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 23:16:37
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 0.075- 3 2.33 22 2.40 18 2.44 12 2.45
2 0.993 0.548 0.440- 43 1.66 23 2.36 4 2.36 11 2.38
3 0.263 0.465 0.196- 10 2.32 1 2.33 4 2.36 20 2.38
4 0.241 0.546 0.314- 44 1.69 21 2.35 3 2.36 2 2.36
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 2.38
10 0.250 0.387 0.313- 8 2.31 3 2.32 9 2.35 28 2.36
11 0.002 0.468 0.560- 32 2.36 2 2.38 9 2.38 13 2.41
12 0.005 0.550 0.955- 45 1.68 14 2.33 33 2.38 1 2.45
13 0.247 0.470 0.695- 30 2.40 19 2.41 11 2.41 14 2.45
14 0.245 0.552 0.826- 41 1.64 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 2.44
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.41
20 0.509 0.467 0.063- 48 2.14 22 2.38 3 2.38 37 2.38 31 2.41
21 0.495 0.549 0.432- 42 1.65 4 2.35 23 2.35 30 2.45
22 0.754 0.465 0.194- 29 2.32 23 2.34 20 2.38 1 2.40
23 0.748 0.545 0.312- 46 1.70 22 2.34 21 2.35 2 2.36
24 0.500 0.237 0.432- 53 1.65 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 2.40
29 0.750 0.387 0.313- 27 2.31 22 2.32 28 2.35 9 2.36
30 0.494 0.468 0.562- 32 2.37 28 2.40 13 2.40 21 2.45
31 0.482 0.553 0.958- 47 1.67 14 2.34 33 2.39 20 2.41
32 0.749 0.467 0.681- 11 2.36 30 2.37 33 2.43 38 2.45
33 0.743 0.534 0.848- 48 1.74 12 2.38 31 2.39 32 2.43
34 0.500 0.237 0.932- 55 1.71 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 0.258 0.675 0.741- 49 1.60 41 1.63 59 2.02 57 2.03
40 0.481 0.675 0.508- 49 1.61 42 1.63 58 2.02 60 2.05
41 0.248 0.609 0.748- 39 1.63 14 1.64
42 0.503 0.609 0.506- 40 1.63 21 1.65
43 0.992 0.601 0.537- 61 0.98 2 1.66
44 0.248 0.600 0.217- 62 1.01 4 1.69
45 0.004 0.605 0.050- 63 1.01 12 1.68
46 0.756 0.600 0.217- 64 1.01 23 1.70
47 0.497 0.606 0.057- 65 1.02 31 1.67
48 0.718 0.476 0.936- 66 1.00 33 1.74 20 2.14
49 0.321 0.683 0.602- 39 1.60 40 1.61
50 0.002 0.180 0.529- 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 1.65
54 0.737 0.181 0.221- 71 0.97 25 1.71
55 0.488 0.182 0.026- 72 0.99 34 1.71
56 0.806 0.176 0.765- 73 0.98 35 1.65
57 0.431 0.705 0.865- 39 2.03
58 0.421 0.707 0.342- 40 2.02
59 0.025 0.710 0.777- 39 2.02
60 0.718 0.703 0.561- 40 2.05
61 0.902 0.630 0.531- 43 0.98
62 0.149 0.605 0.159- 44 1.01
63 0.904 0.607 0.110- 45 1.01
64 0.654 0.606 0.162- 46 1.01
65 0.398 0.609 0.119- 47 1.02
66 0.824 0.453 0.943- 48 1.00
67 0.021 0.145 0.487- 50 0.98
68 0.322 0.176 0.162- 51 0.99
69 0.147 0.178 0.670- 52 0.99
70 0.421 0.188 0.608- 53 0.99
71 0.762 0.146 0.254- 54 0.97
72 0.588 0.177 0.082- 55 0.99
73 0.853 0.174 0.680- 56 0.98
74 0.490 0.775 0.595- 75 1.58
75 0.293 0.789 0.617- 74 1.58
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)
0.015136410 0.465704470 0.074962300
0.992854930 0.548342670 0.439755040
0.262973190 0.465147190 0.195650310
0.241401610 0.546370990 0.313828320
0.000032320 0.237221160 0.432447970
0.250032320 0.237221160 0.317462570
0.000032320 0.310138520 0.063065110
0.250032320 0.310138520 0.186845430
0.000032320 0.386642650 0.436677560
0.250032320 0.386642650 0.313232980
0.001643600 0.467643300 0.559945840
0.005439670 0.549965220 0.954940670
0.246708050 0.469742430 0.695483770
0.245451870 0.552017070 0.825810150
0.250032320 0.237221160 0.817462570
0.000032320 0.310138520 0.563065110
0.250032320 0.310138520 0.686845430
0.000032320 0.386642650 0.936677560
0.250032320 0.386642650 0.813232980
0.508555670 0.466984140 0.063157470
0.494823770 0.549339380 0.431946130
0.754103640 0.464828590 0.194045550
0.748060480 0.545422280 0.312032670
0.500032320 0.237221160 0.432447970
0.750032320 0.237221160 0.317462570
0.500032320 0.310138520 0.063065110
0.750032320 0.310138520 0.186845430
0.500032320 0.386642650 0.436677560
0.750032320 0.386642650 0.313232980
0.494101560 0.468120570 0.561977570
0.481900930 0.553099410 0.958331800
0.749361850 0.467253560 0.681460630
0.743180120 0.534354520 0.848076510
0.500032320 0.237221160 0.932447970
0.750032320 0.237221160 0.817462570
0.750032320 0.310138520 0.686845430
0.500032320 0.386642650 0.936677560
0.750032320 0.386642650 0.813232980
0.258047200 0.675385190 0.741451500
0.480670030 0.675282970 0.507612260
0.248104750 0.609066490 0.748245550
0.502833070 0.608725360 0.505864320
0.992119490 0.601461290 0.536790650
0.247707270 0.600121630 0.217403700
0.004293070 0.604887700 0.049843040
0.756242190 0.600088950 0.217036460
0.496753070 0.606007910 0.056957570
0.717584820 0.476080100 0.936319130
0.320920510 0.683232250 0.601786610
0.002186110 0.180284130 0.528564770
0.255742540 0.177240250 0.240330560
0.240529250 0.179089660 0.732287560
0.516582930 0.195171480 0.549439260
0.737265680 0.181450330 0.220891950
0.488188690 0.181554220 0.025733490
0.805959980 0.175981960 0.764748620
0.430786090 0.705313920 0.864557520
0.421245640 0.706878810 0.341765650
0.024948670 0.709618760 0.776660740
0.718491110 0.702720840 0.561122420
0.902021730 0.629737580 0.531477460
0.148731700 0.605102210 0.158528270
0.903925850 0.607251660 0.109577110
0.653630550 0.605628960 0.161785320
0.398014550 0.608692580 0.118549270
0.824408420 0.453307370 0.943035700
0.021482660 0.145268660 0.486635450
0.322477810 0.175868470 0.162324550
0.147347390 0.177958590 0.670451590
0.421079000 0.188023210 0.607725530
0.762344320 0.145500700 0.254351920
0.587509850 0.177448570 0.081686110
0.852845180 0.173977400 0.680358500
0.490112390 0.775418770 0.594813960
0.293409890 0.789420540 0.617317140
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)
0.01513641 0.46570447 0.07496230
0.99285493 0.54834267 0.43975504
0.26297319 0.46514719 0.19565031
0.24140161 0.54637099 0.31382832
0.00003232 0.23722116 0.43244797
0.25003232 0.23722116 0.31746257
0.00003232 0.31013852 0.06306511
0.25003232 0.31013852 0.18684543
0.00003232 0.38664265 0.43667756
0.25003232 0.38664265 0.31323298
0.00164360 0.46764330 0.55994584
0.00543967 0.54996522 0.95494067
0.24670805 0.46974243 0.69548377
0.24545187 0.55201707 0.82581015
0.25003232 0.23722116 0.81746257
0.00003232 0.31013852 0.56306511
0.25003232 0.31013852 0.68684543
0.00003232 0.38664265 0.93667756
0.25003232 0.38664265 0.81323298
0.50855567 0.46698414 0.06315747
0.49482377 0.54933938 0.43194613
0.75410364 0.46482859 0.19404555
0.74806048 0.54542228 0.31203267
0.50003232 0.23722116 0.43244797
0.75003232 0.23722116 0.31746257
0.50003232 0.31013852 0.06306511
0.75003232 0.31013852 0.18684543
0.50003232 0.38664265 0.43667756
0.75003232 0.38664265 0.31323298
0.49410156 0.46812057 0.56197757
0.48190093 0.55309941 0.95833180
0.74936185 0.46725356 0.68146063
0.74318012 0.53435452 0.84807651
0.50003232 0.23722116 0.93244797
0.75003232 0.23722116 0.81746257
0.75003232 0.31013852 0.68684543
0.50003232 0.38664265 0.93667756
0.75003232 0.38664265 0.81323298
0.25804720 0.67538519 0.74145150
0.48067003 0.67528297 0.50761226
0.24810475 0.60906649 0.74824555
0.50283307 0.60872536 0.50586432
0.99211949 0.60146129 0.53679065
0.24770727 0.60012163 0.21740370
0.00429307 0.60488770 0.04984304
0.75624219 0.60008895 0.21703646
0.49675307 0.60600791 0.05695757
0.71758482 0.47608010 0.93631913
0.32092051 0.68323225 0.60178661
0.00218611 0.18028413 0.52856477
0.25574254 0.17724025 0.24033056
0.24052925 0.17908966 0.73228756
0.51658293 0.19517148 0.54943926
0.73726568 0.18145033 0.22089195
0.48818869 0.18155422 0.02573349
0.80595998 0.17598196 0.76474862
0.43078609 0.70531392 0.86455752
0.42124564 0.70687881 0.34176565
0.02494867 0.70961876 0.77666074
0.71849111 0.70272084 0.56112242
0.90202173 0.62973758 0.53147746
0.14873170 0.60510221 0.15852827
0.90392585 0.60725166 0.10957711
0.65363055 0.60562896 0.16178532
0.39801455 0.60869258 0.11854927
0.82440842 0.45330737 0.94303570
0.02148266 0.14526866 0.48663545
0.32247781 0.17586847 0.16232455
0.14734739 0.17795859 0.67045159
0.42107900 0.18802321 0.60772553
0.76234432 0.14550070 0.25435192
0.58750985 0.17744857 0.08168611
0.85284518 0.17397740 0.68035850
0.49011239 0.77541877 0.59481396
0.29340989 0.78942054 0.61731714
position of ions in cartesian coordinates (Angst):
0.18167790 11.37364191 0.81261625
7.80560249 13.35287097 4.76709083
2.11269512 11.34663150 2.12091441
1.96099543 13.31865406 3.40200332
0.05064425 5.74977731 4.68787977
1.98792769 5.76253492 3.44139980
0.04351105 7.57288274 0.68364676
1.99154806 7.55914934 2.02546658
0.07030848 9.40121472 4.73372993
2.00721093 9.41491088 3.39554964
0.09893628 11.36721866 6.06999907
0.15694984 13.33536682 10.35187434
2.00942793 11.40348412 7.53927529
2.01625992 13.39984167 8.95205657
2.01044679 5.70706000 8.86156603
0.06603015 7.51740782 6.10381299
2.01406717 7.50367442 7.44563281
0.09282758 9.34573980 10.15389616
2.02973003 9.35943596 8.81571587
4.01510599 11.40622718 0.68464797
3.93575394 13.37809726 4.68243965
5.92859060 11.33902287 2.10351827
5.89745366 13.29566653 3.38253788
3.93556859 5.74977731 4.68787977
5.87285203 5.76253492 3.44139980
3.92843539 7.57288274 0.68364676
5.87647240 7.55914934 2.02546658
3.95523282 9.40121472 4.73372993
5.89213527 9.41491088 3.39554964
3.92541382 11.37865786 6.09202369
3.85954293 13.41159113 10.38863532
5.91401595 11.34421125 7.38725979
5.88223403 12.96569313 9.19343132
3.95808770 5.69430239 10.10804600
5.89537113 5.70706000 8.86156603
5.89899151 7.50367442 7.44563281
3.97775192 9.34573980 10.15389616
5.91465437 9.35943596 8.81571587
2.12640263 16.42435564 8.03758076
3.84560331 16.44780178 5.50268566
2.04081414 14.80275264 8.11123052
4.00905376 14.82130747 5.48373741
7.81118136 14.64034012 5.81898911
2.01265185 14.64303435 2.35672839
0.11443487 14.77810938 0.54031512
5.96387043 14.64227639 2.35274738
3.94124097 14.80469830 0.61743899
5.67974195 11.53165806 10.15001066
2.60965116 16.63163598 6.52356692
0.06428734 4.34755482 5.72981783
2.02100418 4.30514101 2.60526317
1.92519711 4.29575860 7.93824061
4.06395317 4.70909017 5.95610424
5.76203932 4.41019336 2.39454218
3.81797275 4.43438526 0.27895959
6.31956529 4.21620392 8.29012929
3.47800268 17.14216432 9.37209095
3.38053316 17.23841438 3.70485327
0.32130966 17.25712805 8.41926063
5.69942302 17.11245473 6.08275358
7.11458128 15.33201075 5.76139236
1.24162411 14.77129346 1.71849915
7.10744384 14.82925780 1.18785230
5.16482711 14.78380603 1.75380666
3.17718147 14.86347886 1.28511350
6.50707974 10.97434041 10.22282051
0.20776671 3.49641813 5.27529006
2.53583510 4.28026904 1.75965209
1.19825577 4.27497560 7.26791813
3.32359558 4.52791742 6.58794679
5.95371831 3.52786108 2.75725937
4.59166806 4.32783399 0.88550459
6.67979417 4.17657493 7.37531233
3.93594688 18.88547619 6.44798108
2.41043653 19.22518699 6.69192303
--------------------------------------------------------------------------------------------------------
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 287438. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7028. 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 1482 (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) : 0.1942862E+04 (-0.1084730E+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 = 17677.35663938
-Hartree energ DENC = -30554.83385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.36564560
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.03038222
eigenvalues EBANDS = -398.44188195
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1942.86244546 eV
energy without entropy = 1942.89282768 energy(sigma->0) = 1942.87257287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2051478E+04 (-0.1968864E+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 = 17677.35663938
-Hartree energ DENC = -30554.83385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.36564560
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01618850
eigenvalues EBANDS = -2449.93397277
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.61545163 eV
energy without entropy = -108.59926314 energy(sigma->0) = -108.61005547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.3062894E+03 (-0.3029088E+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 = 17677.35663938
-Hartree energ DENC = -30554.83385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.36564560
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01951252
eigenvalues EBANDS = -2756.22000323
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90480612 eV
energy without entropy = -414.88529360 energy(sigma->0) = -414.89830194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1301597E+02 (-0.1252930E+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 = 17677.35663938
-Hartree energ DENC = -30554.83385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.36564560
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01839498
eigenvalues EBANDS = -2769.27387623
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.92077162 eV
energy without entropy = -427.93916660 energy(sigma->0) = -427.92690328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.7088318E+00 (-0.7060577E+00)
number of electron 311.0000022 magnetization
augmentation part 3.0354162 magnetization
Broyden mixing:
rms(total) = 0.43180E+01 rms(broyden)= 0.43149E+01
rms(prec ) = 0.45356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -30554.83385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.36564560
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01050789
eigenvalues EBANDS = -2769.97482094
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.62960342 eV
energy without entropy = -428.64011131 energy(sigma->0) = -428.63310605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.1399999E+02 (-0.2752609E+02)
number of electron 311.0000027 magnetization
augmentation part -1.3384924 magnetization
Broyden mixing:
rms(total) = 0.45186E+01 rms(broyden)= 0.45157E+01
rms(prec ) = 0.51423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -30945.56617560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.15753145
PAW double counting = 18196.13216250 -17540.58251536
entropy T*S EENTRO = -0.01244070
eigenvalues EBANDS = -2383.38205703
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62961195 eV
energy without entropy = -414.61717125 energy(sigma->0) = -414.62546505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.1089026E+02 (-0.2224971E+02)
number of electron 311.0000014 magnetization
augmentation part 0.6745675 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22608E+01
rms(prec ) = 0.24162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
1.1550 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -30947.20253265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.09520240
PAW double counting = 21027.92985134 -20370.62474083
entropy T*S EENTRO = -0.03170329
eigenvalues EBANDS = -2370.52931244
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.73935270 eV
energy without entropy = -403.70764940 energy(sigma->0) = -403.72878493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.2952070E+01 (-0.3542063E+01)
number of electron 311.0000015 magnetization
augmentation part 0.7836748 magnetization
Broyden mixing:
rms(total) = 0.14883E+01 rms(broyden)= 0.14881E+01
rms(prec ) = 0.16585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
0.3655 0.8890 1.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31007.39313823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.24936182
PAW double counting = 26477.68131404 -25821.68485063
entropy T*S EENTRO = 0.03077613
eigenvalues EBANDS = -2310.29462828
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78728236 eV
energy without entropy = -400.81805849 energy(sigma->0) = -400.79754107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.6646726E-01 (-0.1584867E+01)
number of electron 311.0000016 magnetization
augmentation part 0.0489175 magnetization
Broyden mixing:
rms(total) = 0.11396E+01 rms(broyden)= 0.11169E+01
rms(prec ) = 0.11650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
1.8822 0.9220 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31054.41047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.55670360
PAW double counting = 31300.99105609 -30646.38211792
entropy T*S EENTRO = -0.00817977
eigenvalues EBANDS = -2267.22461518
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.85374962 eV
energy without entropy = -400.84556985 energy(sigma->0) = -400.85102303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.5712300E+00 (-0.3449274E+00)
number of electron 311.0000018 magnetization
augmentation part 0.0079552 magnetization
Broyden mixing:
rms(total) = 0.10052E+01 rms(broyden)= 0.10045E+01
rms(prec ) = 0.10513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
1.7603 0.3699 0.8507 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31061.49577097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02555101
PAW double counting = 31794.11641234 -31139.32914789
entropy T*S EENTRO = -0.00976685
eigenvalues EBANDS = -2260.21368003
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.28251960 eV
energy without entropy = -400.27275276 energy(sigma->0) = -400.27926399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1078044E+01 (-0.1206322E+00)
number of electron 311.0000016 magnetization
augmentation part 0.0592147 magnetization
Broyden mixing:
rms(total) = 0.67868E+00 rms(broyden)= 0.67853E+00
rms(prec ) = 0.71782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.0625 2.0625 1.0528 0.3727 0.7971 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31059.62383896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.73829666
PAW double counting = 31273.69384375 -30618.26358497
entropy T*S EENTRO = -0.01167564
eigenvalues EBANDS = -2261.36139929
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.20447566 eV
energy without entropy = -399.19280002 energy(sigma->0) = -399.20058378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.8209191E+00 (-0.1699015E+01)
number of electron 311.0000016 magnetization
augmentation part 0.8176620 magnetization
Broyden mixing:
rms(total) = 0.14751E+01 rms(broyden)= 0.14570E+01
rms(prec ) = 0.16062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9909
2.2724 1.1185 1.1185 0.8073 0.8073 0.3829 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31063.48166454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.66793261
PAW double counting = 30859.74041271 -30203.40621833
entropy T*S EENTRO = 0.02035841
eigenvalues EBANDS = -2259.19009837
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02539472 eV
energy without entropy = -400.04575313 energy(sigma->0) = -400.03218086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.1284218E+01 (-0.1495387E+00)
number of electron 311.0000017 magnetization
augmentation part 0.0954735 magnetization
Broyden mixing:
rms(total) = 0.39560E+00 rms(broyden)= 0.34709E+00
rms(prec ) = 0.38696E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
2.2912 1.3571 0.9971 0.7684 0.7684 0.5353 0.3749 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31071.09117690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.65232285
PAW double counting = 31662.73694801 -31006.92384467
entropy T*S EENTRO = -0.01054940
eigenvalues EBANDS = -2250.72875919
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74117650 eV
energy without entropy = -398.73062711 energy(sigma->0) = -398.73766004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.7234704E-01 (-0.4288893E-01)
number of electron 311.0000016 magnetization
augmentation part 0.0844641 magnetization
Broyden mixing:
rms(total) = 0.32407E+00 rms(broyden)= 0.32224E+00
rms(prec ) = 0.36397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
2.2057 1.6521 0.7647 0.7647 0.8463 0.8463 0.5240 0.3928 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31071.97978039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.57519817
PAW double counting = 31657.61224949 -31001.77983288
entropy T*S EENTRO = -0.01054430
eigenvalues EBANDS = -2249.85469642
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.81352354 eV
energy without entropy = -398.80297925 energy(sigma->0) = -398.81000878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1375763E+00 (-0.2501058E-02)
number of electron 311.0000016 magnetization
augmentation part 0.0936527 magnetization
Broyden mixing:
rms(total) = 0.29007E+00 rms(broyden)= 0.28996E+00
rms(prec ) = 0.33194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.2822 1.8404 1.8404 0.9004 0.9004 0.7665 0.7665 0.5566 0.3589 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31074.58229368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.52345156
PAW double counting = 31589.27814025 -30933.37868887
entropy T*S EENTRO = -0.00199983
eigenvalues EBANDS = -2247.13843948
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.67594727 eV
energy without entropy = -398.67394743 energy(sigma->0) = -398.67528066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.8323531E-01 (-0.4213237E-01)
number of electron 311.0000017 magnetization
augmentation part 0.4261375 magnetization
Broyden mixing:
rms(total) = 0.43367E+00 rms(broyden)= 0.42101E+00
rms(prec ) = 0.47153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.5074 1.9446 1.9446 0.9451 0.9451 0.6598 0.6598 0.5784 0.5784 0.3705
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31081.83271125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.52615656
PAW double counting = 31601.81603973 -30945.88455293
entropy T*S EENTRO = -0.08662926
eigenvalues EBANDS = -2239.75489761
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59271196 eV
energy without entropy = -398.50608271 energy(sigma->0) = -398.56383554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.2865858E-01 (-0.2899929E-01)
number of electron 311.0000017 magnetization
augmentation part 0.2152998 magnetization
Broyden mixing:
rms(total) = 0.93549E-01 rms(broyden)= 0.76584E-01
rms(prec ) = 0.87445E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
2.5462 1.8765 1.8765 0.9823 0.9823 0.6916 0.6916 0.5458 0.5458 0.5196
0.3714 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31085.51275053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.67343954
PAW double counting = 31688.60359473 -31032.72662171
entropy T*S EENTRO = -0.04717838
eigenvalues EBANDS = -2236.17841981
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.56405338 eV
energy without entropy = -398.51687500 energy(sigma->0) = -398.54832725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2186067E-01 (-0.7576411E-03)
number of electron 311.0000017 magnetization
augmentation part 0.2357621 magnetization
Broyden mixing:
rms(total) = 0.35551E-01 rms(broyden)= 0.35487E-01
rms(prec ) = 0.39082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
2.6423 1.7404 1.7404 1.2097 1.2097 0.7067 0.7067 0.8129 0.7433 0.7433
0.5123 0.3721 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31087.03969366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.71212517
PAW double counting = 31719.56564753 -31063.70785185
entropy T*S EENTRO = -0.05695999
eigenvalues EBANDS = -2234.68306402
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.58591405 eV
energy without entropy = -398.52895406 energy(sigma->0) = -398.56692738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.1606463E-02 (-0.3149164E-03)
number of electron 311.0000017 magnetization
augmentation part 0.2557542 magnetization
Broyden mixing:
rms(total) = 0.40026E-01 rms(broyden)= 0.39221E-01
rms(prec ) = 0.43396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.9156 1.8727 1.8727 1.8021 1.0709 1.0709 0.8737 0.7133 0.7133 0.5953
0.5953 0.5287 0.3718 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31090.30050203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.78213597
PAW double counting = 31766.13621949 -31110.29937256
entropy T*S EENTRO = -0.06492952
eigenvalues EBANDS = -2231.46495465
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.58752051 eV
energy without entropy = -398.52259099 energy(sigma->0) = -398.56587734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.2283595E-02 (-0.2796091E-03)
number of electron 311.0000017 magnetization
augmentation part 0.2461677 magnetization
Broyden mixing:
rms(total) = 0.14716E-01 rms(broyden)= 0.14684E-01
rms(prec ) = 0.17037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.6878 2.1017 2.1017 1.7009 1.0893 1.0893 0.9079 0.9079 0.6952 0.6952
0.6809 0.6809 0.5246 0.3719 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31093.32100955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.83585297
PAW double counting = 31794.84678221 -31139.03255448
entropy T*S EENTRO = -0.06259856
eigenvalues EBANDS = -2228.48015948
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.58980411 eV
energy without entropy = -398.52720555 energy(sigma->0) = -398.56893792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.9595818E-03 (-0.9541779E-04)
number of electron 311.0000017 magnetization
augmentation part 0.2373778 magnetization
Broyden mixing:
rms(total) = 0.10025E-01 rms(broyden)= 0.95183E-02
rms(prec ) = 0.10838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.8250 2.3416 2.0735 2.0735 1.0502 1.0502 0.9015 0.9015 0.8337 0.6919
0.6919 0.6308 0.6308 0.5256 0.3718 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31094.28450538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.84443250
PAW double counting = 31788.06471077 -31132.25479993
entropy T*S EENTRO = -0.05969705
eigenvalues EBANDS = -2227.52478739
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59076369 eV
energy without entropy = -398.53106664 energy(sigma->0) = -398.57086467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1178017E-02 (-0.2513518E-04)
number of electron 311.0000017 magnetization
augmentation part 0.2488256 magnetization
Broyden mixing:
rms(total) = 0.18578E-01 rms(broyden)= 0.18299E-01
rms(prec ) = 0.20875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
3.0869 2.5659 2.1627 2.1627 1.0992 1.0992 0.8719 0.8719 0.8864 0.8864
0.6961 0.6961 0.6633 0.6633 0.5245 0.3718 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31095.25362234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.84509149
PAW double counting = 31780.50124073 -31124.68940378
entropy T*S EENTRO = -0.06345016
eigenvalues EBANDS = -2226.55568044
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59194170 eV
energy without entropy = -398.52849155 energy(sigma->0) = -398.57079165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.6986759E-03 (-0.1306528E-04)
number of electron 311.0000017 magnetization
augmentation part 0.2390032 magnetization
Broyden mixing:
rms(total) = 0.55924E-02 rms(broyden)= 0.48075E-02
rms(prec ) = 0.57986E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
3.5660 2.5870 2.0002 2.0002 1.4436 1.0957 1.0957 0.9725 0.9725 0.9121
0.7032 0.7032 0.7622 0.6425 0.6425 0.5243 0.3719 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31096.18265910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.85357533
PAW double counting = 31780.06438716 -31124.25518867
entropy T*S EENTRO = -0.06004547
eigenvalues EBANDS = -2225.63659242
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59264038 eV
energy without entropy = -398.53259491 energy(sigma->0) = -398.57262522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1124754E-02 (-0.1481958E-04)
number of electron 311.0000017 magnetization
augmentation part 0.2453279 magnetization
Broyden mixing:
rms(total) = 0.98062E-02 rms(broyden)= 0.96638E-02
rms(prec ) = 0.11015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
4.1833 2.7400 2.1298 1.9534 1.9534 1.0226 1.0226 1.1073 0.9728 0.9728
0.7065 0.7065 0.7861 0.7861 0.6477 0.6477 0.5240 0.3719 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17677.35663938
-Hartree energ DENC = -31097.23450448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.86175357
PAW double counting = 31782.61501426 -31126.80927446
entropy T*S EENTRO = -0.06222665
eigenvalues EBANDS = -2224.58841016
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59376513 eV
energy without entropy = -398.53153849 energy(sigma->0) = -398.57302292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------