./iterations/neb0_image08_iter56_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 20:43:59
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 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.516- 76 1.62 80 1.69 43 1.69 78 1.75 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.609 0.540 0.308- 52 1.67 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 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 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.589 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.362 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 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 0.047- 62 1.01 36 1.67
48 0.124 0.604 0.778- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.596 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.623 0.523- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 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 0.434 0.753 0.660- 79 0.97
74 0.437 0.689 0.653- 42 1.70 11 1.75
75 0.784 0.680 0.717- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.141 0.663 0.575- 11 1.75
79 0.436 0.792 0.658- 73 0.97
80 0.557 0.675 0.466- 11 1.69
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)
0.849410600 0.307635560 0.062830070
0.849904780 0.385159090 0.444523560
0.099407490 0.307426360 0.192842180
0.099730440 0.383453020 0.318080800
0.859282960 0.541888010 0.438611030
0.105187180 0.538321270 0.306569440
0.850568590 0.458633730 0.065954860
0.845566760 0.229740550 0.442246990
0.100458320 0.458881350 0.194239570
0.095437100 0.228990390 0.313758240
0.353221570 0.661893690 0.515764250
0.849708650 0.307976500 0.564958750
0.850028820 0.384196280 0.938736270
0.099778580 0.309210030 0.694228120
0.100420830 0.387792680 0.812328030
0.850833820 0.537347070 0.951062100
0.101942080 0.542954650 0.822904340
0.850888470 0.464102140 0.561531920
0.845611730 0.229003560 0.942654220
0.100584670 0.466770320 0.691742620
0.095815730 0.230159500 0.814845220
0.349184370 0.307642500 0.062770590
0.349396290 0.386143990 0.444841990
0.599157600 0.307787480 0.192790000
0.599695730 0.383790390 0.318539230
0.357074600 0.542277690 0.434203400
0.609494440 0.539549980 0.308226960
0.352015510 0.458431220 0.067883790
0.345416650 0.229777570 0.442082370
0.602899140 0.459601220 0.195610280
0.595525600 0.229334540 0.313867310
0.349086810 0.308391340 0.564198620
0.350119050 0.384301400 0.939509390
0.599078830 0.308439810 0.693581490
0.599684140 0.386501080 0.812426270
0.351613830 0.536673500 0.953117950
0.599387940 0.540659990 0.821488470
0.350432180 0.465313530 0.561127610
0.345778930 0.228993470 0.942781260
0.600212940 0.464802110 0.691530500
0.595562940 0.229713850 0.814613420
0.589092130 0.661805110 0.748110550
0.362297720 0.595127510 0.518309540
0.112151950 0.589513660 0.208955500
0.334667020 0.178314580 0.540640680
0.084319750 0.177282470 0.215952800
0.364206830 0.588866660 0.047125940
0.123512450 0.603552380 0.778172810
0.334480630 0.177476210 0.041084460
0.084629190 0.179515860 0.714061680
0.869406620 0.591420430 0.535804600
0.615928350 0.590954730 0.211090270
0.834387610 0.178344920 0.540931730
0.584661200 0.177700210 0.215832890
0.860937260 0.589745670 0.044734090
0.596025290 0.596343970 0.746088290
0.834558760 0.177467210 0.040907780
0.584564250 0.178858380 0.714457430
0.011667730 0.593762750 0.149513210
0.933548460 0.175115160 0.601174640
0.183292770 0.173723310 0.155795850
0.263548240 0.594154640 0.106249020
0.090952330 0.624042180 0.703804390
0.933547490 0.173857600 0.101040440
0.184147070 0.175741110 0.654267470
0.943965840 0.622918160 0.523037300
0.513976230 0.595011140 0.152685300
0.433782990 0.174734440 0.600767390
0.683665280 0.174121200 0.155698400
0.761546250 0.594661620 0.105328610
0.433492900 0.173970410 0.101234830
0.683874960 0.175347840 0.654401650
0.433951360 0.753333810 0.660078150
0.436540050 0.688527990 0.652959940
0.783977190 0.679864830 0.717336860
0.275424980 0.681129460 0.384141650
0.552298330 0.678406600 0.888103990
0.140683040 0.663194950 0.574656690
0.436225860 0.791568630 0.658496630
0.557499710 0.675294100 0.465614420
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)
0.84941060 0.30763556 0.06283007
0.84990478 0.38515909 0.44452356
0.09940749 0.30742636 0.19284218
0.09973044 0.38345302 0.31808080
0.85928296 0.54188801 0.43861103
0.10518718 0.53832127 0.30656944
0.85056859 0.45863373 0.06595486
0.84556676 0.22974055 0.44224699
0.10045832 0.45888135 0.19423957
0.09543710 0.22899039 0.31375824
0.35322157 0.66189369 0.51576425
0.84970865 0.30797650 0.56495875
0.85002882 0.38419628 0.93873627
0.09977858 0.30921003 0.69422812
0.10042083 0.38779268 0.81232803
0.85083382 0.53734707 0.95106210
0.10194208 0.54295465 0.82290434
0.85088847 0.46410214 0.56153192
0.84561173 0.22900356 0.94265422
0.10058467 0.46677032 0.69174262
0.09581573 0.23015950 0.81484522
0.34918437 0.30764250 0.06277059
0.34939629 0.38614399 0.44484199
0.59915760 0.30778748 0.19279000
0.59969573 0.38379039 0.31853923
0.35707460 0.54227769 0.43420340
0.60949444 0.53954998 0.30822696
0.35201551 0.45843122 0.06788379
0.34541665 0.22977757 0.44208237
0.60289914 0.45960122 0.19561028
0.59552560 0.22933454 0.31386731
0.34908681 0.30839134 0.56419862
0.35011905 0.38430140 0.93950939
0.59907883 0.30843981 0.69358149
0.59968414 0.38650108 0.81242627
0.35161383 0.53667350 0.95311795
0.59938794 0.54065999 0.82148847
0.35043218 0.46531353 0.56112761
0.34577893 0.22899347 0.94278126
0.60021294 0.46480211 0.69153050
0.59556294 0.22971385 0.81461342
0.58909213 0.66180511 0.74811055
0.36229772 0.59512751 0.51830954
0.11215195 0.58951366 0.20895550
0.33466702 0.17831458 0.54064068
0.08431975 0.17728247 0.21595280
0.36420683 0.58886666 0.04712594
0.12351245 0.60355238 0.77817281
0.33448063 0.17747621 0.04108446
0.08462919 0.17951586 0.71406168
0.86940662 0.59142043 0.53580460
0.61592835 0.59095473 0.21109027
0.83438761 0.17834492 0.54093173
0.58466120 0.17770021 0.21583289
0.86093726 0.58974567 0.04473409
0.59602529 0.59634397 0.74608829
0.83455876 0.17746721 0.04090778
0.58456425 0.17885838 0.71445743
0.01166773 0.59376275 0.14951321
0.93354846 0.17511516 0.60117464
0.18329277 0.17372331 0.15579585
0.26354824 0.59415464 0.10624902
0.09095233 0.62404218 0.70380439
0.93354749 0.17385760 0.10104044
0.18414707 0.17574111 0.65426747
0.94396584 0.62291816 0.52303730
0.51397623 0.59501114 0.15268530
0.43378299 0.17473444 0.60076739
0.68366528 0.17412120 0.15569840
0.76154625 0.59466162 0.10532861
0.43349290 0.17397041 0.10123483
0.68387496 0.17534784 0.65440165
0.43395136 0.75333381 0.66007815
0.43654005 0.68852799 0.65295994
0.78397719 0.67986483 0.71733686
0.27542498 0.68112946 0.38414165
0.55229833 0.67840660 0.88810399
0.14068304 0.66319495 0.57465669
0.43622586 0.79156863 0.65849663
0.55749971 0.67529410 0.46561442
position of ions in cartesian coordinates (Angst):
6.50911837 7.79123972 0.68090580
6.51290532 9.75461615 4.81741740
0.76176954 7.78594148 2.08988084
0.76424433 9.71140788 3.44712433
6.58477125 13.72396412 4.75334177
0.80605988 13.63363215 3.32237273
6.51799216 11.61544957 0.71476997
6.47966264 5.81845512 4.79274561
0.76982215 11.62172085 2.10502472
0.73134404 5.79945642 3.40027962
2.70677221 16.76325197 5.58947128
6.51140236 7.79987443 6.12260486
6.51385585 9.73023183 10.17332903
0.76461324 7.83111506 7.52353064
0.76953486 9.82131497 8.80341007
6.52002465 13.60895936 10.30690725
0.78119235 13.75097806 8.91802829
6.52044343 11.75394362 6.08546742
6.48000725 5.79978996 10.21578887
0.77079038 11.82151848 7.49659463
0.73424552 5.82906553 8.83068951
2.67583475 7.79141548 0.68026120
2.67745871 9.77955992 4.82086830
4.59140460 7.79508728 2.08931536
4.59552835 9.71995218 3.45209246
2.73629837 13.73383323 4.70557514
4.67061684 13.66475070 3.34033570
2.69753005 11.61032076 0.73567428
2.64696233 5.81939269 4.79096159
4.62007640 11.63995242 2.11987946
4.56357223 5.80817243 3.40146164
2.67508713 7.81038076 6.11436714
2.68299729 9.73289412 10.18170753
4.59080098 7.81160832 7.51652294
4.59543953 9.78860365 8.80447472
2.69445194 13.59190040 10.32918703
4.59316972 13.69286304 8.90268414
2.68539684 11.78462352 6.08108580
2.64973852 5.79953442 10.21716564
4.59949178 11.77167120 7.49429583
4.56385837 5.81777891 8.82817743
4.51427190 16.76100858 8.10746854
2.77632366 15.07231834 5.61705525
0.85943161 14.93014086 2.26450508
2.56458684 4.51603072 5.85906362
0.64615068 4.48989129 2.34033664
2.79095336 14.91375480 0.51071606
0.94648826 15.28568829 8.43326107
2.56315852 4.49479799 0.44524297
0.64852195 4.54645457 7.73847208
6.66234987 14.97843209 5.80665376
4.71992054 14.96663768 2.28764014
6.39399569 4.51679911 5.86221780
4.48031724 4.50047106 2.33903715
6.59744832 14.93601679 0.48479496
4.56740140 15.10312665 8.08555278
6.39530723 4.49457005 0.44332825
4.47957430 4.52980310 7.74276093
0.08941098 15.03775416 1.62031353
7.15387520 4.43500157 6.51508588
1.40459083 4.39975129 1.68840013
2.01959652 15.04767924 1.15144825
0.69697680 15.80461706 7.62731116
7.15386777 4.40315235 1.09500152
1.41113741 4.45085450 7.09046668
7.23370463 15.77614990 5.66829121
3.93865125 15.06937113 1.65469029
3.32412243 4.42535937 6.51067240
5.23899541 4.40982834 1.68734404
5.83580507 15.06051912 1.14147353
3.32189944 4.40600940 1.09710817
5.24060221 4.44089447 7.09192083
3.32541267 19.07908274 7.15343853
3.34525006 17.43779758 7.07629664
6.00769560 17.21839266 7.77396606
2.11060916 17.25042093 4.16304294
4.23231733 17.18146123 9.62461385
1.07806820 16.79620794 6.22770396
3.34284239 20.04742544 7.13629919
4.27217603 17.10263344 5.04598453
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2347
Maximum index for augmentation-charges 4217 (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) : 0.2102865E+04 (-0.1160342E+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 = 23810.33672646
-Hartree energ DENC = -37985.04952855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13410573
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00965007
eigenvalues EBANDS = -532.65336815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.86493844 eV
energy without entropy = 2102.85528837 energy(sigma->0) = 2102.86172175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244961E+04 (-0.2154560E+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 = 23810.33672646
-Hartree energ DENC = -37985.04952855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13410573
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01814225
eigenvalues EBANDS = -2777.62244540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09564663 eV
energy without entropy = -142.11378887 energy(sigma->0) = -142.10169404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240730E+03 (-0.3207863E+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 = 23810.33672646
-Hartree energ DENC = -37985.04952855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13410573
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02263530
eigenvalues EBANDS = -3101.65470633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.16868510 eV
energy without entropy = -466.14604980 energy(sigma->0) = -466.16114000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1276348E+02 (-0.1271200E+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 = 23810.33672646
-Hartree energ DENC = -37985.04952855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13410573
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02547577
eigenvalues EBANDS = -3114.41534806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93216730 eV
energy without entropy = -478.90669154 energy(sigma->0) = -478.92367538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4689026E+00 (-0.4686729E+00)
number of electron 326.0000122 magnetization
augmentation part 12.2164773 magnetization
Broyden mixing:
rms(total) = 0.42733E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -37985.04952855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13410573
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02556247
eigenvalues EBANDS = -3114.88416395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.40106989 eV
energy without entropy = -479.37550742 energy(sigma->0) = -479.39254907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3178875E+02 (-0.1437876E+02)
number of electron 326.0000111 magnetization
augmentation part 9.4466776 magnetization
Broyden mixing:
rms(total) = 0.27095E+01 rms(broyden)= 0.27076E+01
rms(prec ) = 0.27685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38391.48076870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44912851
PAW double counting = 19898.27984042 -19229.33352653
entropy T*S EENTRO = 0.01458488
eigenvalues EBANDS = -2696.76017870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61231946 eV
energy without entropy = -447.62690434 energy(sigma->0) = -447.61718109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7696564E+00 (-0.5891950E+01)
number of electron 326.0000107 magnetization
augmentation part 9.1208428 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13657E+01
rms(prec ) = 0.14369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
1.1989 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38444.67060160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48479747
PAW double counting = 26857.34273811 -26188.44012073
entropy T*S EENTRO = -0.01475768
eigenvalues EBANDS = -2648.30263209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.38197584 eV
energy without entropy = -448.36721817 energy(sigma->0) = -448.37705662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1478083E+01 (-0.8587423E+00)
number of electron 326.0000112 magnetization
augmentation part 9.0186522 magnetization
Broyden mixing:
rms(total) = 0.99923E+00 rms(broyden)= 0.99678E+00
rms(prec ) = 0.10785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
1.2803 1.2803 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38451.96441647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07000605
PAW double counting = 30819.78664523 -30150.49896059
entropy T*S EENTRO = 0.00454429
eigenvalues EBANDS = -2642.52031250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.90389333 eV
energy without entropy = -446.90843762 energy(sigma->0) = -446.90540809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4352725E+00 (-0.1409133E+01)
number of electron 326.0000111 magnetization
augmentation part 9.4223226 magnetization
Broyden mixing:
rms(total) = 0.55490E+00 rms(broyden)= 0.55069E+00
rms(prec ) = 0.64200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.2129 0.9625 0.9625 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38468.11742019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35246938
PAW double counting = 32855.18599527 -32185.70469307
entropy T*S EENTRO = -0.01364782
eigenvalues EBANDS = -2627.38992508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46862085 eV
energy without entropy = -446.45497303 energy(sigma->0) = -446.46407157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.4167194E+00 (-0.8535847E-01)
number of electron 326.0000113 magnetization
augmentation part 9.1097622 magnetization
Broyden mixing:
rms(total) = 0.57365E+00 rms(broyden)= 0.56977E+00
rms(prec ) = 0.64699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
2.2754 1.0459 1.0459 0.6983 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38498.46327869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40490009
PAW double counting = 34950.59185130 -34281.34399090
entropy T*S EENTRO = -0.00849642
eigenvalues EBANDS = -2599.45148755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05190149 eV
energy without entropy = -446.04340507 energy(sigma->0) = -446.04906935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2239358E+00 (-0.3513582E+00)
number of electron 326.0000110 magnetization
augmentation part 9.3135125 magnetization
Broyden mixing:
rms(total) = 0.35719E+00 rms(broyden)= 0.35255E+00
rms(prec ) = 0.41184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.3112 1.3035 0.9514 0.9514 0.5366 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38503.97054204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71717649
PAW double counting = 35001.54739915 -34332.21132226
entropy T*S EENTRO = -0.04223543
eigenvalues EBANDS = -2594.08704233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82796574 eV
energy without entropy = -445.78573031 energy(sigma->0) = -445.81388726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3039433E-01 (-0.1364635E+00)
number of electron 326.0000111 magnetization
augmentation part 9.1516726 magnetization
Broyden mixing:
rms(total) = 0.24603E+00 rms(broyden)= 0.24340E+00
rms(prec ) = 0.27538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
2.1850 1.7212 0.8798 0.8798 0.9612 0.5213 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38502.61280677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89901173
PAW double counting = 34986.22793067 -34316.86511682
entropy T*S EENTRO = -0.04658103
eigenvalues EBANDS = -2595.61860986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79757141 eV
energy without entropy = -445.75099038 energy(sigma->0) = -445.78204440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2988880E-02 (-0.7247547E-01)
number of electron 326.0000111 magnetization
augmentation part 9.2871666 magnetization
Broyden mixing:
rms(total) = 0.23875E+00 rms(broyden)= 0.23691E+00
rms(prec ) = 0.27548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.3770 2.3770 0.8982 0.8982 0.8743 0.8743 0.4631 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38502.14373655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81027282
PAW double counting = 34810.67384459 -34141.21878612
entropy T*S EENTRO = -0.06699477
eigenvalues EBANDS = -2596.07376094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80056029 eV
energy without entropy = -445.73356553 energy(sigma->0) = -445.77822870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2890382E-01 (-0.2551606E-01)
number of electron 326.0000111 magnetization
augmentation part 9.2112819 magnetization
Broyden mixing:
rms(total) = 0.52881E-01 rms(broyden)= 0.49893E-01
rms(prec ) = 0.56856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.7090 2.4978 1.1317 0.8755 0.8755 0.8782 0.8782 0.4499 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.76573965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90050021
PAW double counting = 34699.01074925 -34029.52828154
entropy T*S EENTRO = -0.07455475
eigenvalues EBANDS = -2596.53293066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77165647 eV
energy without entropy = -445.69710172 energy(sigma->0) = -445.74680489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6205021E-02 (-0.1409475E-02)
number of electron 326.0000111 magnetization
augmentation part 9.2186864 magnetization
Broyden mixing:
rms(total) = 0.45610E-01 rms(broyden)= 0.45502E-01
rms(prec ) = 0.52086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.7685 2.4709 1.2260 0.9078 0.9078 0.8044 0.8044 0.6849 0.4594 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.61058965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93981301
PAW double counting = 34640.73804256 -33971.22837958
entropy T*S EENTRO = -0.07533416
eigenvalues EBANDS = -2596.76001434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77786149 eV
energy without entropy = -445.70252733 energy(sigma->0) = -445.75275010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1687009E-03 (-0.4022309E-03)
number of electron 326.0000111 magnetization
augmentation part 9.2255230 magnetization
Broyden mixing:
rms(total) = 0.22925E-01 rms(broyden)= 0.22893E-01
rms(prec ) = 0.26640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.9377 2.4171 1.3280 0.9909 0.9909 0.8739 0.7754 0.7754 0.2924 0.4502
0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.95693907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96583914
PAW double counting = 34638.95533691 -33969.44765251
entropy T*S EENTRO = -0.07672721
eigenvalues EBANDS = -2596.43615072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77769279 eV
energy without entropy = -445.70096558 energy(sigma->0) = -445.75211705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1566705E-02 (-0.1667965E-03)
number of electron 326.0000111 magnetization
augmentation part 9.2298871 magnetization
Broyden mixing:
rms(total) = 0.10247E-01 rms(broyden)= 0.99635E-02
rms(prec ) = 0.13062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
2.9322 2.2619 2.2619 0.9150 0.9150 0.9158 0.9158 0.7709 0.7709 0.2925
0.4536 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38502.29103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99421530
PAW double counting = 34639.18248845 -33969.67850471
entropy T*S EENTRO = -0.07846943
eigenvalues EBANDS = -2596.12655750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77925949 eV
energy without entropy = -445.70079007 energy(sigma->0) = -445.75310302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2629508E-02 (-0.4018051E-04)
number of electron 326.0000111 magnetization
augmentation part 9.2287408 magnetization
Broyden mixing:
rms(total) = 0.78186E-02 rms(broyden)= 0.78128E-02
rms(prec ) = 0.10055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
3.2673 2.4750 2.4074 0.9603 0.9603 1.0637 1.0637 0.7880 0.7880 0.8042
0.2925 0.4536 0.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38502.31088234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01020471
PAW double counting = 34647.87081722 -33978.37451845
entropy T*S EENTRO = -0.07850994
eigenvalues EBANDS = -2596.11760088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78188900 eV
energy without entropy = -445.70337906 energy(sigma->0) = -445.75571902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2453204E-02 (-0.5956891E-04)
number of electron 326.0000111 magnetization
augmentation part 9.2333885 magnetization
Broyden mixing:
rms(total) = 0.21647E-01 rms(broyden)= 0.21612E-01
rms(prec ) = 0.25237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
3.2187 2.4820 2.4820 1.1314 1.1314 0.9970 0.9970 0.7946 0.7946 0.2925
0.8632 0.4535 0.7069 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.92738237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00041312
PAW double counting = 34634.54200192 -33965.04533526
entropy T*S EENTRO = -0.07907512
eigenvalues EBANDS = -2596.49356516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78434221 eV
energy without entropy = -445.70526709 energy(sigma->0) = -445.75798383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8875184E-03 (-0.5965928E-04)
number of electron 326.0000111 magnetization
augmentation part 9.2251212 magnetization
Broyden mixing:
rms(total) = 0.12173E-01 rms(broyden)= 0.11922E-01
rms(prec ) = 0.13764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.7369 2.2651 2.2651 2.0697 0.9460 0.9460 1.0309 1.0309 0.7983 0.7983
0.2925 0.8309 0.4532 0.6420 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.74873213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00132801
PAW double counting = 34639.33829187 -33969.84283672
entropy T*S EENTRO = -0.07733981
eigenvalues EBANDS = -2596.67454161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78522973 eV
energy without entropy = -445.70788991 energy(sigma->0) = -445.75944979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1306809E-02 (-0.2889323E-04)
number of electron 326.0000111 magnetization
augmentation part 9.2269839 magnetization
Broyden mixing:
rms(total) = 0.74784E-02 rms(broyden)= 0.74773E-02
rms(prec ) = 0.84924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
4.4529 2.8250 2.2506 2.2506 1.0427 1.0427 1.0805 1.0805 0.7989 0.7989
0.2925 0.7950 0.7950 0.4532 0.6282 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.43360065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99333106
PAW double counting = 34637.24694293 -33967.74730014
entropy T*S EENTRO = -0.07757064
eigenvalues EBANDS = -2596.98693976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78653653 eV
energy without entropy = -445.70896590 energy(sigma->0) = -445.76067965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5002223E-03 (-0.1592008E-04)
number of electron 326.0000111 magnetization
augmentation part 9.2296676 magnetization
Broyden mixing:
rms(total) = 0.27388E-02 rms(broyden)= 0.26494E-02
rms(prec ) = 0.30463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
5.4636 3.0133 2.4968 1.5141 1.5141 1.1377 0.9884 0.9884 0.8947 0.8947
0.7624 0.7624 0.2925 0.4532 0.6660 0.6660 0.5702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.40438897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99564112
PAW double counting = 34641.08522314 -33971.58545128
entropy T*S EENTRO = -0.07809194
eigenvalues EBANDS = -2597.01856949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78703676 eV
energy without entropy = -445.70894481 energy(sigma->0) = -445.76100611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2166806E-03 (-0.6905360E-05)
number of electron 326.0000111 magnetization
augmentation part 9.2285824 magnetization
Broyden mixing:
rms(total) = 0.22581E-02 rms(broyden)= 0.22554E-02
rms(prec ) = 0.25057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
6.4544 3.1030 2.3668 2.1550 1.2419 1.0477 1.0477 1.0461 0.9256 0.9256
0.2925 0.7809 0.7809 0.7902 0.7902 0.4532 0.6114 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.45096214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00118002
PAW double counting = 34645.34933349 -33975.85192091
entropy T*S EENTRO = -0.07808437
eigenvalues EBANDS = -2596.97540019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78725344 eV
energy without entropy = -445.70916906 energy(sigma->0) = -445.76122531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1290174E-03 (-0.3344980E-05)
number of electron 326.0000111 magnetization
augmentation part 9.2285056 magnetization
Broyden mixing:
rms(total) = 0.12509E-02 rms(broyden)= 0.12499E-02
rms(prec ) = 0.14184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
6.7207 3.1290 2.3864 1.8361 1.8361 1.0565 1.0565 0.9654 0.9654 0.9204
0.9204 0.2925 0.7726 0.7726 0.7877 0.7877 0.4532 0.6049 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.35697023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99690991
PAW double counting = 34643.01904263 -33973.52084987
entropy T*S EENTRO = -0.07806307
eigenvalues EBANDS = -2597.06605250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78738245 eV
energy without entropy = -445.70931939 energy(sigma->0) = -445.76136143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6130799E-04 (-0.1020235E-05)
number of electron 326.0000111 magnetization
augmentation part 9.2278842 magnetization
Broyden mixing:
rms(total) = 0.14406E-02 rms(broyden)= 0.14262E-02
rms(prec ) = 0.16616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
7.1076 2.9895 2.4737 2.4737 1.4277 0.9754 0.9754 1.2994 0.2925 0.9357
0.9357 0.9945 0.9945 0.7905 0.7905 0.4532 0.7954 0.7954 0.6088 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.34222732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99752478
PAW double counting = 34642.39940781 -33972.90178096
entropy T*S EENTRO = -0.07792160
eigenvalues EBANDS = -2597.08104715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78744376 eV
energy without entropy = -445.70952216 energy(sigma->0) = -445.76146990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5946104E-04 (-0.4060183E-06)
number of electron 326.0000111 magnetization
augmentation part 9.2279695 magnetization
Broyden mixing:
rms(total) = 0.13297E-02 rms(broyden)= 0.13293E-02
rms(prec ) = 0.15344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
7.4195 3.1917 2.7153 2.4756 1.5121 1.5121 0.9894 0.9894 1.1433 0.9343
0.9343 0.9854 0.9854 0.2925 0.7731 0.7731 0.7890 0.7890 0.4532 0.6106
0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.29992690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99630854
PAW double counting = 34641.31245158 -33971.81410616
entropy T*S EENTRO = -0.07792178
eigenvalues EBANDS = -2597.12290918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78750322 eV
energy without entropy = -445.70958145 energy(sigma->0) = -445.76152930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3981199E-04 (-0.2947747E-06)
number of electron 326.0000111 magnetization
augmentation part 9.2282581 magnetization
Broyden mixing:
rms(total) = 0.52424E-03 rms(broyden)= 0.52042E-03
rms(prec ) = 0.59598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
7.6302 3.1370 3.1370 2.4977 1.8381 1.0331 1.0331 1.2431 1.2431 1.0193
1.0193 0.9202 0.9202 1.0211 0.2925 0.7780 0.7780 0.7972 0.7972 0.4532
0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.27774781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99611288
PAW double counting = 34641.59275391 -33972.09422198
entropy T*S EENTRO = -0.07796666
eigenvalues EBANDS = -2597.14507405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78754304 eV
energy without entropy = -445.70957637 energy(sigma->0) = -445.76155415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1729691E-04 (-0.1561930E-06)
number of electron 326.0000111 magnetization
augmentation part 9.2285701 magnetization
Broyden mixing:
rms(total) = 0.69903E-03 rms(broyden)= 0.69077E-03
rms(prec ) = 0.79814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
7.7095 3.6165 3.0525 2.3496 1.9229 1.4982 1.2281 1.2281 1.0488 1.0488
0.9917 0.9917 0.9123 0.9123 0.2925 0.9703 0.7767 0.7767 0.7971 0.7971
0.4532 0.6119 0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.27148761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99631055
PAW double counting = 34641.51092808 -33972.01252305
entropy T*S EENTRO = -0.07803636
eigenvalues EBANDS = -2597.15135262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78756033 eV
energy without entropy = -445.70952398 energy(sigma->0) = -445.76154821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6900831E-05 (-0.6950811E-07)
number of electron 326.0000111 magnetization
augmentation part 9.2285701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.33672646
-Hartree energ DENC = -38501.26411350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99651079
PAW double counting = 34641.80264481 -33972.30441452
entropy T*S EENTRO = -0.07800260
eigenvalues EBANDS = -2597.15879289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78756723 eV
energy without entropy = -445.70956463 energy(sigma->0) = -445.76156637
--------------------------------------------------------------------------------------------------------
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 -89.9098 2 -89.9157 3 -89.9032 4 -89.8898 5 -90.0543
6 -90.0689 7 -89.7705 8 -90.2486 9 -89.7760 10 -90.2410
11 -89.8692 12 -89.8678 13 -89.9064 14 -89.8916 15 -89.9817
16 -90.1199 17 -90.1020 18 -89.8945 19 -90.2384 20 -89.9432
21 -90.2525 22 -89.9020 23 -89.9352 24 -89.9079 25 -89.8896
26 -90.0151 27 -90.0856 28 -89.7556 29 -90.2554 30 -89.7818
31 -90.2419 32 -89.8792 33 -89.9074 34 -89.8803 35 -89.9569
36 -90.0844 37 -90.2039 38 -89.9033 39 -90.2340 40 -89.9352
41 -90.2477 42 -90.1393 43 -76.1288 44 -76.7971 45 -77.0279
46 -77.0257 47 -76.7541 48 -76.3504 49 -77.0241 50 -77.0325
51 -76.4302 52 -76.8028 53 -77.0164 54 -77.0241 55 -76.8046
56 -76.5153 57 -77.0284 58 -77.0216 59 -39.9896 60 -40.3303
61 -40.3593 62 -39.9169 63 -39.7353 64 -40.3604 65 -40.3357
66 -39.9669 67 -39.9632 68 -40.3419 69 -40.3573 70 -39.9326
71 -40.3568 72 -40.3286 73 -37.7000 74 -68.1513 75 -80.3319
76 -79.4486 77 -80.3355 78 -79.6503 79 -77.8576 80 -79.3800
E-fermi : -0.9308 XC(G=0): -5.5326 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2563 2.00000
3 -24.0865 2.00000
4 -23.3934 2.00000
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133 -3.4104 2.00000
134 -3.3236 2.00000
135 -3.2290 2.00000
136 -3.2037 2.00000
137 -3.0102 2.00000
138 -2.6644 2.00000
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140 -2.5922 2.00000
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143 -2.3782 2.00000
144 -2.3643 2.00000
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148 -2.2705 2.00000
149 -2.2394 2.00000
150 -2.1431 2.00000
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155 -2.0007 2.00000
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159 -1.6496 2.00000
160 -1.4932 2.00051
161 -1.0984 1.99832
162 -0.9788 1.39341
163 -0.9351 1.03645
164 -0.6455 -0.06153
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166 0.5824 -0.00000
167 0.5909 -0.00000
168 0.6507 -0.00000
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174 0.9287 -0.00000
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176 1.1342 -0.00000
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178 1.3144 -0.00000
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180 1.5645 -0.00000
181 1.6561 -0.00000
182 1.6712 -0.00000
183 2.0151 -0.00000
184 2.0261 -0.00000
185 2.0843 -0.00000
186 2.1654 -0.00000
187 2.2251 -0.00000
188 2.2519 -0.00000
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190 2.3852 -0.00000
191 2.4151 -0.00000
192 2.4361 -0.00000
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196 2.7525 -0.00000
197 2.7593 -0.00000
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199 2.9378 -0.00000
200 3.0447 -0.00000
201 3.1145 -0.00000
202 3.1299 -0.00000
203 3.1384 -0.00000
204 3.1687 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2553 2.00000
3 -24.0864 2.00000
4 -23.3941 2.00000
5 -23.0175 2.00000
6 -22.1660 2.00000
7 -21.6081 2.00000
8 -21.6053 2.00000
9 -21.5747 2.00000
10 -21.5723 2.00000
11 -21.4683 2.00000
12 -21.4392 2.00000
13 -20.9158 2.00000
14 -20.9137 2.00000
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16 -20.8736 2.00000
17 -20.6735 2.00000
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19 -20.6217 2.00000
20 -20.5235 2.00000
21 -20.4948 2.00000
22 -20.1149 2.00000
23 -14.9009 2.00000
24 -11.8806 2.00000
25 -11.8755 2.00000
26 -11.2407 2.00000
27 -11.2302 2.00000
28 -10.9961 2.00000
29 -10.9904 2.00000
30 -10.8751 2.00000
31 -10.8668 2.00000
32 -10.7059 2.00000
33 -10.6772 2.00000
34 -10.5577 2.00000
35 -10.5357 2.00000
36 -10.3469 2.00000
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38 -10.3156 2.00000
39 -10.2980 2.00000
40 -9.7506 2.00000
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42 -9.6221 2.00000
43 -9.6048 2.00000
44 -9.5688 2.00000
45 -9.4502 2.00000
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48 -9.3195 2.00000
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50 -8.7177 2.00000
51 -8.6870 2.00000
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142 -3.0089 2.00000
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144 -2.9226 2.00000
145 -2.6179 2.00000
146 -2.5675 2.00000
147 -2.3857 2.00000
148 -2.3834 2.00000
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150 -2.2623 2.00000
151 -2.1958 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 -24.0859 2.00000
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soft charge-density along one line, spin component 1
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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 29954.64625-35746.11075 29601.73544 114.04114 17.01053 66.37506
Hartree 34359.20306-29376.93108 33518.93036 43.24302 38.01633 52.75141
E(xc) -1328.17599 -1329.76051 -1327.50881 0.31585 -0.18230 -0.07171
Local -68571.99626 60857.42025-67343.31480 -154.53123 -64.63105 -123.17860
n-local 890.31964 907.25753 908.05844 -0.60066 0.26085 3.18905
augment -22.49870 -20.61878 -23.97604 -0.49507 0.54548 0.66655
Kinetic 4567.03004 4545.10809 4503.99065 -3.26268 8.85873 -0.99806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9153047 -19.0786055 -17.5280897 -1.2896279 -0.1214467 -1.2663032
in kB -5.2677831 -14.5332650 -13.3521484 -0.9823833 -0.0925129 -0.9646156
external PRESSURE = -11.0510655 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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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.464E+01 -.142E-04 0.183E-03 0.257E-04
-.248E+02 -.126E+03 0.288E+02 0.291E+02 0.132E+03 -.297E+02 -.438E+01 -.638E+01 0.860E+00 -.212E-04 -.329E-03 0.217E-05
0.381E+02 -.832E+02 0.297E+02 -.433E+02 0.842E+02 -.341E+02 0.521E+01 -.957E+00 0.434E+01 -.286E-04 -.281E-03 -.580E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.112E+03 0.356E+02 -.528E+01 0.871E+00 -.468E+01 -.280E-05 0.179E-03 -.173E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 -.322E-05 0.508E-04 -.135E-04
0.336E+02 -.863E+02 -.318E+02 -.385E+02 0.874E+02 0.362E+02 0.496E+01 -.109E+01 -.438E+01 0.330E-05 -.295E-03 -.440E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.155E-04 0.486E-04 0.290E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 -.644E-05 0.183E-03 0.146E-04
0.655E+01 -.517E+02 -.984E+01 -.677E+01 0.441E+02 0.996E+01 0.157E+00 0.725E+01 -.148E+00 -.342E-04 0.577E-03 0.357E-04
0.490E+02 -.578E+03 -.874E+02 -.559E+02 0.591E+03 0.881E+02 0.688E+01 -.132E+02 -.533E+00 -.215E-03 -.289E-03 -.244E-03
-.217E+03 -.809E+03 -.520E+02 0.261E+03 0.824E+03 0.418E+02 -.438E+02 -.150E+02 0.102E+02 0.186E-02 -.127E-02 0.581E-03
0.121E+03 -.834E+03 0.347E+03 -.137E+03 0.848E+03 -.386E+03 0.156E+02 -.147E+02 0.389E+02 -.721E-03 -.131E-02 -.748E-03
0.346E+02 -.801E+03 -.321E+03 -.434E+02 0.814E+03 0.365E+03 0.878E+01 -.139E+02 -.445E+02 0.628E-03 -.157E-02 0.158E-02
0.201E+03 -.735E+03 -.255E+02 -.227E+03 0.742E+03 0.343E+02 0.254E+02 -.789E+01 -.872E+01 -.196E-02 -.179E-02 -.721E-03
0.126E+02 -.822E+03 -.253E+02 -.118E+02 0.870E+03 0.243E+02 -.790E+00 -.476E+02 0.100E+01 -.104E-03 0.173E-02 0.124E-03
-.249E+03 -.760E+03 0.237E+03 0.282E+03 0.770E+03 -.250E+03 -.330E+02 -.975E+01 0.123E+02 0.996E-03 -.171E-02 -.258E-02
-----------------------------------------------------------------------------------------------
-.592E+02 0.679E+02 0.333E+02 -.114E-12 0.568E-12 0.142E-12 0.592E+02 -.679E+02 -.332E+02 0.301E-03 -.253E-01 -.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50912 7.79124 0.68091 0.001776 0.014097 0.007800
6.51291 9.75462 4.81742 -0.003958 0.012009 -0.001140
0.76177 7.78594 2.08988 0.002533 0.009868 0.000686
0.76424 9.71141 3.44712 -0.004079 0.008999 0.027261
6.58477 13.72396 4.75334 0.019046 -0.040075 -0.005035
0.80606 13.63363 3.32237 0.056773 0.009794 0.000021
6.51799 11.61545 0.71477 0.006178 0.002875 -0.008847
6.47966 5.81846 4.79275 0.002764 -0.000564 -0.007679
0.76982 11.62172 2.10502 0.006564 -0.037233 -0.029904
0.73134 5.79946 3.40028 0.000714 0.004169 0.011727
2.70677 16.76325 5.58947 -0.133644 0.086156 0.356956
6.51140 7.79987 6.12260 0.002515 0.003887 0.009041
6.51386 9.73023 10.17333 0.009256 0.002216 -0.018673
0.76461 7.83112 7.52353 0.002284 0.002920 -0.012367
0.76953 9.82131 8.80341 -0.004669 0.002787 -0.003017
6.52002 13.60896 10.30691 0.010209 0.008380 -0.004954
0.78119 13.75098 8.91803 0.014672 -0.045050 0.012214
6.52044 11.75394 6.08547 -0.002144 0.000501 -0.015671
6.48001 5.79979 10.21579 0.003559 0.002076 -0.007604
0.77079 11.82152 7.49659 -0.008847 -0.012770 0.005403
0.73425 5.82907 8.83069 0.003474 0.009549 0.002204
2.67583 7.79142 0.68026 0.003337 -0.007991 0.008263
2.67746 9.77956 4.82087 0.014600 -0.037439 -0.042957
4.59140 7.79509 2.08932 0.001738 0.014861 0.005228
4.59553 9.71995 3.45209 0.012248 0.015411 0.008108
2.73630 13.73383 4.70558 0.010284 0.022622 0.068716
4.67062 13.66475 3.34034 -0.033729 0.039140 0.022107
2.69753 11.61032 0.73567 0.016524 -0.010634 0.022524
2.64696 5.81939 4.79096 0.000173 0.006713 -0.009075
4.62008 11.63995 2.11988 0.005914 -0.010102 -0.001929
4.56357 5.80817 3.40146 0.000081 0.001812 0.005005
2.67509 7.81038 6.11437 0.002399 -0.010695 0.019210
2.68300 9.73289 10.18171 -0.001409 -0.000456 -0.015965
4.59080 7.81161 7.51652 -0.001926 0.006571 -0.006566
4.59544 9.78860 8.80447 0.009910 0.008294 0.004131
2.69445 13.59190 10.32919 0.009467 0.004996 0.028260
4.59317 13.69286 8.90268 -0.011915 0.082567 -0.027093
2.68540 11.78462 6.08109 0.006215 0.004226 0.011534
2.64974 5.79953 10.21717 0.000055 -0.006701 -0.009354
4.59949 11.77167 7.49430 0.010178 0.004754 0.008753
4.56386 5.81778 8.82818 0.000672 0.003154 0.007645
4.51427 16.76101 8.10747 -0.126110 0.008557 -0.072418
2.77632 15.07232 5.61706 -0.038302 -0.059833 -0.088753
0.85943 14.93014 2.26451 -0.000104 0.014130 0.006169
2.56459 4.51603 5.85906 -0.000179 0.018457 0.008059
0.64615 4.48989 2.34034 0.004546 -0.000581 -0.001783
2.79095 14.91375 0.51072 0.005645 -0.000337 0.013950
0.94649 15.28569 8.43326 -0.053591 0.105844 -0.159701
2.56316 4.49480 0.44524 0.001883 -0.004571 0.003336
0.64852 4.54645 7.73847 0.003335 0.004540 -0.002801
6.66235 14.97843 5.80665 0.157722 0.183427 0.018278
4.71992 14.96664 2.28764 0.020988 -0.012570 -0.006357
6.39400 4.51680 5.86222 0.003216 -0.004963 0.003257
4.48032 4.50047 2.33904 0.003166 -0.003404 -0.001089
6.59745 14.93602 0.48479 0.005868 0.014999 -0.000799
4.56740 15.10313 8.08555 -0.061804 0.035121 0.019949
6.39531 4.49457 0.44333 0.003770 -0.002813 -0.000146
4.47957 4.52980 7.74276 0.003790 -0.005364 -0.003280
0.08941 15.03775 1.62031 -0.022903 0.009624 -0.028453
7.15388 4.43500 6.51509 -0.000555 -0.003230 -0.002331
1.40459 4.39975 1.68840 0.001141 -0.001735 0.000876
2.01960 15.04768 1.15145 -0.019928 0.007358 0.010818
0.69698 15.80462 7.62731 0.206675 -0.038224 0.020930
7.15387 4.40315 1.09500 -0.000349 -0.003538 -0.001857
1.41114 4.45085 7.09047 -0.000275 0.004446 0.001943
7.23370 15.77615 5.66829 -0.129918 -0.113776 0.028545
3.93865 15.06937 1.65469 0.009137 0.008330 -0.020171
3.32412 4.42536 6.51067 0.001085 0.008757 -0.003489
5.23900 4.40983 1.68734 -0.001668 -0.004298 0.000632
5.83581 15.06052 1.14147 -0.010449 0.004367 0.015261
3.32190 4.40601 1.09711 -0.000153 -0.003498 -0.001658
5.24060 4.44089 7.09192 0.002163 -0.003653 0.000856
3.32541 19.07908 7.15344 -0.062020 -0.267640 -0.031448
3.34525 17.43780 7.07630 -0.000499 -0.116773 0.094628
6.00770 17.21839 7.77397 -0.064508 0.071956 -0.003646
2.11061 17.25042 4.16304 -0.161474 0.055451 -0.058209
4.23232 17.18146 9.62461 -0.008854 -0.026231 -0.029267
1.07807 16.79621 6.22770 0.071216 -0.157046 0.010838
3.34284 20.04743 7.13630 0.007890 0.421113 0.039909
4.27218 17.10263 5.04598 0.210614 -0.318096 -0.205546
-----------------------------------------------------------------------------------
total drift: 0.021356 0.010654 0.107450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7875672330 eV
energy without entropy= -445.7095646319 energy(sigma->0) = -445.76156637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.928 0.061 1.713
3 0.724 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.170 1.796
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.593 0.890 0.463 1.945
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.707 0.913 0.181 1.801
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.718
26 0.705 0.921 0.182 1.808
27 0.714 0.913 0.153 1.779
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.716 0.916 0.154 1.786
37 0.706 0.910 0.175 1.790
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.947 0.477 2.052
43 1.240 2.959 0.005 4.204
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.009 4.195
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.146
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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.001 0.142
74 1.016 2.047 0.006 3.070
75 1.474 3.748 0.006 5.228
76 1.473 3.752 0.005 5.231
77 1.474 3.748 0.006 5.228
78 1.471 3.741 0.003 5.214
79 1.471 3.748 0.007 5.225
80 1.479 3.719 0.004 5.202
--------------------------------------------------
tot 61.81 110.34 5.03 177.18
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 777.327
User time (sec): 775.627
System time (sec): 1.700
Elapsed time (sec): 777.386
Maximum memory used (kb): 1579876.
Average memory used (kb): N/A
Minor page faults: 164230
Major page faults: 0
Voluntary context switches: 8386