0.06075303
eigenvalues EBANDS = -2261.84911242
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88035896 eV
energy without entropy = -399.81960593 energy(sigma->0) = -399.86010795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9487310E-05 (-0.2056695E-01)
number of electron 310.9999990 magnetization
augmentation part 0.3602682 magnetization
Broyden mixing:
rms(total) = 0.17098E+00 rms(broyden)= 0.16875E+00
rms(prec ) = 0.19668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
2.5337 2.0967 0.9534 0.9534 1.0966 0.8263 0.8263 0.6668 0.5327 0.3942
0.2104 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31966.22629616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.51267008
PAW double counting = 31060.70696049 -30404.65942161
entropy T*S EENTRO = -0.01740734
eigenvalues EBANDS = -2258.81573727
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88036845 eV
energy without entropy = -399.86296111 energy(sigma->0) = -399.87456601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.2394634E-02 (-0.1719239E-02)
number of electron 310.9999991 magnetization
augmentation part 0.3347818 magnetization
Broyden mixing:
rms(total) = 0.12709E+00 rms(broyden)= 0.12699E+00
rms(prec ) = 0.14888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.6184 2.2541 1.0066 1.0066 0.9433 0.9433 0.9149 0.6410 0.6410 0.5218
0.3793 0.3231 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31968.05445938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.58408551
PAW double counting = 31122.56866615 -30466.55112392
entropy T*S EENTRO = -0.02516993
eigenvalues EBANDS = -2257.01883561
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.87797382 eV
energy without entropy = -399.85280389 energy(sigma->0) = -399.86958384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.8497874E-02 (-0.2276766E-02)
number of electron 310.9999993 magnetization
augmentation part 0.2931687 magnetization
Broyden mixing:
rms(total) = 0.29449E-01 rms(broyden)= 0.27892E-01
rms(prec ) = 0.35018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
2.6167 1.9655 1.1424 1.1424 1.1737 0.8683 0.8683 0.8593 0.6980 0.6980
0.5249 0.3853 0.2109 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31968.60481679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.60364232
PAW double counting = 31111.85142223 -30455.83179783
entropy T*S EENTRO = -0.04214647
eigenvalues EBANDS = -2256.46464275
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86947594 eV
energy without entropy = -399.82732948 energy(sigma->0) = -399.85542712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.6740394E-02 (-0.9776861E-03)
number of electron 310.9999993 magnetization
augmentation part 0.2813776 magnetization
Broyden mixing:
rms(total) = 0.29913E-01 rms(broyden)= 0.29654E-01
rms(prec ) = 0.34936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.4147 2.4147 1.0359 1.0359 1.2729 1.2729 0.9523 0.9523 0.8405 0.6537
0.6537 0.5188 0.3849 0.3140 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31970.60066557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.65611709
PAW double counting = 31165.25167828 -30509.25774989
entropy T*S EENTRO = -0.04192700
eigenvalues EBANDS = -2254.50253260
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.87621634 eV
energy without entropy = -399.83428934 energy(sigma->0) = -399.86224067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.1123439E-02 (-0.4622943E-03)
number of electron 310.9999994 magnetization
augmentation part 0.2687177 magnetization
Broyden mixing:
rms(total) = 0.23820E-01 rms(broyden)= 0.23449E-01
rms(prec ) = 0.26588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
2.5513 2.5513 1.3885 1.3885 1.0834 1.0834 1.0515 0.9084 0.9084 0.7596
0.6514 0.6514 0.5203 0.3846 0.2109 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31970.63414827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.62462626
PAW double counting = 31115.16669692 -30459.14780206
entropy T*S EENTRO = -0.04828409
eigenvalues EBANDS = -2254.45729189
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.87733978 eV
energy without entropy = -399.82905569 energy(sigma->0) = -399.86124508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.3643755E-02 (-0.7512969E-03)
number of electron 310.9999993 magnetization
augmentation part 0.2931063 magnetization
Broyden mixing:
rms(total) = 0.36552E-01 rms(broyden)= 0.36362E-01
rms(prec ) = 0.41405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.8620 2.8620 1.9411 1.0985 1.0985 1.0168 1.0168 0.9805 0.8446 0.8446
0.6708 0.6708 0.7621 0.5229 0.3844 0.2109 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31971.25521947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.59180058
PAW double counting = 31076.29775340 -30420.25530399
entropy T*S EENTRO = -0.04217528
eigenvalues EBANDS = -2253.83670214
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88098353 eV
energy without entropy = -399.83880825 energy(sigma->0) = -399.86692511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1218921E-02 (-0.3206333E-03)
number of electron 310.9999994 magnetization
augmentation part 0.2774726 magnetization
Broyden mixing:
rms(total) = 0.76397E-02 rms(broyden)= 0.68779E-02
rms(prec ) = 0.87014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
4.0917 2.3242 2.3242 1.1034 1.1034 1.1362 1.1362 0.8719 0.8719 0.9470
0.6625 0.6625 0.8085 0.6575 0.5243 0.3843 0.2109 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31972.27509789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.61754133
PAW double counting = 31085.25848296 -30429.22413144
entropy T*S EENTRO = -0.04826169
eigenvalues EBANDS = -2252.82959907
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88220245 eV
energy without entropy = -399.83394076 energy(sigma->0) = -399.86611522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2357940E-02 (-0.1334920E-03)
number of electron 310.9999994 magnetization
augmentation part 0.2698728 magnetization
Broyden mixing:
rms(total) = 0.25658E-01 rms(broyden)= 0.25523E-01
rms(prec ) = 0.29519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
4.5180 2.5414 2.1037 1.2738 1.2738 1.0834 1.0834 1.0613 0.8831 0.8831
0.7701 0.6975 0.6975 0.6614 0.6614 0.5220 0.3844 0.2109 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 18579.35161995
-Hartree energ DENC = -31973.01464896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.62850137
PAW double counting = 31090.09315057 -30434.05978503
entropy T*S EENTRO = -0.05081596
eigenvalues EBANDS = -2252.09982574
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88456039 eV
energy without entropy = -399.83374443 energy(sigma->0) = -399.86762174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------