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 0.465 0.078- 3 2.34 22 2.40 12 2.43 18 2.45
2 0.993 0.548 0.440- 43 1.65 23 2.37 11 2.37 4 2.37
3 0.265 0.466 0.197- 10 2.32 1 2.34 4 2.37 20 2.39
4 0.244 0.548 0.314- 44 1.68 3 2.37 2 2.37 21 2.39
5 0.000 0.237 0.432- 50 1.74 16 2.26 6 2.30 25 2.31
6 0.250 0.237 0.317- 51 1.68 8 2.29 5 2.30 24 2.31
7 0.000 0.310 0.063- 18 2.33 27 2.36 8 2.37
8 0.250 0.310 0.187- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.387 0.437- 16 2.33 10 2.35 29 2.36 11 2.37
10 0.250 0.387 0.313- 8 2.31 3 2.32 9 2.35 28 2.36
11 0.002 0.468 0.560- 32 2.36 2 2.37 9 2.37 13 2.41
12 0.003 0.549 0.958- 45 1.67 14 2.33 33 2.38 1 2.43
13 0.248 0.469 0.695- 19 2.40 30 2.40 11 2.41 14 2.45
14 0.244 0.550 0.830- 41 1.62 12 2.33 31 2.34 13 2.45
15 0.250 0.237 0.817- 52 1.69 17 2.29 34 2.31
16 0.000 0.310 0.563- 5 2.26 9 2.33 36 2.36 17 2.37
17 0.250 0.310 0.687- 15 2.29 19 2.31 16 2.37
18 0.000 0.387 0.937- 7 2.33 19 2.35 38 2.36 1 2.45
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.40
20 0.510 0.467 0.063- 48 2.11 22 2.38 37 2.38 3 2.39 31 2.40
21 0.498 0.556 0.436- 42 1.61 23 2.38 4 2.39 30 2.51
22 0.753 0.465 0.195- 29 2.31 23 2.34 20 2.38 1 2.40
23 0.749 0.546 0.311- 46 1.69 22 2.34 2 2.37 21 2.38
24 0.500 0.237 0.432- 53 1.64 25 2.30 6 2.31
25 0.750 0.237 0.317- 54 1.71 27 2.29 24 2.30 5 2.31
26 0.500 0.310 0.063- 34 2.26 37 2.33 8 2.36 27 2.37
27 0.750 0.310 0.187- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.387 0.437- 29 2.35 10 2.36 30 2.42
29 0.750 0.387 0.313- 27 2.31 22 2.31 28 2.35 9 2.36
30 0.494 0.470 0.561- 32 2.38 13 2.40 28 2.42 21 2.51
31 0.483 0.553 0.960- 47 1.67 14 2.34 33 2.39 20 2.40
32 0.749 0.467 0.682- 11 2.36 30 2.38 33 2.42 38 2.44
33 0.743 0.535 0.848- 48 1.74 12 2.38 31 2.39 32 2.42
34 0.500 0.237 0.932- 55 1.70 26 2.26 35 2.30 15 2.31
35 0.750 0.237 0.817- 56 1.65 36 2.29 34 2.30
36 0.750 0.310 0.687- 35 2.29 38 2.31 16 2.36
37 0.500 0.387 0.937- 26 2.33 38 2.35 19 2.36 20 2.38
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.44
39 0.252 0.676 0.740- 49 1.60 41 1.66 59 2.03 57 2.05
40 0.479 0.686 0.516- 49 1.62 42 1.78 74 1.92 58 2.05 60 2.12
41 0.239 0.608 0.759- 14 1.62 39 1.66
42 0.513 0.615 0.503- 21 1.61 40 1.78
43 0.989 0.599 0.541- 61 0.98 2 1.65
44 0.247 0.600 0.216- 62 1.01 4 1.68
45 0.004 0.605 0.050- 63 1.01 12 1.67
46 0.757 0.600 0.215- 64 1.01 23 1.69
47 0.497 0.606 0.057- 65 1.02 31 1.67
48 0.717 0.476 0.938- 66 1.00 33 1.74 20 2.11
49 0.308 0.677 0.598- 39 1.60 40 1.62
50 0.002 0.180 0.528- 67 0.98 5 1.74
51 0.256 0.177 0.240- 68 0.99 6 1.68
52 0.241 0.179 0.732- 69 0.99 15 1.69
53 0.517 0.195 0.549- 70 0.99 24 1.64
54 0.737 0.182 0.221- 71 0.97 25 1.71
55 0.488 0.182 0.026- 72 0.99 34 1.70
56 0.806 0.176 0.765- 73 0.98 35 1.65
57 0.429 0.705 0.862- 39 2.05
58 0.424 0.706 0.337- 40 2.05
59 0.018 0.709 0.782- 39 2.03
60 0.744 0.699 0.551- 40 2.12
61 0.907 0.630 0.533- 43 0.98
62 0.148 0.605 0.157- 44 1.01
63 0.904 0.607 0.110- 45 1.01
64 0.654 0.606 0.161- 46 1.01
65 0.398 0.609 0.119- 47 1.02
66 0.823 0.453 0.944- 48 1.00
67 0.021 0.145 0.487- 50 0.98
68 0.323 0.176 0.163- 51 0.99
69 0.148 0.178 0.671- 52 0.99
70 0.421 0.188 0.607- 53 0.99
71 0.762 0.146 0.254- 54 0.97
72 0.587 0.177 0.081- 55 0.99
73 0.853 0.174 0.681- 56 0.98
74 0.508 0.761 0.570- 40 1.92
75 0.268 0.792 0.623-
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)
0.014668420 0.465362510 0.077611040
0.993418390 0.548007060 0.440350800
0.265268400 0.465830420 0.196794460
0.244009980 0.547699450 0.314245360
0.000064640 0.237329810 0.432403230
0.250064640 0.237329810 0.317417830
0.000064640 0.310247170 0.063020370
0.250064640 0.310247170 0.186800690
0.000064640 0.386751300 0.436632820
0.250064640 0.386751300 0.313188240
0.001864720 0.467564930 0.559907960
0.003139760 0.549021860 0.958212000
0.247704630 0.469225400 0.695214320
0.243646050 0.550484840 0.829652530
0.250064640 0.237329810 0.817417830
0.000064640 0.310247170 0.563020370
0.250064640 0.310247170 0.686800690
0.000064640 0.386751300 0.936632820
0.250064640 0.386751300 0.813188240
0.510370930 0.467062160 0.062519840
0.497641830 0.555630360 0.436317470
0.753027250 0.464948130 0.195445110
0.748529970 0.546179500 0.311419570
0.500064640 0.237329810 0.432403230
0.750064640 0.237329810 0.317417830
0.500064640 0.310247170 0.063020370
0.750064640 0.310247170 0.186800690
0.500064640 0.386751300 0.436632820
0.750064640 0.386751300 0.313188240
0.494427440 0.469717470 0.560574330
0.483220190 0.553203090 0.959658100
0.748792230 0.467452950 0.681820880
0.743153320 0.534598500 0.847649290
0.500064640 0.237329810 0.932403230
0.750064640 0.237329810 0.817417830
0.750064640 0.310247170 0.686800690
0.500064640 0.386751300 0.936632820
0.750064640 0.386751300 0.813188240
0.251504950 0.675766790 0.740421510
0.479022660 0.686376010 0.515665480
0.239274120 0.608441710 0.758518180
0.512965440 0.614583810 0.502990370
0.988811190 0.599388090 0.540611910
0.247237980 0.600152530 0.215891190
0.004150130 0.604593990 0.049902870
0.757331710 0.599855760 0.215279560
0.497075290 0.606175450 0.057157460
0.717090150 0.476438150 0.937685910
0.308056000 0.677108350 0.598323880
0.002365180 0.180433380 0.528314640
0.256144490 0.177462630 0.240495080
0.240840320 0.179253240 0.732427420
0.516572310 0.195149950 0.548924010
0.736820220 0.181598490 0.221216770
0.487863540 0.181795560 0.025736430
0.806249520 0.176195570 0.765112890
0.429305620 0.705434660 0.862444890
0.423924530 0.706333130 0.336749710
0.018071920 0.709426330 0.781838370
0.744464380 0.698810500 0.551025620
0.907015610 0.630067520 0.532886780
0.147851070 0.605102830 0.157348380
0.903864020 0.607392590 0.109647790
0.653671530 0.606220650 0.161344460
0.398238110 0.609392680 0.118613200
0.822932290 0.453183590 0.944210920
0.021131870 0.145289470 0.486710740
0.322886490 0.175848330 0.162530180
0.147521880 0.177885180 0.670740160
0.421382400 0.187777110 0.607279230
0.761998720 0.145561500 0.254238360
0.587373560 0.177342840 0.081341870
0.852967910 0.173863090 0.680741040
0.507992110 0.760693850 0.569711490
0.267680510 0.791571750 0.623135450
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)
0.01466842 0.46536251 0.07761104
0.99341839 0.54800706 0.44035080
0.26526840 0.46583042 0.19679446
0.24400998 0.54769945 0.31424536
0.00006464 0.23732981 0.43240323
0.25006464 0.23732981 0.31741783
0.00006464 0.31024717 0.06302037
0.25006464 0.31024717 0.18680069
0.00006464 0.38675130 0.43663282
0.25006464 0.38675130 0.31318824
0.00186472 0.46756493 0.55990796
0.00313976 0.54902186 0.95821200
0.24770463 0.46922540 0.69521432
0.24364605 0.55048484 0.82965253
0.25006464 0.23732981 0.81741783
0.00006464 0.31024717 0.56302037
0.25006464 0.31024717 0.68680069
0.00006464 0.38675130 0.93663282
0.25006464 0.38675130 0.81318824
0.51037093 0.46706216 0.06251984
0.49764183 0.55563036 0.43631747
0.75302725 0.46494813 0.19544511
0.74852997 0.54617950 0.31141957
0.50006464 0.23732981 0.43240323
0.75006464 0.23732981 0.31741783
0.50006464 0.31024717 0.06302037
0.75006464 0.31024717 0.18680069
0.50006464 0.38675130 0.43663282
0.75006464 0.38675130 0.31318824
0.49442744 0.46971747 0.56057433
0.48322019 0.55320309 0.95965810
0.74879223 0.46745295 0.68182088
0.74315332 0.53459850 0.84764929
0.50006464 0.23732981 0.93240323
0.75006464 0.23732981 0.81741783
0.75006464 0.31024717 0.68680069
0.50006464 0.38675130 0.93663282
0.75006464 0.38675130 0.81318824
0.25150495 0.67576679 0.74042151
0.47902266 0.68637601 0.51566548
0.23927412 0.60844171 0.75851818
0.51296544 0.61458381 0.50299037
0.98881119 0.59938809 0.54061191
0.24723798 0.60015253 0.21589119
0.00415013 0.60459399 0.04990287
0.75733171 0.59985576 0.21527956
0.49707529 0.60617545 0.05715746
0.71709015 0.47643815 0.93768591
0.30805600 0.67710835 0.59832388
0.00236518 0.18043338 0.52831464
0.25614449 0.17746263 0.24049508
0.24084032 0.17925324 0.73242742
0.51657231 0.19514995 0.54892401
0.73682022 0.18159849 0.22121677
0.48786354 0.18179556 0.02573643
0.80624952 0.17619557 0.76511289
0.42930562 0.70543466 0.86244489
0.42392453 0.70633313 0.33674971
0.01807192 0.70942633 0.78183837
0.74446438 0.69881050 0.55102562
0.90701561 0.63006752 0.53288678
0.14785107 0.60510283 0.15734838
0.90386402 0.60739259 0.10964779
0.65367153 0.60622065 0.16134446
0.39823811 0.60939268 0.11861320
0.82293229 0.45318359 0.94421092
0.02113187 0.14528947 0.48671074
0.32288649 0.17584833 0.16253018
0.14752188 0.17788518 0.67074016
0.42138240 0.18777711 0.60727923
0.76199872 0.14556150 0.25423836
0.58737356 0.17734284 0.08134187
0.85296791 0.17386309 0.68074104
0.50799211 0.76069385 0.56971149
0.26768051 0.79157175 0.62313545
position of ions in cartesian coordinates (Angst):
0.17811641 11.36499043 0.84132948
7.80996358 13.34460246 4.77354907
2.13066913 11.36320291 2.13331737
1.98145399 13.35107576 3.40652418
0.05090752 5.75243771 4.68739477
1.98819095 5.76519532 3.44091481
0.04377432 7.57554315 0.68316176
1.99181133 7.56180974 2.02498158
0.07057175 9.40387512 4.73324493
2.00747419 9.41757128 3.39506464
0.10064243 11.36530748 6.06958843
0.13910428 13.31194786 10.38733665
2.01709169 11.39087765 7.53635436
2.00220233 13.36196719 8.99370925
2.01071006 5.70972040 8.86108104
0.06629342 7.52006823 6.10332799
2.01433043 7.50633482 7.44514781
0.09309085 9.34840020 10.15341116
2.02999330 9.36209636 8.81523087
4.02919174 11.40820476 0.67773585
3.95866661 13.53136573 4.72982643
5.92030582 11.34178918 2.11868997
5.90117260 13.31424124 3.37589167
3.93583186 5.75243771 4.68739477
5.87311529 5.76519532 3.44091481
3.92869866 7.57554315 0.68316176
5.87673567 7.56180974 2.02498158
3.95549609 9.40387512 4.73324493
5.89239853 9.41757128 3.39506464
3.92809077 11.41784227 6.07681211
3.86986663 13.41397795 10.40301285
5.90963230 11.34904443 7.39116502
5.88203835 12.97170347 9.18880011
3.95835096 5.69696279 10.10756100
5.89563440 5.70972040 8.86108104
5.89925477 7.50633482 7.44514781
3.97801519 9.34840020 10.15341116
5.91491764 9.36209636 8.81523087
2.07557368 16.43379634 8.02641533
3.83461192 16.71802555 5.58998524
1.97258271 14.78634308 8.22258925
4.08841482 14.96480864 5.45258283
7.78537828 14.58924651 5.86041284
2.00894144 14.64395737 2.34033227
0.11328866 14.77092438 0.54096370
5.97222631 14.63677208 2.33370200
3.94377540 14.80877085 0.61960587
5.67600666 11.54025727 10.16482701
2.50874180 16.48235019 6.48602978
0.06568687 4.35123029 5.72710634
2.02416366 4.31055779 2.60704662
1.92764169 4.29974103 7.93975674
4.06384465 4.70862113 5.95051876
5.75861210 4.41377839 2.39806333
3.81547797 4.44028336 0.27899146
6.32185922 4.22138420 8.29407810
3.46642024 17.14534964 9.34918934
3.40105071 17.22563431 3.65047881
0.26808647 17.25185055 8.47538786
5.90026703 17.01800507 5.97330091
7.15348945 15.33991822 5.77666986
1.23472869 14.77143953 1.70570875
7.10698498 14.83269433 1.18861850
5.16520278 14.79831602 1.74902759
3.17901262 14.88058243 1.28580652
6.49564723 10.97118480 10.23556029
0.20504723 3.49691838 5.27610623
2.53901711 4.27975400 1.76188119
1.19961496 4.27314942 7.27104633
3.32590078 4.52195218 6.58310875
5.95103586 3.52935965 2.75602835
4.59057983 4.32528811 0.88177291
6.68075009 4.17373872 7.37945919
4.07181996 18.52837978 6.17586196
2.21106555 19.27711767 6.75499545
--------------------------------------------------------------------------------------------------------
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 287444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7034. 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 1364
Maximum index for augmentation-charges 1472 (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) : 0.1938918E+04 (-0.1084837E+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 = 17823.03949315
-Hartree energ DENC = -30702.25199440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.04278232
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.02815526
eigenvalues EBANDS = -400.33071446
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1938.91768905 eV
energy without entropy = 1938.94584431 energy(sigma->0) = 1938.92707414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2046946E+04 (-0.1959019E+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 = 17823.03949315
-Hartree energ DENC = -30702.25199440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.04278232
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01407478
eigenvalues EBANDS = -2447.29104972
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02856573 eV
energy without entropy = -108.01449094 energy(sigma->0) = -108.02387413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.3106178E+03 (-0.3064880E+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 = 17823.03949315
-Hartree energ DENC = -30702.25199440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.04278232
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01073646
eigenvalues EBANDS = -2757.93364083
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.64634560 eV
energy without entropy = -418.65708206 energy(sigma->0) = -418.64992442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1290070E+02 (-0.1285153E+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 = 17823.03949315
-Hartree energ DENC = -30702.25199440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.04278232
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00880943
eigenvalues EBANDS = -2770.83241797
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.54704976 eV
energy without entropy = -431.55585919 energy(sigma->0) = -431.54998624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.4910357E+00 (-0.4908015E+00)
number of electron 310.9999899 magnetization
augmentation part 2.9395030 magnetization
Broyden mixing:
rms(total) = 0.42352E+01 rms(broyden)= 0.42321E+01
rms(prec ) = 0.44417E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -30702.25199440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.04278232
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00877791
eigenvalues EBANDS = -2771.32342215
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.03808548 eV
energy without entropy = -432.04686338 energy(sigma->0) = -432.04101145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2667007E+02 (-0.1354705E+02)
number of electron 310.9999943 magnetization
augmentation part -0.9377534 magnetization
Broyden mixing:
rms(total) = 0.45729E+01 rms(broyden)= 0.45710E+01
rms(prec ) = 0.50804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4604
0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31089.69190307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.32538333
PAW double counting = 18114.92905487 -17458.98342529
entropy T*S EENTRO = -0.04974182
eigenvalues EBANDS = -2375.20412350
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.36801892 eV
energy without entropy = -405.31827711 energy(sigma->0) = -405.35143832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.5301114E+01 (-0.4185857E+02)
number of electron 310.9999898 magnetization
augmentation part 0.5560446 magnetization
Broyden mixing:
rms(total) = 0.22599E+01 rms(broyden)= 0.22565E+01
rms(prec ) = 0.23825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
1.1258 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31109.66113941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.06632966
PAW double counting = 20870.28626179 -20213.13370312
entropy T*S EENTRO = 0.00549854
eigenvalues EBANDS = -2360.53911730
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66913328 eV
energy without entropy = -410.67463182 energy(sigma->0) = -410.67096613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5017173E+01 (-0.8806440E+00)
number of electron 310.9999897 magnetization
augmentation part 0.5914876 magnetization
Broyden mixing:
rms(total) = 0.14157E+01 rms(broyden)= 0.14156E+01
rms(prec ) = 0.15392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
0.3492 0.9126 1.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31159.86108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.90124891
PAW double counting = 25940.92758900 -25284.77654679
entropy T*S EENTRO = -0.00115246
eigenvalues EBANDS = -2308.14875039
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65196019 eV
energy without entropy = -405.65080774 energy(sigma->0) = -405.65157604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.5002930E+01 (-0.8300800E+00)
number of electron 310.9999902 magnetization
augmentation part 0.4131453 magnetization
Broyden mixing:
rms(total) = 0.72386E+00 rms(broyden)= 0.72115E+00
rms(prec ) = 0.79910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.0339 0.9136 0.3444 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31204.98410816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.96128330
PAW double counting = 30937.39104208 -30282.34356209
entropy T*S EENTRO = -0.09879675
eigenvalues EBANDS = -2261.88162540
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64903046 eV
energy without entropy = -400.55023370 energy(sigma->0) = -400.61609821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.9429106E+00 (-0.5568851E+00)
number of electron 310.9999902 magnetization
augmentation part 0.5745480 magnetization
Broyden mixing:
rms(total) = 0.50650E+00 rms(broyden)= 0.50363E+00
rms(prec ) = 0.64680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.1982 0.9412 0.9412 0.3515 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31213.10863526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.75440662
PAW double counting = 31740.39424367 -31085.22282452
entropy T*S EENTRO = -0.00380018
eigenvalues EBANDS = -2253.82624672
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.70611983 eV
energy without entropy = -399.70231964 energy(sigma->0) = -399.70485310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.1444333E+00 (-0.8877887E+00)
number of electron 310.9999929 magnetization
augmentation part -0.0762389 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10231E+01
rms(prec ) = 0.11024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
2.1752 0.9397 0.9397 0.3483 0.4882 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31216.66576706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.74503252
PAW double counting = 32139.70727958 -31484.54505090
entropy T*S EENTRO = 0.00122661
eigenvalues EBANDS = -2251.40001045
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.85055315 eV
energy without entropy = -399.85177976 energy(sigma->0) = -399.85096202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.3395790E+00 (-0.3661612E-01)
number of electron 310.9999930 magnetization
augmentation part -0.1158311 magnetization
Broyden mixing:
rms(total) = 0.10065E+01 rms(broyden)= 0.10061E+01
rms(prec ) = 0.10861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.0873 0.9172 0.9172 0.4559 0.3556 0.3230 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31215.03228493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.73551736
PAW double counting = 32042.07171881 -31386.83271404
entropy T*S EENTRO = 0.00038843
eigenvalues EBANDS = -2252.76033633
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51097415 eV
energy without entropy = -399.51136258 energy(sigma->0) = -399.51110362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.4308956E+00 (-0.7813735E-02)
number of electron 310.9999929 magnetization
augmentation part -0.0900020 magnetization
Broyden mixing:
rms(total) = 0.93836E+00 rms(broyden)= 0.93832E+00
rms(prec ) = 0.10202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
2.0057 1.2874 1.2874 0.9406 0.9406 0.5331 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31209.73494610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35827062
PAW double counting = 31609.38442062 -30953.94739087
entropy T*S EENTRO = 0.02536925
eigenvalues EBANDS = -2257.47253865
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.08007858 eV
energy without entropy = -399.10544782 energy(sigma->0) = -399.08853499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.5473453E+00 (-0.2074709E+01)
number of electron 310.9999899 magnetization
augmentation part 0.5983763 magnetization
Broyden mixing:
rms(total) = 0.71052E+00 rms(broyden)= 0.69195E+00
rms(prec ) = 0.80096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
2.3362 1.2860 1.2860 0.9199 0.9199 0.6341 0.6341 0.3330 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31204.08379551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.58245480
PAW double counting = 30567.28505044 -29911.18309472
entropy T*S EENTRO = -0.00027764
eigenvalues EBANDS = -2263.53449780
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62742387 eV
energy without entropy = -399.62714623 energy(sigma->0) = -399.62733132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.4944197E+00 (-0.5385220E-01)
number of electron 310.9999897 magnetization
augmentation part 0.6442028 magnetization
Broyden mixing:
rms(total) = 0.79326E+00 rms(broyden)= 0.79227E+00
rms(prec ) = 0.89708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
2.4159 1.6058 1.1159 0.8414 0.8414 0.7210 0.7210 0.5051 0.3288 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31203.08398270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.02872536
PAW double counting = 30713.73899481 -30057.60292738
entropy T*S EENTRO = 0.02992218
eigenvalues EBANDS = -2264.55047301
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13300419 eV
energy without entropy = -399.16292637 energy(sigma->0) = -399.14297825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3459703E+00 (-0.8013988E-01)
number of electron 310.9999921 magnetization
augmentation part 0.2665033 magnetization
Broyden mixing:
rms(total) = 0.37399E+00 rms(broyden)= 0.35414E+00
rms(prec ) = 0.36934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
2.4197 1.5700 1.1313 0.8329 0.8329 0.7249 0.7249 0.4938 0.3285 0.3052
0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31203.28111266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.27635760
PAW double counting = 30934.70579686 -30278.65625012
entropy T*S EENTRO = -0.05194405
eigenvalues EBANDS = -2264.08661802
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78703384 eV
energy without entropy = -398.73508979 energy(sigma->0) = -398.76971916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.6948735E-01 (-0.2901213E-01)
number of electron 310.9999910 magnetization
augmentation part 0.4264441 magnetization
Broyden mixing:
rms(total) = 0.33376E+00 rms(broyden)= 0.33201E+00
rms(prec ) = 0.37830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
2.4927 1.3363 1.3363 0.7748 0.7748 0.8885 0.8885 0.5422 0.5422 0.3353
0.2760 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31203.67275144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.21533723
PAW double counting = 30901.29410950 -30245.23439388
entropy T*S EENTRO = -0.04084180
eigenvalues EBANDS = -2263.72471734
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85652119 eV
energy without entropy = -398.81567939 energy(sigma->0) = -398.84290726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.1590009E-01 (-0.6691589E-01)
number of electron 310.9999926 magnetization
augmentation part 0.1522811 magnetization
Broyden mixing:
rms(total) = 0.43089E+00 rms(broyden)= 0.42599E+00
rms(prec ) = 0.46496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
2.3854 1.4221 1.4221 0.8103 0.8103 0.8730 0.8730 0.6221 0.6221 0.5678
0.3302 0.3022 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31202.39754144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.31007390
PAW double counting = 30972.42195005 -30316.38856650
entropy T*S EENTRO = -0.06016245
eigenvalues EBANDS = -2265.03311121
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.84062110 eV
energy without entropy = -398.78045865 energy(sigma->0) = -398.82056695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.4774576E-01 (-0.7605127E-01)
number of electron 310.9999910 magnetization
augmentation part 0.4183690 magnetization
Broyden mixing:
rms(total) = 0.31873E+00 rms(broyden)= 0.31290E+00
rms(prec ) = 0.35389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
2.1437 2.1437 0.8823 0.8823 1.1490 1.0373 1.0373 0.6816 0.6816 0.4993
0.4993 0.3309 0.3006 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31202.00106980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.23860479
PAW double counting = 30940.80384888 -30284.75143316
entropy T*S EENTRO = -0.04652792
eigenvalues EBANDS = -2265.34303470
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79287535 eV
energy without entropy = -398.74634743 energy(sigma->0) = -398.77736604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.8255255E-02 (-0.3985465E-02)
number of electron 310.9999914 magnetization
augmentation part 0.3464364 magnetization
Broyden mixing:
rms(total) = 0.17885E+00 rms(broyden)= 0.17825E+00
rms(prec ) = 0.19393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
2.4237 1.5892 1.5892 1.2793 1.2793 0.8303 0.8303 0.6682 0.6682 0.6052
0.5860 0.5860 0.3310 0.3009 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31200.75339356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.24927028
PAW double counting = 30985.14448789 -30329.09303568
entropy T*S EENTRO = -0.05023349
eigenvalues EBANDS = -2266.60496259
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.80113060 eV
energy without entropy = -398.75089711 energy(sigma->0) = -398.78438611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1113619E-01 (-0.1908282E-01)
number of electron 310.9999921 magnetization
augmentation part 0.1745091 magnetization
Broyden mixing:
rms(total) = 0.22270E+00 rms(broyden)= 0.22031E+00
rms(prec ) = 0.25745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
2.5247 1.6790 1.4884 1.4884 1.1791 0.8156 0.8156 0.6936 0.6936 0.6188
0.6188 0.4673 0.4673 0.3308 0.3009 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31201.07945403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.37339029
PAW double counting = 31149.56120938 -30493.56566405
entropy T*S EENTRO = -0.06652945
eigenvalues EBANDS = -2266.34195548
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.81226679 eV
energy without entropy = -398.74573734 energy(sigma->0) = -398.79009031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.1693543E-01 (-0.3862744E-02)
number of electron 310.9999917 magnetization
augmentation part 0.2723893 magnetization
Broyden mixing:
rms(total) = 0.68412E-01 rms(broyden)= 0.67797E-01
rms(prec ) = 0.70539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.6614 1.7318 1.7318 1.6977 0.8273 0.8273 0.9909 0.7526 0.7526 0.7498
0.7498 0.4969 0.4669 0.4669 0.3311 0.3008 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31202.05803841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.39309586
PAW double counting = 31213.36100309 -30557.38032983
entropy T*S EENTRO = -0.05280472
eigenvalues EBANDS = -2265.36499390
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79533136 eV
energy without entropy = -398.74252664 energy(sigma->0) = -398.77772979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1304653E-01 (-0.2141310E-02)
number of electron 310.9999920 magnetization
augmentation part 0.1938798 magnetization
Broyden mixing:
rms(total) = 0.16687E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.19205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.6258 2.0801 2.0801 1.6395 0.8332 0.8332 1.0825 0.9979 0.9979 0.7524
0.7524 0.6043 0.5017 0.5017 0.3310 0.3008 0.4205 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31202.94271302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.45813147
PAW double counting = 31315.48506207 -30659.54548916
entropy T*S EENTRO = -0.05710078
eigenvalues EBANDS = -2264.51300503
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.80837789 eV
energy without entropy = -398.75127711 energy(sigma->0) = -398.78934430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.9743371E-02 (-0.1205485E-01)
number of electron 310.9999914 magnetization
augmentation part 0.3243243 magnetization
Broyden mixing:
rms(total) = 0.12238E+00 rms(broyden)= 0.11949E+00
rms(prec ) = 0.13644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
2.7654 2.4040 2.4040 2.2836 0.8330 0.8330 1.0606 1.0606 1.0359 0.7221
0.7221 0.6641 0.6641 0.5002 0.5002 0.3008 0.3311 0.3597 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675454
Ewald energy TEWEN = 17823.03949315
-Hartree energ DENC = -31204.42148372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.46428823
PAW double counting = 31358.21190438 -30702.29267709
entropy T*S EENTRO = -0.04899108
eigenvalues EBANDS = -2263.01841179
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79863452 eV
energy without entropy = -398.74964344 energy(sigma->0) = -398.78230416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------