./iterations/neb0_image07_iter25_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 13:44:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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
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 = 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
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.662 0.520- 76 1.60 43 1.65 78 1.71 74 1.72 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36
17 0.101 0.543 0.823- 48 1.61 16 2.36 36 2.37 20 2.43
18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.38 38 2.38 15 2.38 17 2.43
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.41
27 0.607 0.540 0.310- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.600 0.540 0.824- 56 1.65 36 2.36 16 2.36 40 2.38
38 0.351 0.464 0.562- 23 2.37 20 2.38 40 2.38 26 2.41
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.361 0.597 0.514- 26 1.64 11 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.603 0.777- 63 0.97 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.99 5 1.65
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.596 0.595 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.075 0.624 0.710- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.99
67 0.515 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.750 0.652- 79 0.98
74 0.449 0.686 0.645- 42 1.71 11 1.72
75 0.797 0.679 0.720- 42 1.60
76 0.290 0.677 0.380- 11 1.60
77 0.546 0.681 0.879- 42 1.60
78 0.130 0.667 0.576- 11 1.71
79 0.435 0.789 0.661- 73 0.98
80 0.575 0.693 0.488- 11 2.02
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 .
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)
0.849086180 0.307648200 0.062743630
0.849651270 0.385224040 0.444572610
0.099005810 0.307380640 0.192638760
0.098942790 0.383478280 0.317479470
0.858255380 0.542094640 0.437809790
0.103210260 0.537681230 0.306361670
0.847577880 0.458946830 0.066197380
0.845446000 0.229732090 0.442164370
0.099372120 0.458608540 0.192273800
0.095237590 0.228984970 0.313802150
0.337359440 0.661537690 0.519724650
0.849582860 0.307973090 0.564864380
0.849378760 0.384373320 0.939304550
0.099281010 0.308979890 0.694335690
0.100050780 0.387323930 0.812829340
0.850241800 0.537131590 0.949695040
0.100742090 0.542758710 0.823440040
0.850845240 0.464220370 0.560789360
0.845485850 0.228985230 0.942616370
0.100112190 0.465477460 0.690994350
0.095597220 0.230075220 0.814883230
0.349104760 0.307635720 0.062842800
0.349661420 0.384915420 0.443579880
0.599160480 0.307828440 0.192616780
0.600271940 0.383817880 0.317988730
0.353614990 0.541790870 0.434582260
0.606975570 0.539873230 0.310144150
0.352813980 0.458917750 0.067955700
0.345244580 0.229463360 0.441983420
0.601681780 0.460101490 0.197212340
0.595406870 0.229357440 0.313933640
0.348794620 0.307742840 0.564715120
0.350483020 0.384482440 0.939895550
0.599145970 0.308387800 0.693505230
0.599883820 0.386473580 0.812094930
0.351100160 0.536939110 0.951534700
0.599575530 0.539817520 0.823802490
0.350908360 0.463841400 0.561909810
0.345571810 0.228977240 0.942736560
0.601195290 0.464736040 0.691661260
0.595465550 0.229710140 0.814726010
0.600896860 0.660107840 0.744829510
0.361197210 0.596907930 0.514449250
0.112286690 0.589552700 0.210166670
0.334469920 0.178012340 0.540629190
0.084139600 0.177242640 0.215969400
0.363652790 0.589088280 0.046353200
0.122953170 0.602755500 0.776669620
0.334328230 0.177411180 0.041061110
0.084503280 0.179384990 0.714117960
0.861922270 0.592417880 0.533937220
0.614025300 0.591126570 0.212237660
0.834236780 0.178365440 0.541017170
0.584561800 0.177675760 0.215912820
0.861951290 0.589744610 0.043610380
0.595610690 0.595294600 0.743898300
0.834426580 0.177422580 0.040935260
0.584334640 0.178840740 0.714490530
0.012787190 0.593777110 0.150023210
0.933405130 0.175158760 0.601233020
0.183142920 0.173762380 0.155846570
0.263258390 0.593737270 0.105894910
0.075434790 0.624397300 0.710407190
0.933393150 0.173908520 0.101100670
0.184009680 0.175720580 0.654319590
0.947803450 0.621288190 0.526516210
0.514524240 0.594478320 0.151344300
0.433499720 0.174681800 0.600879680
0.683498270 0.174128210 0.155743920
0.763438990 0.593976040 0.104515420
0.433348710 0.173997680 0.101199670
0.683661440 0.175436060 0.654448050
0.439171850 0.750459900 0.651840010
0.449123110 0.685556020 0.645379020
0.796607330 0.679163040 0.719773260
0.289776890 0.676751690 0.380200680
0.546318830 0.680580760 0.878834130
0.129634360 0.667242690 0.575891400
0.434762430 0.788858370 0.661388040
0.575421690 0.692596380 0.488245130
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
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= 204
number of dos NEDOS = 301 number of ions NIONS = 80
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 = 42 16 15 1 6
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 = 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. 12.50 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 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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)
0.84908618 0.30764820 0.06274363
0.84965127 0.38522404 0.44457261
0.09900581 0.30738064 0.19263876
0.09894279 0.38347828 0.31747947
0.85825538 0.54209464 0.43780979
0.10321026 0.53768123 0.30636167
0.84757788 0.45894683 0.06619738
0.84544600 0.22973209 0.44216437
0.09937212 0.45860854 0.19227380
0.09523759 0.22898497 0.31380215
0.33735944 0.66153769 0.51972465
0.84958286 0.30797309 0.56486438
0.84937876 0.38437332 0.93930455
0.09928101 0.30897989 0.69433569
0.10005078 0.38732393 0.81282934
0.85024180 0.53713159 0.94969504
0.10074209 0.54275871 0.82344004
0.85084524 0.46422037 0.56078936
0.84548585 0.22898523 0.94261637
0.10011219 0.46547746 0.69099435
0.09559722 0.23007522 0.81488323
0.34910476 0.30763572 0.06284280
0.34966142 0.38491542 0.44357988
0.59916048 0.30782844 0.19261678
0.60027194 0.38381788 0.31798873
0.35361499 0.54179087 0.43458226
0.60697557 0.53987323 0.31014415
0.35281398 0.45891775 0.06795570
0.34524458 0.22946336 0.44198342
0.60168178 0.46010149 0.19721234
0.59540687 0.22935744 0.31393364
0.34879462 0.30774284 0.56471512
0.35048302 0.38448244 0.93989555
0.59914597 0.30838780 0.69350523
0.59988382 0.38647358 0.81209493
0.35110016 0.53693911 0.95153470
0.59957553 0.53981752 0.82380249
0.35090836 0.46384140 0.56190981
0.34557181 0.22897724 0.94273656
0.60119529 0.46473604 0.69166126
0.59546555 0.22971014 0.81472601
0.60089686 0.66010784 0.74482951
0.36119721 0.59690793 0.51444925
0.11228669 0.58955270 0.21016667
0.33446992 0.17801234 0.54062919
0.08413960 0.17724264 0.21596940
0.36365279 0.58908828 0.04635320
0.12295317 0.60275550 0.77666962
0.33432823 0.17741118 0.04106111
0.08450328 0.17938499 0.71411796
0.86192227 0.59241788 0.53393722
0.61402530 0.59112657 0.21223766
0.83423678 0.17836544 0.54101717
0.58456180 0.17767576 0.21591282
0.86195129 0.58974461 0.04361038
0.59561069 0.59529460 0.74389830
0.83442658 0.17742258 0.04093526
0.58433464 0.17884074 0.71449053
0.01278719 0.59377711 0.15002321
0.93340513 0.17515876 0.60123302
0.18314292 0.17376238 0.15584657
0.26325839 0.59373727 0.10589491
0.07543479 0.62439730 0.71040719
0.93339315 0.17390852 0.10110067
0.18400968 0.17572058 0.65431959
0.94780345 0.62128819 0.52651621
0.51452424 0.59447832 0.15134430
0.43349972 0.17468180 0.60087968
0.68349827 0.17412821 0.15574392
0.76343899 0.59397604 0.10451542
0.43334871 0.17399768 0.10119967
0.68366144 0.17543606 0.65444805
0.43917185 0.75045990 0.65184001
0.44912311 0.68555602 0.64537902
0.79660733 0.67916304 0.71977326
0.28977689 0.67675169 0.38020068
0.54631883 0.68058076 0.87883413
0.12963436 0.66724269 0.57589140
0.43476243 0.78885837 0.66138804
0.57542169 0.69259638 0.48824513
position of ions in cartesian coordinates (Angst):
6.50663231 7.79155984 0.67996903
6.51096265 9.75626108 4.81794896
0.75869142 7.78478356 2.08767633
0.75820849 9.71204761 3.44060756
6.57689680 13.72919727 4.74465852
0.79091054 13.61742237 3.32012107
6.49507405 11.62337921 0.71739822
6.47873724 5.81824086 4.79185024
0.76149849 11.61481161 2.08372116
0.72981518 5.79931915 3.40075549
2.58521912 16.75423584 5.63239116
6.51043841 7.79978807 6.12158215
6.50887438 9.73471558 10.17948763
0.76080031 7.82528649 7.52469640
0.76669913 9.80944332 8.80884289
6.51548794 13.60350207 10.29209207
0.77199671 13.74601564 8.92383381
6.52011216 11.75693793 6.07742010
6.47904262 5.79932573 10.21537868
0.76716972 11.78877525 7.48848543
0.73257106 5.82693104 8.83110143
2.67522469 7.79124377 0.68104376
2.67949043 9.74844491 4.80719049
4.59142667 7.79612464 2.08743813
4.59994390 9.72064839 3.44612654
2.70978703 13.72150393 4.70968094
4.65131449 13.67293740 3.36111279
2.70364881 11.62264272 0.73645359
2.64564374 5.81143495 4.78988924
4.61074765 11.65262236 2.13724140
4.56266239 5.80875240 3.40218048
2.67284805 7.79395671 6.11996458
2.68578643 9.73747917 10.18589245
4.59131548 7.81029110 7.51569649
4.59696970 9.78790718 8.80088390
2.69051564 13.59862729 10.31202894
4.59460724 13.67152648 8.92776177
2.68904585 11.74734006 6.08956271
2.64815134 5.79912338 10.21668121
4.60701963 11.76999790 7.49571291
4.56311206 5.81768495 8.82939760
4.60473273 16.71802318 8.07191106
2.76789034 15.11740962 5.57522028
0.86046413 14.93112959 2.27763085
2.56307644 4.50837613 5.85893910
0.64477017 4.48888255 2.34051654
2.78670770 14.91936760 0.50234168
0.94220244 15.26550634 8.41697061
2.56199066 4.49315103 0.44498992
0.64755708 4.54314013 7.73908200
6.60499655 15.00369371 5.78641648
4.70533728 14.97098974 2.30007470
6.39283987 4.51731881 5.86314374
4.47955553 4.49985183 2.33990337
6.60521893 14.93598994 0.47261703
4.56422428 15.07655010 8.06181929
6.39429433 4.49343975 0.44362606
4.47781478 4.52935635 7.74311964
0.09798952 15.03811784 1.62584053
7.15277685 4.43610579 6.51571856
1.40344251 4.40074079 1.68894980
2.01737537 15.03710885 1.14761067
0.57806434 15.81361090 7.69886742
7.15268505 4.40444196 1.09565425
1.41008458 4.45033455 7.09103152
7.26311262 15.73486896 5.70599306
3.94285070 15.05587683 1.64015753
3.32195170 4.42402620 6.51188932
5.23771559 4.41000587 1.68783735
5.85030932 15.04315598 1.13266078
3.32079450 4.40670004 1.09672714
5.23896598 4.44312874 7.09242367
3.36541780 19.00629752 7.06415967
3.44167530 17.36252887 6.99414024
6.10448163 17.20061898 7.80036996
2.22058929 17.13954865 4.12033362
4.18649583 17.23652444 9.52415396
0.99340106 16.89872182 6.24108483
3.33162798 19.97878485 7.16763415
4.40951395 17.54083444 5.29123942
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4216 (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 : 1696
total energy-change (2. order) : 0.2099969E+04 (-0.1160218E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -37759.34510192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94916812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01668924
eigenvalues EBANDS = -531.11251863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.96948435 eV
energy without entropy = 2099.95279512 energy(sigma->0) = 2099.96392127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2238573E+04 (-0.2149875E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -37759.34510192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94916812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343701
eigenvalues EBANDS = -2769.67227761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.60352686 eV
energy without entropy = -138.60696387 energy(sigma->0) = -138.60467253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3260261E+03 (-0.3214060E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -37759.34510192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94916812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133275
eigenvalues EBANDS = -3095.66365436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.62967337 eV
energy without entropy = -464.59834062 energy(sigma->0) = -464.61922912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1280497E+02 (-0.1275739E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -37759.34510192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94916812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03120205
eigenvalues EBANDS = -3108.46875620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.43464451 eV
energy without entropy = -477.40344246 energy(sigma->0) = -477.42424383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4776625E+00 (-0.4773768E+00)
number of electron 325.9999809 magnetization
augmentation part 12.2352876 magnetization
Broyden mixing:
rms(total) = 0.42849E+01 rms(broyden)= 0.42815E+01
rms(prec ) = 0.44784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -37759.34510192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94916812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03124085
eigenvalues EBANDS = -3108.94637986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.91230697 eV
energy without entropy = -477.88106612 energy(sigma->0) = -477.90189335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2973824E+02 (-0.1476470E+02)
number of electron 325.9999829 magnetization
augmentation part 9.3474741 magnetization
Broyden mixing:
rms(total) = 0.27110E+01 rms(broyden)= 0.27085E+01
rms(prec ) = 0.27631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38166.87116561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41321645
PAW double counting = 19882.64258100 -19213.74714686
entropy T*S EENTRO = 0.04442839
eigenvalues EBANDS = -2691.91174939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17406716 eV
energy without entropy = -448.21849555 energy(sigma->0) = -448.18887663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2549024E+01 (-0.2401204E+01)
number of electron 325.9999832 magnetization
augmentation part 8.9812639 magnetization
Broyden mixing:
rms(total) = 0.12208E+01 rms(broyden)= 0.12201E+01
rms(prec ) = 0.12504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
1.0564 1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38208.37871841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08065259
PAW double counting = 26778.83137599 -26109.68339893
entropy T*S EENTRO = -0.07422917
eigenvalues EBANDS = -2651.65649368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62504274 eV
energy without entropy = -445.55081358 energy(sigma->0) = -445.60029969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1116808E+00 (-0.6848438E+00)
number of electron 325.9999830 magnetization
augmentation part 9.0119041 magnetization
Broyden mixing:
rms(total) = 0.76907E+00 rms(broyden)= 0.76733E+00
rms(prec ) = 0.81894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
1.4404 1.1956 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38216.85094032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38961263
PAW double counting = 30820.22417371 -30150.69764704
entropy T*S EENTRO = 0.00427340
eigenvalues EBANDS = -2646.06196480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73672355 eV
energy without entropy = -445.74099695 energy(sigma->0) = -445.73814802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2819714E+00 (-0.1091781E+01)
number of electron 325.9999830 magnetization
augmentation part 9.5231336 magnetization
Broyden mixing:
rms(total) = 0.82436E+00 rms(broyden)= 0.81822E+00
rms(prec ) = 0.93395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.2929 0.9468 0.9468 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38237.05353947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95762699
PAW double counting = 32680.63470168 -32010.92361853
entropy T*S EENTRO = -0.02549411
eigenvalues EBANDS = -2627.86414040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01869496 eV
energy without entropy = -445.99320086 energy(sigma->0) = -446.01019693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.6863370E+00 (-0.1329031E+00)
number of electron 325.9999829 magnetization
augmentation part 9.0968505 magnetization
Broyden mixing:
rms(total) = 0.45552E+00 rms(broyden)= 0.44699E+00
rms(prec ) = 0.50847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
2.4089 1.0432 1.0432 0.9115 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38269.89450999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99692649
PAW double counting = 34766.15388670 -34096.74090464
entropy T*S EENTRO = 0.02104024
eigenvalues EBANDS = -2597.12456558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33235791 eV
energy without entropy = -445.35339816 energy(sigma->0) = -445.33937133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2446993E+00 (-0.1560093E+00)
number of electron 325.9999831 magnetization
augmentation part 9.1705665 magnetization
Broyden mixing:
rms(total) = 0.82520E-01 rms(broyden)= 0.80160E-01
rms(prec ) = 0.86992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.3983 1.3064 0.9341 0.9341 0.6482 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38278.90476176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55416651
PAW double counting = 34964.36570344 -34294.93329002
entropy T*S EENTRO = -0.04895182
eigenvalues EBANDS = -2588.37629380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08765858 eV
energy without entropy = -445.03870676 energy(sigma->0) = -445.07134131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1526332E-01 (-0.1269989E-01)
number of electron 325.9999830 magnetization
augmentation part 9.1847345 magnetization
Broyden mixing:
rms(total) = 0.67413E-01 rms(broyden)= 0.67276E-01
rms(prec ) = 0.70529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
2.3894 1.5635 0.9081 0.9081 0.6011 0.6011 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.27110568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52727680
PAW double counting = 34858.08673353 -34188.56453979
entropy T*S EENTRO = -0.04780091
eigenvalues EBANDS = -2590.08925472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10292190 eV
energy without entropy = -445.05512099 energy(sigma->0) = -445.08698827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2968581E-02 (-0.2040614E-02)
number of electron 325.9999830 magnetization
augmentation part 9.1932725 magnetization
Broyden mixing:
rms(total) = 0.52508E-01 rms(broyden)= 0.52408E-01
rms(prec ) = 0.56856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.5562 2.5562 0.9115 0.9115 0.7376 0.7794 0.7794 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.49635368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55216449
PAW double counting = 34780.22654026 -34110.68118299
entropy T*S EENTRO = -0.05300596
eigenvalues EBANDS = -2589.90982146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10589048 eV
energy without entropy = -445.05288452 energy(sigma->0) = -445.08822183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3944805E-02 (-0.1067660E-02)
number of electron 325.9999830 magnetization
augmentation part 9.1845091 magnetization
Broyden mixing:
rms(total) = 0.30238E-01 rms(broyden)= 0.29923E-01
rms(prec ) = 0.34464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.5782 2.5782 0.3107 0.9340 0.9340 0.9669 0.7354 0.7354 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.27706406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58660750
PAW double counting = 34576.54580790 -33906.93223187
entropy T*S EENTRO = -0.04201031
eigenvalues EBANDS = -2590.24671331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10983529 eV
energy without entropy = -445.06782498 energy(sigma->0) = -445.09583185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1087735E-02 (-0.4009314E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2009602 magnetization
Broyden mixing:
rms(total) = 0.15560E-01 rms(broyden)= 0.15268E-01
rms(prec ) = 0.19327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.8884 2.5197 1.2049 0.3107 0.8388 0.8388 0.8671 0.8671 0.7051 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.95324450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62191577
PAW double counting = 34582.66927558 -33913.05448630
entropy T*S EENTRO = -0.05055924
eigenvalues EBANDS = -2589.59959319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11092302 eV
energy without entropy = -445.06036378 energy(sigma->0) = -445.09406994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2278687E-02 (-0.1267877E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1876605 magnetization
Broyden mixing:
rms(total) = 0.30498E-01 rms(broyden)= 0.30289E-01
rms(prec ) = 0.34437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.9935 2.4550 1.8205 0.8946 0.8946 0.8205 0.8205 0.7856 0.7856 0.3106
0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.85733058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63875162
PAW double counting = 34565.85643458 -33896.24098452
entropy T*S EENTRO = -0.04156509
eigenvalues EBANDS = -2589.72427659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11320171 eV
energy without entropy = -445.07163662 energy(sigma->0) = -445.09934668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1626655E-02 (-0.1431948E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2006600 magnetization
Broyden mixing:
rms(total) = 0.10507E-01 rms(broyden)= 0.10127E-01
rms(prec ) = 0.12367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.7573 2.3132 2.3132 0.9330 0.9330 0.3106 0.7748 0.7748 0.7803 0.7803
0.7600 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.99540148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65256239
PAW double counting = 34573.76767532 -33904.15390172
entropy T*S EENTRO = -0.04904096
eigenvalues EBANDS = -2589.59249079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11482837 eV
energy without entropy = -445.06578741 energy(sigma->0) = -445.09848138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1016375E-02 (-0.3883882E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1974202 magnetization
Broyden mixing:
rms(total) = 0.43594E-02 rms(broyden)= 0.43410E-02
rms(prec ) = 0.58622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.8503 2.3588 2.3588 1.0810 1.0810 0.8807 0.8807 0.8527 0.8527 0.7181
0.7181 0.3106 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38278.00981026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66146635
PAW double counting = 34585.80335694 -33916.19498816
entropy T*S EENTRO = -0.04724805
eigenvalues EBANDS = -2589.58439043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11584474 eV
energy without entropy = -445.06859669 energy(sigma->0) = -445.10009539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1854836E-02 (-0.6049871E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1956061 magnetization
Broyden mixing:
rms(total) = 0.34850E-02 rms(broyden)= 0.34754E-02
rms(prec ) = 0.43557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
3.2272 2.5160 2.5160 1.0643 1.0643 0.3106 0.8674 0.8674 0.9701 0.9701
0.7485 0.7485 0.7199 0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.92542193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66993830
PAW double counting = 34592.46117137 -33922.85526586
entropy T*S EENTRO = -0.04701005
eigenvalues EBANDS = -2589.67688027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11769958 eV
energy without entropy = -445.07068952 energy(sigma->0) = -445.10202956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1147379E-02 (-0.2502982E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1959341 magnetization
Broyden mixing:
rms(total) = 0.33956E-02 rms(broyden)= 0.33893E-02
rms(prec ) = 0.39784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
3.8545 2.4660 2.3419 1.5660 1.0321 1.0321 0.9749 0.8841 0.8841 0.8273
0.8273 0.3106 0.6649 0.6649 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.73889982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66656127
PAW double counting = 34586.09042465 -33916.48296844
entropy T*S EENTRO = -0.04664438
eigenvalues EBANDS = -2589.86308909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11884696 eV
energy without entropy = -445.07220257 energy(sigma->0) = -445.10329883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6774098E-03 (-0.1468720E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1973826 magnetization
Broyden mixing:
rms(total) = 0.13942E-02 rms(broyden)= 0.13784E-02
rms(prec ) = 0.16999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
5.5649 2.6239 2.5492 1.9516 0.9871 0.9871 1.0630 1.0630 0.8975 0.8975
0.3106 0.8109 0.8109 0.6927 0.6927 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.56309101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66366100
PAW double counting = 34581.30450437 -33911.69509787
entropy T*S EENTRO = -0.04711563
eigenvalues EBANDS = -2590.03815409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11952437 eV
energy without entropy = -445.07240873 energy(sigma->0) = -445.10381915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5576916E-03 (-0.8392912E-05)
number of electron 325.9999830 magnetization
augmentation part 9.1980329 magnetization
Broyden mixing:
rms(total) = 0.28381E-02 rms(broyden)= 0.28266E-02
rms(prec ) = 0.32238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
6.3069 2.8062 2.3620 2.1774 0.9692 0.9692 1.1337 1.1337 0.3106 0.8994
0.8994 0.8344 0.8344 0.8187 0.6923 0.6923 0.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.42098240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66409157
PAW double counting = 34586.09076741 -33916.48178673
entropy T*S EENTRO = -0.04756330
eigenvalues EBANDS = -2590.18037747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12008206 eV
energy without entropy = -445.07251876 energy(sigma->0) = -445.10422762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1147728E-03 (-0.1304029E-05)
number of electron 325.9999830 magnetization
augmentation part 9.1976321 magnetization
Broyden mixing:
rms(total) = 0.19271E-02 rms(broyden)= 0.19265E-02
rms(prec ) = 0.21954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
6.6965 2.9328 2.4102 2.4102 1.2668 1.2668 0.9815 0.9815 0.3106 0.8799
0.8799 0.8302 0.8302 0.8171 0.8171 0.6884 0.6884 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.34269336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66279519
PAW double counting = 34586.13925612 -33916.53043499
entropy T*S EENTRO = -0.04738562
eigenvalues EBANDS = -2590.25750303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12019683 eV
energy without entropy = -445.07281121 energy(sigma->0) = -445.10440162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8552407E-04 (-0.8415056E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1968927 magnetization
Broyden mixing:
rms(total) = 0.63544E-03 rms(broyden)= 0.59344E-03
rms(prec ) = 0.69171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
7.1919 3.0294 2.4359 2.4359 1.5146 0.9623 0.9623 1.1456 1.1456 0.3106
0.8972 0.8972 0.8252 0.8252 0.8141 0.8141 0.6996 0.6996 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.26307984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66159015
PAW double counting = 34586.46323893 -33916.85441522
entropy T*S EENTRO = -0.04692962
eigenvalues EBANDS = -2590.33645563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12028235 eV
energy without entropy = -445.07335273 energy(sigma->0) = -445.10463915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5039541E-04 (-0.3412583E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1968677 magnetization
Broyden mixing:
rms(total) = 0.55262E-03 rms(broyden)= 0.55166E-03
rms(prec ) = 0.62184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.4200 2.9713 2.4313 2.4313 2.2459 1.1563 1.1563 0.9952 0.9952 0.3106
1.0469 0.8804 0.8804 0.8139 0.8139 0.8398 0.8398 0.6935 0.6935 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.21144500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66124105
PAW double counting = 34586.40952906 -33916.80073252
entropy T*S EENTRO = -0.04694882
eigenvalues EBANDS = -2590.38774538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12033275 eV
energy without entropy = -445.07338393 energy(sigma->0) = -445.10468314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2449683E-04 (-0.1228294E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1968815 magnetization
Broyden mixing:
rms(total) = 0.44973E-03 rms(broyden)= 0.44969E-03
rms(prec ) = 0.51510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
7.6328 3.6042 2.4342 2.4342 2.3861 1.3576 1.1742 1.1742 0.9807 0.9807
0.3106 1.0342 0.8835 0.8835 0.8224 0.8224 0.8191 0.8191 0.6957 0.6957
0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.16926370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66078602
PAW double counting = 34586.08811998 -33916.47912508
entropy T*S EENTRO = -0.04695161
eigenvalues EBANDS = -2590.42969171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12035725 eV
energy without entropy = -445.07340563 energy(sigma->0) = -445.10470671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2344316E-04 (-0.2778747E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1971763 magnetization
Broyden mixing:
rms(total) = 0.40912E-03 rms(broyden)= 0.40244E-03
rms(prec ) = 0.45690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
7.7450 3.6682 2.6105 2.3560 2.3560 1.1981 1.1981 1.3989 0.9824 0.9824
1.2191 0.3106 0.8868 0.8868 0.8258 0.8258 0.8132 0.8132 0.8141 0.6970
0.6970 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.11520133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65990057
PAW double counting = 34585.83893513 -33916.22974811
entropy T*S EENTRO = -0.04710646
eigenvalues EBANDS = -2590.48292935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12038069 eV
energy without entropy = -445.07327423 energy(sigma->0) = -445.10467854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4430800E-05 (-0.5455276E-07)
number of electron 325.9999830 magnetization
augmentation part 9.1971763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23580.37389466
-Hartree energ DENC = -38277.10230826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65999224
PAW double counting = 34585.79562069 -33916.18652237
entropy T*S EENTRO = -0.04704481
eigenvalues EBANDS = -2590.49589147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12038512 eV
energy without entropy = -445.07334031 energy(sigma->0) = -445.10470352
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7322 2 -89.7580 3 -89.7309 4 -89.7379 5 -89.8850
6 -89.8821 7 -89.6015 8 -90.0831 9 -89.6194 10 -90.0758
11 -90.7229 12 -89.7087 13 -89.7435 14 -89.7292 15 -89.8134
16 -89.8563 17 -89.8967 18 -89.7132 19 -90.0691 20 -89.7488
21 -90.0823 22 -89.7318 23 -89.7894 24 -89.7333 25 -89.7287
26 -89.9724 27 -89.8722 28 -89.5837 29 -90.0892 30 -89.6111
31 -90.0781 32 -89.7198 33 -89.7488 34 -89.7162 35 -89.7854
36 -89.8327 37 -90.0181 38 -89.7591 39 -90.0693 40 -89.7619
41 -90.0796 42 -90.6158 43 -76.4258 44 -76.6660 45 -76.8716
46 -76.8695 47 -76.6016 48 -76.4499 49 -76.8693 50 -76.8740
51 -76.4534 52 -76.6352 53 -76.8625 54 -76.8684 55 -76.6789
56 -76.6052 57 -76.8700 58 -76.8646 59 -39.8891 60 -40.1783
61 -40.2078 62 -39.7927 63 -40.2564 64 -40.2043 65 -40.1836
66 -40.1874 67 -39.7967 68 -40.1898 69 -40.2044 70 -39.8894
71 -40.2065 72 -40.1759 73 -37.9579 74 -69.1198 75 -80.8178
76 -80.3503 77 -80.6314 78 -80.5668 79 -78.0544 80 -79.6700
E-fermi : -0.7543 XC(G=0): -5.5319 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.2036 -0.00000
201 3.2650 -0.00000
202 3.2863 -0.00000
203 3.3079 -0.00000
204 3.3255 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1497 2.00000
2 -24.8423 2.00000
3 -24.6335 2.00000
4 -24.2474 2.00000
5 -22.9617 2.00000
6 -22.3283 2.00000
7 -21.4527 2.00000
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9 -21.4189 2.00000
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11 -21.3175 2.00000
12 -21.2722 2.00000
13 -20.7626 2.00000
14 -20.7598 2.00000
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19 -20.6238 2.00000
20 -20.5036 2.00000
21 -20.4763 2.00000
22 -20.4289 2.00000
23 -15.6765 2.00000
24 -11.7260 2.00000
25 -11.7137 2.00000
26 -11.0984 2.00000
27 -11.0925 2.00000
28 -10.8856 2.00000
29 -10.8405 2.00000
30 -10.7190 2.00000
31 -10.7069 2.00000
32 -10.6622 2.00000
33 -10.5693 2.00000
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35 -10.4276 2.00000
36 -10.2640 2.00000
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39 -10.1715 2.00000
40 -9.6922 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6333 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29738.13665-35435.45012 29277.62144 120.32185 30.57860 61.17471
Hartree 34160.84296-29095.22126 33211.40576 48.31503 30.73612 41.40429
E(xc) -1327.95090 -1329.42072 -1327.22311 0.33355 -0.08480 -0.07577
Local -68161.24238 60263.11878-66707.33821 -165.67998 -66.83532 -107.61625
n-local 892.55334 906.00246 909.53040 -0.36363 0.13129 2.76554
augment -22.80532 -20.03361 -24.76024 -0.52601 0.11882 1.16791
Kinetic 4568.16195 4547.72718 4498.12709 -4.39338 4.32075 0.73741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7470493 -18.7206234 -18.0802092 -1.9925734 -1.0345376 -0.4421681
in kB -5.9013705 -14.2605696 -13.7727294 -1.5178572 -0.7880665 -0.3368247
external PRESSURE = -11.3115565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.305E+02 0.466E+02 -.110E+03 -.351E+02 -.528E+01 0.834E+00 0.466E+01 -.821E-04 0.193E-03 0.602E-04
0.429E+01 -.566E+02 -.922E-01 -.410E+01 0.500E+02 -.463E+00 -.236E+00 0.691E+01 0.747E+00 -.453E-04 0.142E-03 0.367E-04
0.553E+02 -.541E+03 -.929E+02 -.615E+02 0.554E+03 0.971E+02 0.611E+01 -.119E+02 -.407E+01 -.507E-03 -.547E-03 0.528E-03
-.209E+03 -.796E+03 -.780E+02 0.253E+03 0.812E+03 0.697E+02 -.442E+02 -.162E+02 0.833E+01 0.667E-03 -.108E-02 0.325E-03
0.862E+02 -.798E+03 0.349E+03 -.964E+02 0.810E+03 -.394E+03 0.101E+02 -.115E+02 0.446E+02 -.532E-03 -.118E-02 -.260E-03
0.474E+02 -.799E+03 -.330E+03 -.606E+02 0.815E+03 0.373E+03 0.133E+02 -.169E+02 -.431E+02 0.294E-03 -.119E-02 0.430E-03
0.181E+03 -.750E+03 -.109E+02 -.211E+03 0.760E+03 0.223E+02 0.308E+02 -.952E+01 -.118E+02 -.723E-03 -.115E-02 -.251E-03
0.259E+02 -.840E+03 -.442E+02 -.275E+02 0.887E+03 0.493E+02 0.153E+01 -.472E+02 -.511E+01 -.101E-03 0.366E-03 0.366E-04
-.213E+03 -.803E+03 0.260E+03 0.231E+03 0.812E+03 -.268E+03 -.184E+02 -.100E+02 0.765E+01 0.612E-03 -.638E-03 -.146E-02
-----------------------------------------------------------------------------------------------
-.810E+02 0.530E+02 0.378E+02 -.114E-12 0.227E-12 -.227E-12 0.811E+02 -.530E+02 -.377E+02 -.183E-02 -.195E-01 -.850E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50663 7.79156 0.67997 -0.000140 0.001511 0.009059
6.51096 9.75626 4.81795 0.001372 -0.000283 -0.012552
0.75869 7.78478 2.08768 0.000940 -0.000186 -0.004859
0.75821 9.71205 3.44061 0.007150 0.002092 0.016882
6.57690 13.72920 4.74466 -0.077356 -0.227464 -0.131254
0.79091 13.61742 3.32012 0.088879 0.054708 0.132626
6.49507 11.62338 0.71740 0.074334 -0.028155 -0.011131
6.47874 5.81824 4.79185 0.000041 -0.003551 -0.012167
0.76150 11.61481 2.08372 0.026268 0.006615 0.038301
0.72982 5.79932 3.40076 0.001554 -0.000747 0.011457
2.58522 16.75424 5.63239 0.108538 -0.065274 0.082979
6.51044 7.79979 6.12158 -0.002714 0.003247 0.011501
6.50887 9.73472 10.17949 0.002536 -0.027462 -0.022584
0.76080 7.82529 7.52470 0.004482 -0.005656 -0.017304
0.76670 9.80944 8.80884 0.002683 0.020104 0.033763
6.51549 13.60350 10.29209 0.092616 -0.019847 -0.032661
0.77200 13.74602 8.92383 -0.005932 -0.759006 0.229850
6.52011 11.75694 6.07742 0.008709 -0.012186 0.022508
6.47904 5.79933 10.21538 -0.002800 -0.001499 -0.009761
0.76717 11.78878 7.48849 0.008892 0.225791 0.108762
0.73257 5.82693 8.83110 0.000396 -0.010609 0.016055
2.67522 7.79124 0.68104 0.001149 0.004087 0.007280
2.67949 9.74844 4.80719 -0.002970 0.091683 0.003516
4.59143 7.79612 2.08744 -0.000933 -0.012389 -0.004354
4.59994 9.72065 3.44613 -0.007943 -0.026168 0.016434
2.70979 13.72150 4.70968 0.119368 -0.015769 -0.071549
4.65131 13.67294 3.36111 -0.052808 0.007040 0.087379
2.70365 11.62264 0.73645 -0.038896 -0.036050 -0.011151
2.64564 5.81143 4.78989 0.000282 0.004873 -0.014319
4.61075 11.65262 2.13724 0.003691 -0.032137 -0.056394
4.56266 5.80875 3.40218 0.000720 0.000752 0.005899
2.67285 7.79396 6.11996 0.005291 0.028297 0.007835
2.68579 9.73748 10.18589 -0.001051 -0.003742 -0.021703
4.59132 7.81029 7.51570 -0.000514 -0.002938 0.001263
4.59697 9.78791 8.80088 -0.001747 -0.012653 0.030473
2.69052 13.59863 10.31203 -0.102878 -0.060990 -0.002221
4.59461 13.67153 8.92776 -0.034966 0.100831 -0.119225
2.68905 11.74734 6.08956 -0.020258 0.223938 -0.039043
2.64815 5.79912 10.21668 0.000867 -0.002923 -0.009910
4.60702 11.77000 7.49571 -0.017430 -0.039302 -0.003674
4.56311 5.81768 8.82940 -0.000572 -0.002047 0.009993
4.60473 16.71802 8.07191 -0.193742 -0.128502 -0.005774
2.76789 15.11741 5.57522 0.005235 -0.338347 0.093932
0.86046 14.93113 2.27763 -0.013128 0.019421 -0.047320
2.56308 4.50838 5.85894 -0.002871 0.008350 -0.002158
0.64477 4.48888 2.34052 -0.001702 0.001334 0.004206
2.78671 14.91937 0.50234 0.040731 0.029069 0.047251
0.94220 15.26551 8.41697 0.264513 0.469906 -0.162037
2.56199 4.49315 0.44499 -0.001940 0.004785 -0.006008
0.64756 4.54314 7.73908 -0.002696 0.004324 0.004994
6.60500 15.00369 5.78642 0.245759 0.250064 0.099469
4.70534 14.97099 2.30007 0.060675 -0.003655 -0.070384
6.39284 4.51732 5.86314 -0.003591 -0.002101 -0.003867
4.47956 4.49985 2.33990 -0.003645 0.001848 0.003380
6.60522 14.93599 0.47262 -0.014506 0.030418 0.039832
4.56422 15.07655 8.06182 0.140896 0.164121 0.128593
6.39429 4.49344 0.44363 -0.001093 0.005635 -0.007355
4.47781 4.52936 7.74312 -0.002001 -0.002923 0.002910
0.09799 15.03812 1.62584 -0.023911 -0.005217 -0.014441
7.15278 4.43611 6.51572 0.006701 -0.003101 0.005162
1.40344 4.40074 1.68895 0.005568 -0.003255 -0.006835
2.01738 15.03711 1.14761 0.009903 0.017655 0.003139
0.57806 15.81361 7.69887 -0.090229 0.047539 -0.111413
7.15269 4.40444 1.09565 0.004481 -0.004208 0.003664
1.41008 4.45033 7.09103 0.004979 -0.003720 -0.006501
7.26311 15.73487 5.70599 -0.231547 -0.044285 -0.068071
3.94285 15.05588 1.64016 -0.026459 0.006663 0.046789
3.32195 4.42403 6.51189 0.009162 0.000222 0.004836
5.23772 4.41001 1.68784 0.005389 -0.000956 -0.005139
5.85031 15.04316 1.13266 -0.061771 0.054707 0.045139
3.32079 4.40670 1.09673 0.003839 -0.003459 0.004719
5.23897 4.44313 7.09242 0.006807 -0.006325 -0.006713
3.36542 19.00630 7.06416 -0.039741 0.378502 0.190671
3.44168 17.36253 6.99414 -0.104003 0.406975 0.087144
6.10448 17.20062 7.80037 -0.312257 -0.080852 0.023481
2.22059 17.13955 4.12033 -0.033029 0.418223 0.072199
4.18650 17.23652 9.52415 0.149412 -0.108709 -0.021263
0.99340 16.89872 6.24108 0.749984 -0.103127 -0.392385
3.33163 19.97878 7.16763 -0.013243 -0.129279 -0.055414
4.40951 17.54083 5.29124 -0.725777 -0.714273 -0.194432
-----------------------------------------------------------------------------------
total drift: 0.064777 -0.012499 0.095716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1203851198 eV
energy without entropy= -445.0733403083 energy(sigma->0) = -445.10470352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.925 0.168 1.797
6 0.710 0.925 0.153 1.788
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.602 0.886 0.444 1.932
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.926 0.153 1.792
17 0.705 0.921 0.185 1.811
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.911 0.169 1.783
27 0.711 0.919 0.153 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.926 0.154 1.792
37 0.705 0.916 0.166 1.788
38 0.725 0.913 0.055 1.693
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.624 0.946 0.481 2.050
43 1.236 2.972 0.005 4.213
44 1.247 2.937 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.239 2.971 0.009 4.218
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.022 2.041 0.007 3.070
75 1.475 3.746 0.006 5.227
76 1.475 3.750 0.006 5.230
77 1.475 3.746 0.006 5.226
78 1.471 3.740 0.004 5.214
79 1.471 3.744 0.007 5.221
80 1.492 3.626 0.002 5.121
--------------------------------------------------
tot 61.81 110.30 5.00 177.11
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 790.315
User time (sec): 788.619
System time (sec): 1.696
Elapsed time (sec): 790.311
Maximum memory used (kb): 1571372.
Average memory used (kb): N/A
Minor page faults: 161750
Major page faults: 0
Voluntary context switches: 8207