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 2024.09.18 19:47:31
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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.75
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 N 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 N 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.021 0.462 0.074- 3 2.31 12 2.36 22 2.39 18 2.41
2 0.012 0.544 0.432- 43 1.70 23 2.34 4 2.34 11 2.38
3 0.274 0.465 0.191- 1 2.31 10 2.34 4 2.35 20 2.38
4 0.265 0.542 0.311- 44 1.75 2 2.34 21 2.35 3 2.35
5 0.006 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.256 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.006 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.256 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.006 0.388 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.256 0.388 0.312- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.013 0.466 0.556- 32 2.34 9 2.37 2 2.38 13 2.38
12 0.020 0.542 0.958- 45 1.71 14 2.31 1 2.36 33 2.38
13 0.259 0.470 0.690- 30 2.38 11 2.38 19 2.45 14 2.47
14 0.242 0.551 0.815- 41 1.79 12 2.31 31 2.34 13 2.47
15 0.256 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.006 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.256 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.006 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.256 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.514 0.468 0.053- 48 2.01 3 2.38 37 2.39 22 2.39 31 2.50
21 0.518 0.544 0.433- 42 1.76 4 2.35 23 2.35 30 2.39
22 0.757 0.463 0.191- 23 2.32 29 2.32 1 2.39 20 2.39
23 0.765 0.541 0.305- 46 1.71 22 2.32 2 2.34 21 2.35
24 0.506 0.239 0.431- 6 2.29 25 2.29
25 0.756 0.239 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.506 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.756 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.506 0.388 0.436- 10 2.34 29 2.34 30 2.40
29 0.756 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.508 0.467 0.560- 32 2.34 13 2.38 21 2.39 28 2.40
31 0.491 0.554 0.940- 47 1.70 14 2.34 33 2.37 20 2.50
32 0.762 0.466 0.680- 11 2.34 30 2.34 33 2.42 38 2.43
33 0.758 0.531 0.842- 48 1.74 31 2.37 12 2.38 32 2.42
34 0.506 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.756 0.239 0.816- 54 1.67 34 2.29 36 2.33
36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.506 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.756 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.43
39 0.103 0.668 0.788- 41 1.63 55 2.04 57 2.04 59 2.07
40 0.523 0.668 0.479- 42 1.59 75 1.89 58 2.02 56 2.03
41 0.182 0.612 0.742- 39 1.63 14 1.79
42 0.523 0.606 0.506- 40 1.59 21 1.76
43 0.002 0.600 0.518- 60 0.98 2 1.70
44 0.274 0.600 0.223- 61 1.03 4 1.75
45 0.033 0.595 0.054- 62 1.02 12 1.71
46 0.771 0.593 0.205- 63 1.00 23 1.71
47 0.511 0.606 0.038- 64 1.00 31 1.70
48 0.713 0.476 0.933- 65 1.01 33 1.74 20 2.01
49 0.990 0.185 0.529- 68 0.97 5 1.73
50 0.246 0.185 0.218- 69 0.98 6 1.73
51 0.187 0.179 0.788- 70 0.99 15 1.64
52 0.789 0.184 0.227- 71 0.99 25 1.70
53 0.515 0.186 0.029- 72 0.99 34 1.70
54 0.823 0.182 0.751- 73 1.00 35 1.67
55 0.259 0.703 0.917- 39 2.04
56 0.707 0.694 0.359- 40 2.03
57 0.853 0.665 0.853- 39 2.04
58 0.531 0.709 0.638- 40 2.02
59 0.083 0.720 0.642- 39 2.07
60 0.074 0.599 0.593- 43 0.98
61 0.176 0.599 0.157- 44 1.03
62 0.927 0.597 0.111- 45 1.02
63 0.671 0.598 0.146- 46 1.00
64 0.419 0.607 0.103- 47 1.00
65 0.815 0.452 0.945- 48 1.01
66 0.207 0.678 0.456- 75 1.04
67 0.292 0.658 0.323- 75 1.06
68 0.001 0.151 0.489- 49 0.97
69 0.127 0.177 0.191- 50 0.98
70 0.060 0.174 0.772- 51 0.99
71 0.705 0.180 0.159- 52 0.99
72 0.414 0.183 0.086- 53 0.99
73 0.860 0.184 0.663- 54 1.00
74 0.303 0.723 0.365- 75 1.04
75 0.312 0.684 0.397- 66 1.04 74 1.04 67 1.06 40 1.89
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.021329460 0.462451630 0.073735310
0.011731590 0.543538740 0.432246890
0.273539790 0.464688260 0.191098750
0.265067350 0.542004450 0.310939800
0.006350440 0.238824740 0.431303940
0.256350440 0.238824740 0.316318540
0.006350440 0.311742100 0.061921080
0.256350440 0.311742100 0.185701400
0.006350440 0.388246230 0.435533530
0.256350440 0.388246230 0.312088950
0.012517940 0.466265810 0.556413420
0.019700770 0.541526140 0.957881720
0.258556450 0.469792210 0.690217030
0.241947160 0.551056920 0.815227000
0.256350440 0.238824740 0.816318540
0.006350440 0.311742100 0.561921080
0.256350440 0.311742100 0.685701400
0.006350440 0.388246230 0.935533530
0.256350440 0.388246230 0.812088950
0.514166790 0.468305430 0.052581300
0.518007770 0.543835420 0.433224730
0.757448220 0.463495820 0.190536220
0.765254440 0.540637010 0.305194950
0.506350440 0.238824740 0.431303940
0.756350440 0.238824740 0.316318540
0.506350440 0.311742100 0.061921080
0.756350440 0.311742100 0.185701400
0.506350440 0.388246230 0.435533530
0.756350440 0.388246230 0.312088950
0.507610250 0.466680500 0.559943870
0.491320750 0.554085420 0.940060920
0.762000600 0.465809620 0.679574350
0.758380640 0.531436430 0.842273940
0.506350440 0.238824740 0.931303940
0.756350440 0.238824740 0.816318540
0.756350440 0.311742100 0.685701400
0.506350440 0.388246230 0.935533530
0.756350440 0.388246230 0.812088950
0.103402600 0.667836870 0.788363950
0.522844330 0.667514100 0.479220140
0.182372140 0.611590410 0.741630660
0.523336100 0.605837810 0.505754120
0.001740090 0.599615580 0.517546680
0.273701160 0.599752180 0.222566430
0.032876340 0.594650480 0.054372650
0.770551890 0.592858440 0.205296100
0.511464810 0.606039200 0.037919870
0.712595850 0.476481430 0.932836410
0.989996760 0.185031620 0.528753190
0.245916350 0.185077370 0.218069940
0.186517360 0.178871100 0.787778150
0.788904630 0.184187700 0.227387640
0.514941660 0.186275760 0.028908170
0.822817930 0.182384610 0.751370380
0.259342340 0.702559400 0.917401680
0.706735660 0.693898130 0.359431920
0.853180510 0.665367490 0.852919860
0.530538520 0.709170600 0.637569230
0.082528420 0.719817840 0.641720470
0.073754890 0.599375960 0.592710260
0.176361790 0.598765200 0.157297510
0.927340940 0.596649780 0.111414970
0.670752660 0.597700270 0.146444450
0.418793500 0.606555620 0.103251190
0.815282070 0.452206890 0.945058020
0.206922410 0.677755970 0.456079670
0.291813100 0.658081250 0.322654890
0.000704570 0.150716090 0.488972130
0.127160980 0.176699680 0.190872460
0.060236240 0.174083690 0.772071080
0.704880920 0.179957100 0.158905580
0.414447690 0.182809980 0.086125320
0.860111030 0.184388840 0.662883560
0.303008740 0.723016590 0.364584920
0.311715800 0.684351410 0.397201630
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189
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 = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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 = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-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 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.02132946 0.46245163 0.07373531
0.01173159 0.54353874 0.43224689
0.27353979 0.46468826 0.19109875
0.26506735 0.54200445 0.31093980
0.00635044 0.23882474 0.43130394
0.25635044 0.23882474 0.31631854
0.00635044 0.31174210 0.06192108
0.25635044 0.31174210 0.18570140
0.00635044 0.38824623 0.43553353
0.25635044 0.38824623 0.31208895
0.01251794 0.46626581 0.55641342
0.01970077 0.54152614 0.95788172
0.25855645 0.46979221 0.69021703
0.24194716 0.55105692 0.81522700
0.25635044 0.23882474 0.81631854
0.00635044 0.31174210 0.56192108
0.25635044 0.31174210 0.68570140
0.00635044 0.38824623 0.93553353
0.25635044 0.38824623 0.81208895
0.51416679 0.46830543 0.05258130
0.51800777 0.54383542 0.43322473
0.75744822 0.46349582 0.19053622
0.76525444 0.54063701 0.30519495
0.50635044 0.23882474 0.43130394
0.75635044 0.23882474 0.31631854
0.50635044 0.31174210 0.06192108
0.75635044 0.31174210 0.18570140
0.50635044 0.38824623 0.43553353
0.75635044 0.38824623 0.31208895
0.50761025 0.46668050 0.55994387
0.49132075 0.55408542 0.94006092
0.76200060 0.46580962 0.67957435
0.75838064 0.53143643 0.84227394
0.50635044 0.23882474 0.93130394
0.75635044 0.23882474 0.81631854
0.75635044 0.31174210 0.68570140
0.50635044 0.38824623 0.93553353
0.75635044 0.38824623 0.81208895
0.10340260 0.66783687 0.78836395
0.52284433 0.66751410 0.47922014
0.18237214 0.61159041 0.74163066
0.52333610 0.60583781 0.50575412
0.00174009 0.59961558 0.51754668
0.27370116 0.59975218 0.22256643
0.03287634 0.59465048 0.05437265
0.77055189 0.59285844 0.20529610
0.51146481 0.60603920 0.03791987
0.71259585 0.47648143 0.93283641
0.98999676 0.18503162 0.52875319
0.24591635 0.18507737 0.21806994
0.18651736 0.17887110 0.78777815
0.78890463 0.18418770 0.22738764
0.51494166 0.18627576 0.02890817
0.82281793 0.18238461 0.75137038
0.25934234 0.70255940 0.91740168
0.70673566 0.69389813 0.35943192
0.85318051 0.66536749 0.85291986
0.53053852 0.70917060 0.63756923
0.08252842 0.71981784 0.64172047
0.07375489 0.59937596 0.59271026
0.17636179 0.59876520 0.15729751
0.92734094 0.59664978 0.11141497
0.67075266 0.59770027 0.14644445
0.41879350 0.60655562 0.10325119
0.81528207 0.45220689 0.94505802
0.20692241 0.67775597 0.45607967
0.29181310 0.65808125 0.32265489
0.00070457 0.15071609 0.48897213
0.12716098 0.17669968 0.19087246
0.06023624 0.17408369 0.77207108
0.70488092 0.17995710 0.15890558
0.41444769 0.18280998 0.08612532
0.86011103 0.18438884 0.66288356
0.30300874 0.72301659 0.36458492
0.31171580 0.68435141 0.39720163
position of ions in cartesian coordinates (Angst):
0.16344978 11.71214247 0.79908873
0.08990035 13.76577084 4.68437193
2.09616276 11.76878781 2.07098684
2.03123761 13.72691310 3.36973546
0.04866406 6.04852313 4.67415294
1.96443906 6.04852313 3.42802626
0.04866406 7.89524277 0.67105484
1.96443906 7.89524277 2.01249435
0.04866406 9.83280167 4.71999010
1.96443906 9.83280167 3.38218909
0.09592623 11.80874116 6.02999690
0.15096897 13.71479933 10.38081325
1.98134393 11.89805147 7.48006141
1.85406528 13.95617777 8.83482696
1.96443906 6.04852313 8.84665626
0.04866406 7.89524277 6.08968484
1.96443906 7.89524277 7.43112435
0.04866406 9.83280167 10.13862010
1.96443906 9.83280167 8.80081909
3.94011153 11.86039698 0.56983722
3.96954534 13.77328461 4.69496904
5.80440145 11.73858784 2.06489056
5.86422130 13.69228104 3.30747702
3.88021406 6.04852313 4.67415294
5.79598906 6.04852313 3.42802626
3.88021406 7.89524277 0.67105484
5.79598906 7.89524277 2.01249435
3.88021406 9.83280167 4.71999010
5.79598906 9.83280167 3.38218909
3.88986811 11.81924368 6.06825730
3.76504004 14.03287816 10.18768461
5.83928680 11.79718760 7.36472392
5.81154668 13.45926531 9.12794168
3.88021406 6.04852313 10.09278294
5.79598906 6.04852313 8.84665626
5.79598906 7.89524277 7.43112435
3.88021406 9.83280167 10.13862010
5.79598906 9.83280167 8.80081909
0.79238446 16.91377014 8.54370510
4.00660839 16.90559560 5.19343325
1.39753595 15.48926104 8.03724429
4.01037687 15.34356954 5.48098889
0.01333448 15.18598410 5.60878793
2.09739936 15.18944366 2.41201027
0.25193468 15.06023699 0.58925054
5.90481619 15.01485142 2.22484721
3.91940599 15.34866999 0.41094749
5.46069326 12.06746399 10.10939071
7.58644417 4.68614781 5.73023580
1.88448158 4.68730649 2.36328064
1.42930118 4.53012525 8.53735663
6.04545507 4.66477453 2.46425898
3.94604943 4.71765715 0.31328535
6.30533608 4.61910911 8.14279616
1.98736629 17.79315988 9.94212053
5.41578604 17.57380282 3.89525717
6.53800757 16.85123013 9.24331428
4.06556973 17.96059645 6.90950351
0.63242354 18.23025058 6.95449158
0.56519110 15.17991544 6.42335519
1.35147803 15.16444721 1.70467401
7.10630636 15.11087166 1.20743300
5.14004471 15.13747658 1.58705658
3.20925647 15.36174894 1.11895999
6.24758803 11.45268214 10.24183948
1.58566712 17.16498325 4.94265396
2.23619297 16.66669735 3.49669493
0.00539919 3.81706584 5.29911811
0.97444731 4.47513144 2.06853448
0.46159633 4.40887835 8.36713503
5.40157298 4.55762951 1.72210109
3.17595409 4.62988212 0.93336249
6.59111683 4.66986864 7.18384149
2.32198628 18.31126276 3.95110157
2.38870935 17.33202068 4.30457734
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 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 477770. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8402. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2348
Maximum index for augmentation-charges 1520 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1801126E+04 (-0.1021667E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -34849.40061180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57076200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00335959
eigenvalues EBANDS = -366.11703579
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1801.12577356 eV
energy without entropy = 1801.12241397 energy(sigma->0) = 1801.12465369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1921374E+04 (-0.1845194E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -34849.40061180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57076200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04480709
eigenvalues EBANDS = -2287.53215347
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.24789662 eV
energy without entropy = -120.29270371 energy(sigma->0) = -120.26283232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2886839E+03 (-0.2850685E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -34849.40061180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57076200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04649789
eigenvalues EBANDS = -2576.21776862
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93182097 eV
energy without entropy = -408.97831886 energy(sigma->0) = -408.94732027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3726
total energy-change (2. order) :-0.1318590E+02 (-0.1313375E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -34849.40061180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57076200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.05031402
eigenvalues EBANDS = -2589.40748805
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.11772427 eV
energy without entropy = -422.16803829 energy(sigma->0) = -422.13449561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) :-0.4815089E+00 (-0.4812731E+00)
number of electron 299.0000297 magnetization 0.4041276
augmentation part -2.4349667 magnetization 0.4009560
Broyden mixing:
rms(total) = 0.40059E+01 rms(broyden)= 0.40035E+01
rms(prec ) = 0.41525E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -34849.40061180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.57076200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.05043529
eigenvalues EBANDS = -2589.88911827
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.59923322 eV
energy without entropy = -422.64966851 energy(sigma->0) = -422.61604499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) : 0.2569279E+02 (-0.1054466E+02)
number of electron 299.0000254 magnetization 0.3647671
augmentation part -3.9866491 magnetization 0.3492239
Broyden mixing:
rms(total) = 0.23646E+01 rms(broyden)= 0.23639E+01
rms(prec ) = 0.23949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35198.55851838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.59851036
PAW double counting = 16526.50716821 -15856.42971355
entropy T*S EENTRO = 0.06418672
eigenvalues EBANDS = -2230.50006286
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90644058 eV
energy without entropy = -396.97062730 energy(sigma->0) = -396.92783615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) : 0.3061641E+00 (-0.1456201E+01)
number of electron 299.0000251 magnetization 0.3231258
augmentation part -4.5009774 magnetization 0.2966204
Broyden mixing:
rms(total) = 0.10853E+01 rms(broyden)= 0.10851E+01
rms(prec ) = 0.11122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
1.2072 1.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35279.02677843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.76366786
PAW double counting = 23772.58235682 -23103.50497134
entropy T*S EENTRO = 0.06471248
eigenvalues EBANDS = -2153.89125283
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.60027652 eV
energy without entropy = -396.66498900 energy(sigma->0) = -396.62184735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) : 0.6801299E+00 (-0.2408831E+00)
number of electron 299.0000256 magnetization 0.2691055
augmentation part -4.3072017 magnetization 0.2345779
Broyden mixing:
rms(total) = 0.50011E+00 rms(broyden)= 0.50006E+00
rms(prec ) = 0.51437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.3497 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35313.57888675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.64625095
PAW double counting = 26948.77346019 -26279.92762888
entropy T*S EENTRO = 0.05954447
eigenvalues EBANDS = -2120.30487551
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.92014661 eV
energy without entropy = -395.97969108 energy(sigma->0) = -395.93999477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.1729248E+00 (-0.8011016E-01)
number of electron 299.0000255 magnetization 0.2438945
augmentation part -4.2153074 magnetization 0.2046480
Broyden mixing:
rms(total) = 0.13116E+00 rms(broyden)= 0.13112E+00
rms(prec ) = 0.14065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
2.5446 1.0733 1.0733 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35382.33076592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.42817545
PAW double counting = 29422.96246367 -28754.71693877
entropy T*S EENTRO = 0.05350157
eigenvalues EBANDS = -2054.55564669
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.74722179 eV
energy without entropy = -395.80072335 energy(sigma->0) = -395.76505564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) : 0.3257621E-02 (-0.3538844E-01)
number of electron 299.0000253 magnetization 0.2283411
augmentation part -4.2598209 magnetization 0.1826611
Broyden mixing:
rms(total) = 0.11071E+00 rms(broyden)= 0.11068E+00
rms(prec ) = 0.11627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.6120 1.1022 1.1022 1.0359 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35401.52933311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.14622794
PAW double counting = 29707.93090953 -29039.72814564
entropy T*S EENTRO = 0.05068276
eigenvalues EBANDS = -2036.02629456
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.74396416 eV
energy without entropy = -395.79464692 energy(sigma->0) = -395.76085842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.4549089E-02 (-0.5897062E-02)
number of electron 299.0000254 magnetization 0.2087711
augmentation part -4.2742553 magnetization 0.1629998
Broyden mixing:
rms(total) = 0.89412E-01 rms(broyden)= 0.89404E-01
rms(prec ) = 0.94196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.6175 0.8744 0.8744 1.2432 1.1447 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35407.42549361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.21040413
PAW double counting = 29707.57684253 -29039.31696025
entropy T*S EENTRO = 0.04960104
eigenvalues EBANDS = -2030.24579783
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73941508 eV
energy without entropy = -395.78901611 energy(sigma->0) = -395.75594875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) : 0.7775546E-02 (-0.1342186E-02)
number of electron 299.0000254 magnetization 0.1751556
augmentation part -4.2622374 magnetization 0.1283852
Broyden mixing:
rms(total) = 0.50242E-01 rms(broyden)= 0.50239E-01
rms(prec ) = 0.54720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.8198 2.1873 1.0062 1.0062 1.0177 1.0177 0.6313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35413.24606879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.21087797
PAW double counting = 29572.44117622 -28904.13259838
entropy T*S EENTRO = 0.04899776
eigenvalues EBANDS = -2024.46601323
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73163953 eV
energy without entropy = -395.78063729 energy(sigma->0) = -395.74797212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.4532573E-02 (-0.1715615E-02)
number of electron 299.0000254 magnetization 0.1587022
augmentation part -4.2526273 magnetization 0.1123967
Broyden mixing:
rms(total) = 0.22763E-01 rms(broyden)= 0.22752E-01
rms(prec ) = 0.26517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
2.9136 2.4918 1.0389 1.0389 0.8420 0.8420 0.9418 0.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35423.70204794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.26554285
PAW double counting = 29453.31165629 -28784.94564480
entropy T*S EENTRO = 0.04790038
eigenvalues EBANDS = -2014.11650265
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72710696 eV
energy without entropy = -395.77500733 energy(sigma->0) = -395.74307375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.2851174E-04 (-0.9922706E-03)
number of electron 299.0000255 magnetization 0.1524472
augmentation part -4.2422752 magnetization 0.1058093
Broyden mixing:
rms(total) = 0.22434E-01 rms(broyden)= 0.22429E-01
rms(prec ) = 0.24669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.8198 2.5486 0.8710 0.8710 1.0355 1.0355 0.9129 0.7687 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35427.36604303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.24693363
PAW double counting = 29423.74449100 -28755.35401557
entropy T*S EENTRO = 0.04746139
eigenvalues EBANDS = -2010.45789480
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72707844 eV
energy without entropy = -395.77453984 energy(sigma->0) = -395.74289891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.5703997E-03 (-0.5074005E-03)
number of electron 299.0000255 magnetization 0.1316834
augmentation part -4.2452444 magnetization 0.0855317
Broyden mixing:
rms(total) = 0.14058E-01 rms(broyden)= 0.14053E-01
rms(prec ) = 0.16537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
3.0685 2.4800 1.1450 1.1450 0.8668 0.8668 0.8735 0.8735 0.7831 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35428.85805932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.27995099
PAW double counting = 29459.32105480 -28790.94065767
entropy T*S EENTRO = 0.04752940
eigenvalues EBANDS = -2008.98945596
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72764884 eV
energy without entropy = -395.77517824 energy(sigma->0) = -395.74349198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.8621211E-03 (-0.4713901E-03)
number of electron 299.0000255 magnetization 0.1167976
augmentation part -4.2479529 magnetization 0.0716569
Broyden mixing:
rms(total) = 0.91595E-02 rms(broyden)= 0.91575E-02
rms(prec ) = 0.10789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.7845 2.7845 1.7271 0.9093 0.9093 0.9839 0.9839 1.1500 1.0056 0.6789
0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35433.92040240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.34194195
PAW double counting = 29506.34113855 -28837.96176462
entropy T*S EENTRO = 0.04735178
eigenvalues EBANDS = -2003.98876516
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72851097 eV
energy without entropy = -395.77586275 energy(sigma->0) = -395.74429489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.1631036E-02 (-0.5187349E-03)
number of electron 299.0000255 magnetization 0.1076091
augmentation part -4.2510208 magnetization 0.0646922
Broyden mixing:
rms(total) = 0.74408E-02 rms(broyden)= 0.74371E-02
rms(prec ) = 0.85243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.8729 2.7334 1.7597 0.9202 0.9202 0.9549 0.9549 1.1784 0.9663 0.6794
0.6333 0.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35436.45403393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.36009634
PAW double counting = 29528.46581229 -28860.09307133
entropy T*S EENTRO = 0.04762915
eigenvalues EBANDS = -2001.46856343
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73014200 eV
energy without entropy = -395.77777115 energy(sigma->0) = -395.74601838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.9151233E-03 (-0.2189668E-03)
number of electron 299.0000255 magnetization 0.0979233
augmentation part -4.2513227 magnetization 0.0570541
Broyden mixing:
rms(total) = 0.65224E-02 rms(broyden)= 0.65209E-02
rms(prec ) = 0.73622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
3.1298 2.6700 1.6821 1.0185 1.0185 1.0949 1.0263 0.9436 0.9436 0.6912
0.6258 0.7185 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35437.76704538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.36773334
PAW double counting = 29528.94635575 -28860.57380475
entropy T*S EENTRO = 0.04786546
eigenvalues EBANDS = -2000.16415047
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73105713 eV
energy without entropy = -395.77892258 energy(sigma->0) = -395.74701228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.9269919E-03 (-0.2554103E-03)
number of electron 299.0000255 magnetization 0.0838328
augmentation part -4.2506413 magnetization 0.0460086
Broyden mixing:
rms(total) = 0.56925E-02 rms(broyden)= 0.56912E-02
rms(prec ) = 0.62921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.6811 2.6811 2.4030 2.4030 1.1164 1.1164 1.0602 1.0602 0.8406 0.8406
0.9347 0.7188 0.6548 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35439.08545064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37399301
PAW double counting = 29525.17657229 -28856.80424208
entropy T*S EENTRO = 0.04825228
eigenvalues EBANDS = -1998.85309789
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73198412 eV
energy without entropy = -395.78023640 energy(sigma->0) = -395.74806821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1299478E-02 (-0.7406920E-03)
number of electron 299.0000255 magnetization 0.0736342
augmentation part -4.2498720 magnetization 0.0418071
Broyden mixing:
rms(total) = 0.53478E-02 rms(broyden)= 0.53443E-02
rms(prec ) = 0.57499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
3.9275 3.9275 2.4420 2.4420 0.8566 0.8566 1.0809 1.0809 1.0380 1.0380
0.9550 0.7355 0.7355 0.6227 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35440.33929194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37444852
PAW double counting = 29517.49075791 -28849.11894614
entropy T*S EENTRO = 0.04907784
eigenvalues EBANDS = -1997.60131870
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73328360 eV
energy without entropy = -395.78236144 energy(sigma->0) = -395.74964288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.5081717E-03 (-0.3825845E-03)
number of electron 299.0000255 magnetization 0.0599765
augmentation part -4.2496793 magnetization 0.0335885
Broyden mixing:
rms(total) = 0.48073E-02 rms(broyden)= 0.48049E-02
rms(prec ) = 0.50907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
5.2364 5.2364 2.4748 2.2935 1.1219 1.1219 0.9078 0.9078 1.0289 1.0289
1.0095 0.8060 0.8060 0.6846 0.6171 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35441.18417011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37615411
PAW double counting = 29512.87047316 -28844.49803437
entropy T*S EENTRO = 0.04976640
eigenvalues EBANDS = -1996.75996988
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73379177 eV
energy without entropy = -395.78355816 energy(sigma->0) = -395.75038057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.3011958E-03 (-0.6360424E-03)
number of electron 299.0000255 magnetization 0.0506453
augmentation part -4.2490467 magnetization 0.0319478
Broyden mixing:
rms(total) = 0.40608E-02 rms(broyden)= 0.40564E-02
rms(prec ) = 0.42333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
8.7160 4.1617 2.5089 2.3771 1.1736 1.1736 1.0506 1.0506 0.8607 0.8607
1.0597 0.8512 0.8512 0.7180 0.6600 0.6282 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35442.01223297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37669474
PAW double counting = 29506.63537029 -28838.26208798
entropy T*S EENTRO = 0.05075555
eigenvalues EBANDS = -1995.93458151
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73409296 eV
energy without entropy = -395.78484852 energy(sigma->0) = -395.75101148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.7509347E-04 (-0.2288099E-03)
number of electron 299.0000255 magnetization 0.0426867
augmentation part -4.2488468 magnetization 0.0289896
Broyden mixing:
rms(total) = 0.42050E-02 rms(broyden)= 0.42027E-02
rms(prec ) = 0.43763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
7.0703 3.8103 3.1009 2.5813 1.4844 1.0500 1.0500 1.0909 1.0909 0.8765
0.8765 1.0241 1.0241 0.8657 0.7681 0.6469 0.6223 0.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23368.20636502
-Hartree energ DENC = -35442.57307628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38246406
PAW double counting = 29506.42190647 -28838.04869315
entropy T*S EENTRO = 0.05136707
eigenvalues EBANDS = -1995.38012515
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.73416806 eV
energy without entropy = -395.78553513 energy(sigma->0) = -395.75129041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------