iterations/neb0_image05_iter45_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 18:18:35
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 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.67 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.327 0.655 0.516- 76 1.58 43 1.59 78 1.60 74 1.79
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.37 7 2.38
17 0.104 0.543 0.824- 48 1.65 36 2.34 16 2.37 20 2.41
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.430- 43 1.71 6 2.34 27 2.34 38 2.36
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 35 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34
37 0.596 0.539 0.824- 56 1.70 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.36 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.57 75 1.60 56 1.60 74 1.75
43 0.352 0.593 0.521- 11 1.59 26 1.71
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.138 0.601 0.759- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.97 5 1.67
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.589 0.596 0.741- 42 1.60 37 1.70
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.037 0.620 0.731- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.518- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.423 0.756 0.663- 79 0.91
74 0.481 0.685 0.616- 80 1.48 42 1.75 11 1.79
75 0.805 0.679 0.717- 42 1.60
76 0.341 0.680 0.383- 11 1.58
77 0.544 0.684 0.861- 42 1.57
78 0.135 0.671 0.562- 11 1.60
79 0.415 0.791 0.682- 73 0.91
80 0.605 0.714 0.535- 74 1.48
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)
0.848667140 0.307396770 0.063634840
0.849461460 0.385152770 0.443989400
0.098627590 0.307275760 0.192331870
0.098761520 0.383442830 0.318194910
0.855207700 0.540553880 0.436669700
0.102733600 0.537440180 0.307616520
0.849755570 0.458959640 0.064918640
0.845140560 0.229508290 0.442047920
0.099481980 0.458582360 0.191674200
0.094981030 0.228748150 0.314032650
0.326679910 0.654644870 0.516030420
0.849067230 0.307876970 0.565275040
0.849254450 0.383858600 0.938384610
0.099040090 0.308567810 0.693278840
0.099705460 0.386905230 0.813311650
0.849399200 0.538207330 0.947104930
0.104472720 0.542629320 0.823702590
0.850537060 0.463809160 0.563806900
0.845047710 0.228724960 0.942574300
0.098970540 0.465898610 0.692423630
0.095218050 0.229611800 0.815104670
0.348758160 0.307428570 0.063667240
0.348743260 0.385422290 0.443625350
0.598693210 0.307410840 0.192365250
0.599526200 0.383547360 0.318659480
0.354300040 0.537162950 0.430307840
0.607129570 0.538338850 0.308617180
0.350805350 0.458352650 0.067684370
0.345033200 0.229376710 0.441872980
0.601210460 0.459101230 0.193105710
0.595099870 0.228968790 0.314164090
0.348664080 0.307909020 0.564853800
0.349696050 0.384002030 0.938996110
0.598730370 0.308231820 0.692812060
0.599232070 0.386152000 0.813136740
0.349060300 0.536491660 0.951639470
0.595683960 0.539466040 0.824372380
0.348974210 0.463654290 0.564788710
0.345186320 0.228709100 0.942693930
0.599985240 0.464496650 0.690803890
0.595046850 0.229461960 0.814905950
0.608727980 0.659114550 0.735777810
0.352333610 0.592561580 0.521000250
0.111254350 0.590204740 0.212619800
0.334307660 0.177926530 0.540758920
0.083998870 0.176932430 0.216195950
0.363334030 0.589094410 0.046019610
0.138441290 0.600691350 0.758877870
0.334132880 0.177023310 0.040868370
0.084366800 0.178720820 0.714663410
0.851910920 0.593620750 0.528883200
0.613253940 0.590881960 0.213132220
0.834131050 0.178133280 0.541103960
0.584305280 0.177213350 0.216172130
0.860810770 0.590257940 0.044139910
0.589437150 0.596243880 0.740606720
0.834209400 0.177052460 0.040761350
0.584207760 0.178437620 0.714876470
0.012272000 0.593060820 0.151145240
0.933240520 0.175088060 0.601528270
0.182864110 0.173669040 0.155785860
0.263342390 0.593458600 0.105633070
0.036571980 0.619694550 0.730879050
0.933045840 0.173778620 0.101201020
0.183639700 0.175422590 0.654424040
0.940531840 0.620653120 0.518268140
0.513299440 0.593305930 0.152313290
0.433347660 0.174771060 0.601186580
0.683114600 0.173921860 0.155732400
0.761971630 0.593797690 0.105149120
0.432979880 0.173806070 0.101293600
0.683418250 0.175264340 0.654548560
0.422831590 0.756065610 0.662987780
0.481191150 0.685311290 0.616340260
0.805080810 0.678555920 0.717486430
0.341412990 0.679780510 0.382982780
0.543940470 0.683645360 0.861047980
0.135338930 0.671157120 0.561957490
0.414556740 0.790910880 0.681816070
0.605117000 0.713724200 0.534905550
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)
0.84866714 0.30739677 0.06363484
0.84946146 0.38515277 0.44398940
0.09862759 0.30727576 0.19233187
0.09876152 0.38344283 0.31819491
0.85520770 0.54055388 0.43666970
0.10273360 0.53744018 0.30761652
0.84975557 0.45895964 0.06491864
0.84514056 0.22950829 0.44204792
0.09948198 0.45858236 0.19167420
0.09498103 0.22874815 0.31403265
0.32667991 0.65464487 0.51603042
0.84906723 0.30787697 0.56527504
0.84925445 0.38385860 0.93838461
0.09904009 0.30856781 0.69327884
0.09970546 0.38690523 0.81331165
0.84939920 0.53820733 0.94710493
0.10447272 0.54262932 0.82370259
0.85053706 0.46380916 0.56380690
0.84504771 0.22872496 0.94257430
0.09897054 0.46589861 0.69242363
0.09521805 0.22961180 0.81510467
0.34875816 0.30742857 0.06366724
0.34874326 0.38542229 0.44362535
0.59869321 0.30741084 0.19236525
0.59952620 0.38354736 0.31865948
0.35430004 0.53716295 0.43030784
0.60712957 0.53833885 0.30861718
0.35080535 0.45835265 0.06768437
0.34503320 0.22937671 0.44187298
0.60121046 0.45910123 0.19310571
0.59509987 0.22896879 0.31416409
0.34866408 0.30790902 0.56485380
0.34969605 0.38400203 0.93899611
0.59873037 0.30823182 0.69281206
0.59923207 0.38615200 0.81313674
0.34906030 0.53649166 0.95163947
0.59568396 0.53946604 0.82437238
0.34897421 0.46365429 0.56478871
0.34518632 0.22870910 0.94269393
0.59998524 0.46449665 0.69080389
0.59504685 0.22946196 0.81490595
0.60872798 0.65911455 0.73577781
0.35233361 0.59256158 0.52100025
0.11125435 0.59020474 0.21261980
0.33430766 0.17792653 0.54075892
0.08399887 0.17693243 0.21619595
0.36333403 0.58909441 0.04601961
0.13844129 0.60069135 0.75887787
0.33413288 0.17702331 0.04086837
0.08436680 0.17872082 0.71466341
0.85191092 0.59362075 0.52888320
0.61325394 0.59088196 0.21313222
0.83413105 0.17813328 0.54110396
0.58430528 0.17721335 0.21617213
0.86081077 0.59025794 0.04413991
0.58943715 0.59624388 0.74060672
0.83420940 0.17705246 0.04076135
0.58420776 0.17843762 0.71487647
0.01227200 0.59306082 0.15114524
0.93324052 0.17508806 0.60152827
0.18286411 0.17366904 0.15578586
0.26334239 0.59345860 0.10563307
0.03657198 0.61969455 0.73087905
0.93304584 0.17377862 0.10120102
0.18363970 0.17542259 0.65442404
0.94053184 0.62065312 0.51826814
0.51329944 0.59330593 0.15231329
0.43334766 0.17477106 0.60118658
0.68311460 0.17392186 0.15573240
0.76197163 0.59379769 0.10514912
0.43297988 0.17380607 0.10129360
0.68341825 0.17526434 0.65454856
0.42283159 0.75606561 0.66298778
0.48119115 0.68531129 0.61634026
0.80508081 0.67855592 0.71748643
0.34141299 0.67978051 0.38298278
0.54394047 0.68364536 0.86104798
0.13533893 0.67115712 0.56195749
0.41455674 0.79091088 0.68181607
0.60511700 0.71372420 0.53490555
position of ions in cartesian coordinates (Angst):
6.50342116 7.78519208 0.68962731
6.50950811 9.75445608 4.81162857
0.75579308 7.78212735 2.08435048
0.75681940 9.71114980 3.44836097
6.55354213 13.69017568 4.73230307
0.78725785 13.61131749 3.33372021
6.51176191 11.62370363 0.70354018
6.47639663 5.81257285 4.79058824
0.76234036 11.61414857 2.07722314
0.72784913 5.79332140 3.40325348
2.50338082 16.57966691 5.59235583
6.50648709 7.79735372 6.12603258
6.50792178 9.72167968 10.16951800
0.75895411 7.81485007 7.51324304
0.76405291 9.79883924 8.81406981
6.50903101 13.63074648 10.26402237
0.80058490 13.74273868 8.92667913
6.51775054 11.74652355 6.11012197
6.47568511 5.79273408 10.21492276
0.75842115 11.79944138 7.50397491
0.72966544 5.81519437 8.83350124
2.67256866 7.78599745 0.68997843
2.67245448 9.76128200 4.80768326
4.58784594 7.78554842 2.08471223
4.59422922 9.71379715 3.45339564
2.71503664 13.60429630 4.66335794
4.65249461 13.63407738 3.34456462
2.68825648 11.60833088 0.73351312
2.64402391 5.80924043 4.78869237
4.60713588 11.62728957 2.09273679
4.56030981 5.79890937 3.40467793
2.67184771 7.79816542 6.12146749
2.67975580 9.72531221 10.17614498
4.58813070 7.80634072 7.50818443
4.59197528 9.77976278 8.81217427
2.67488398 13.58729508 10.31316436
4.56478575 13.66262482 8.93393782
2.67422427 11.74260128 6.12076210
2.64519729 5.79233241 10.21621922
4.59774689 11.76393506 7.48642136
4.55990352 5.81139949 8.83134766
4.66474338 16.69286692 7.97381543
2.69996769 15.00733309 5.64621517
0.85255321 14.94764329 2.30421605
2.56183303 4.50620288 5.86034501
0.64369174 4.48102611 2.34297172
2.78426501 14.91952285 0.49872648
1.06088945 15.21322927 8.22415679
2.56049367 4.48332775 0.44290115
0.64651123 4.52631923 7.74499319
6.52827857 15.03415784 5.73164475
4.69942627 14.96479470 2.30976928
6.39202965 4.51143908 5.86408430
4.47758979 4.48814074 2.34271358
6.59647901 14.94899064 0.47835568
4.51691582 15.10059175 8.02614758
6.39263005 4.48406601 0.44174135
4.47684249 4.51914685 7.74730217
0.09404156 15.01997694 1.63800026
7.15151543 4.43431523 6.51891826
1.40130596 4.39837684 1.68829187
2.01801907 15.03005120 1.14477304
0.28025474 15.69450811 7.92072629
7.15002358 4.40115209 1.09674177
1.40724939 4.44278760 7.09216347
7.20738954 15.71878505 5.61660658
3.93346494 15.02618464 1.65065873
3.32078645 4.42628682 6.51521528
5.23477549 4.40477981 1.68771251
5.83906480 15.03863906 1.13952835
3.31796812 4.40184729 1.09774508
5.23710239 4.43877973 7.09351293
3.24020076 19.14826885 7.18497095
3.68741590 17.35633079 6.67943965
6.16941476 17.18524294 7.77558699
2.61628188 17.21625715 4.15048396
4.16827022 17.31413912 9.33140083
1.03711575 16.99785945 6.09007943
3.17678975 20.03076713 7.38901802
4.63707208 18.07592183 5.79691052
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2357
Maximum index for augmentation-charges 4214 (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) : 0.2102672E+04 (-0.1160684E+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 = 23149.30477170
-Hartree energ DENC = -37320.98101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40293097
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02519902
eigenvalues EBANDS = -536.11684535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.67199597 eV
energy without entropy = 2102.69719499 energy(sigma->0) = 2102.68039564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2240947E+04 (-0.2149744E+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 = 23149.30477170
-Hartree energ DENC = -37320.98101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40293097
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350178
eigenvalues EBANDS = -2777.09299875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.27545662 eV
energy without entropy = -138.27895840 energy(sigma->0) = -138.27662388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3241224E+03 (-0.3209250E+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 = 23149.30477170
-Hartree energ DENC = -37320.98101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40293097
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326994
eigenvalues EBANDS = -3101.21513704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.39782675 eV
energy without entropy = -462.40109669 energy(sigma->0) = -462.39891673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1244442E+02 (-0.1237677E+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 = 23149.30477170
-Hartree energ DENC = -37320.98101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40293097
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356889
eigenvalues EBANDS = -3113.65985588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.84224665 eV
energy without entropy = -474.84581553 energy(sigma->0) = -474.84343627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4683125E+00 (-0.4678712E+00)
number of electron 325.9999918 magnetization
augmentation part 11.8402896 magnetization
Broyden mixing:
rms(total) = 0.42278E+01 rms(broyden)= 0.42238E+01
rms(prec ) = 0.43818E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37320.98101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40293097
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358173
eigenvalues EBANDS = -3114.12818121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.31055913 eV
energy without entropy = -475.31414086 energy(sigma->0) = -475.31175304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2935148E+02 (-0.1257654E+02)
number of electron 325.9999927 magnetization
augmentation part 9.5127410 magnetization
Broyden mixing:
rms(total) = 0.24928E+01 rms(broyden)= 0.24919E+01
rms(prec ) = 0.25192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37715.40053486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32622475
PAW double counting = 19928.34562678 -19258.92541000
entropy T*S EENTRO = 0.00401525
eigenvalues EBANDS = -2709.49564514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95907732 eV
energy without entropy = -445.96309256 energy(sigma->0) = -445.96041573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1536693E+00 (-0.1574177E+01)
number of electron 325.9999928 magnetization
augmentation part 8.9501593 magnetization
Broyden mixing:
rms(total) = 0.10530E+01 rms(broyden)= 0.10528E+01
rms(prec ) = 0.10777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
1.1975 1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37785.09660096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26580052
PAW double counting = 28350.00630098 -27680.69281815
entropy T*S EENTRO = 0.00336666
eigenvalues EBANDS = -2645.78544159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11274664 eV
energy without entropy = -446.11611330 energy(sigma->0) = -446.11386886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4960525E+00 (-0.1828758E+00)
number of electron 325.9999928 magnetization
augmentation part 9.1697088 magnetization
Broyden mixing:
rms(total) = 0.44957E+00 rms(broyden)= 0.44953E+00
rms(prec ) = 0.46283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
1.0413 1.0413 2.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37800.69776067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22984633
PAW double counting = 31742.34509608 -31072.79473895
entropy T*S EENTRO = 0.00321690
eigenvalues EBANDS = -2631.88899979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61669419 eV
energy without entropy = -445.61991109 energy(sigma->0) = -445.61776649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4684462E-01 (-0.5135180E-01)
number of electron 325.9999928 magnetization
augmentation part 9.2244374 magnetization
Broyden mixing:
rms(total) = 0.84309E-01 rms(broyden)= 0.84275E-01
rms(prec ) = 0.89469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.5024 1.0935 1.0935 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37848.39499398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37941244
PAW double counting = 34781.59940694 -34112.26762213
entropy T*S EENTRO = 0.00324402
eigenvalues EBANDS = -2588.07594277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56984957 eV
energy without entropy = -445.57309359 energy(sigma->0) = -445.57093091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8661300E-02 (-0.1205762E-01)
number of electron 325.9999928 magnetization
augmentation part 9.1815313 magnetization
Broyden mixing:
rms(total) = 0.48647E-01 rms(broyden)= 0.48605E-01
rms(prec ) = 0.52254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.3949 1.7936 0.9900 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37859.42719412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13398425
PAW double counting = 35169.08792049 -34499.70033014
entropy T*S EENTRO = 0.00323471
eigenvalues EBANDS = -2577.86277197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57851087 eV
energy without entropy = -445.58174558 energy(sigma->0) = -445.57958911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3822255E-02 (-0.1902098E-02)
number of electron 325.9999928 magnetization
augmentation part 9.1960022 magnetization
Broyden mixing:
rms(total) = 0.17918E-01 rms(broyden)= 0.17903E-01
rms(prec ) = 0.21517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.5611 1.9381 1.1849 0.9908 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37858.54354725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00155797
PAW double counting = 35012.03580233 -34342.52086837
entropy T*S EENTRO = 0.00321967
eigenvalues EBANDS = -2578.74514339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58233313 eV
energy without entropy = -445.58555280 energy(sigma->0) = -445.58340635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2287148E-02 (-0.5911170E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1985120 magnetization
Broyden mixing:
rms(total) = 0.10568E-01 rms(broyden)= 0.10563E-01
rms(prec ) = 0.13702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.7556 2.4700 0.9493 1.1147 1.1147 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37861.59866783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18043506
PAW double counting = 35018.76635759 -34349.25297800
entropy T*S EENTRO = 0.00321871
eigenvalues EBANDS = -2575.86963172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58462028 eV
energy without entropy = -445.58783898 energy(sigma->0) = -445.58569318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2154487E-02 (-0.2471774E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1936558 magnetization
Broyden mixing:
rms(total) = 0.61352E-02 rms(broyden)= 0.61305E-02
rms(prec ) = 0.85513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.6819 2.2557 1.1956 1.0048 1.1209 1.1209 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.47970731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26410743
PAW double counting = 34991.85741882 -34322.33368322
entropy T*S EENTRO = 0.00321470
eigenvalues EBANDS = -2574.08477110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58677476 eV
energy without entropy = -445.58998946 energy(sigma->0) = -445.58784633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.8603427E-03 (-0.4201365E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1956552 magnetization
Broyden mixing:
rms(total) = 0.42464E-02 rms(broyden)= 0.42445E-02
rms(prec ) = 0.67624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
2.8027 2.3301 1.4069 1.0213 1.0213 1.1295 1.1295 0.9856 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.44040717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26039118
PAW double counting = 34989.19990013 -34319.68038232
entropy T*S EENTRO = 0.00321484
eigenvalues EBANDS = -2574.11699767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58763511 eV
energy without entropy = -445.59084995 energy(sigma->0) = -445.58870672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1953568E-02 (-0.3806543E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1954539 magnetization
Broyden mixing:
rms(total) = 0.28439E-02 rms(broyden)= 0.28423E-02
rms(prec ) = 0.46294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
3.4481 2.4569 2.2433 1.0189 1.0189 1.0705 1.0705 1.0839 0.9144 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37864.07927643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28707421
PAW double counting = 34976.74358511 -34307.22918363
entropy T*S EENTRO = 0.00321423
eigenvalues EBANDS = -2573.50164807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58958868 eV
energy without entropy = -445.59280291 energy(sigma->0) = -445.59066009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2222268E-02 (-0.3646241E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1958927 magnetization
Broyden mixing:
rms(total) = 0.25918E-02 rms(broyden)= 0.25909E-02
rms(prec ) = 0.32937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
3.9868 2.5965 2.3648 1.0405 1.0405 1.0651 1.0651 1.1924 0.9434 0.9331
0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37864.44380692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29932998
PAW double counting = 34969.33148474 -34299.82147851
entropy T*S EENTRO = 0.00321344
eigenvalues EBANDS = -2573.14719959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59181094 eV
energy without entropy = -445.59502439 energy(sigma->0) = -445.59288209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1143969E-02 (-0.2963863E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1972437 magnetization
Broyden mixing:
rms(total) = 0.17382E-02 rms(broyden)= 0.17365E-02
rms(prec ) = 0.20870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
4.5082 2.6311 2.3847 1.0410 1.0410 1.3273 1.2149 1.2149 0.9744 0.9744
0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37864.28357874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29168365
PAW double counting = 34974.30136654 -34304.78962202
entropy T*S EENTRO = 0.00321338
eigenvalues EBANDS = -2573.30266362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59295491 eV
energy without entropy = -445.59616829 energy(sigma->0) = -445.59402604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5098543E-03 (-0.1103697E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1968795 magnetization
Broyden mixing:
rms(total) = 0.16350E-02 rms(broyden)= 0.16337E-02
rms(prec ) = 0.18112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
5.1383 2.7463 2.2685 2.0440 1.0390 1.0390 1.0104 1.0104 1.0673 1.0673
0.9893 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37864.18070323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29265755
PAW double counting = 34983.56423431 -34314.05183226
entropy T*S EENTRO = 0.00321347
eigenvalues EBANDS = -2573.40768052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59346477 eV
energy without entropy = -445.59667823 energy(sigma->0) = -445.59453592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1630787E-03 (-0.3056358E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1964469 magnetization
Broyden mixing:
rms(total) = 0.10987E-02 rms(broyden)= 0.10984E-02
rms(prec ) = 0.12259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
6.1741 3.0050 2.3481 2.3481 1.1163 1.1163 1.0090 1.0090 0.9135 0.9135
0.9852 0.9852 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37864.09122823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29088314
PAW double counting = 34984.96870916 -34315.45611458
entropy T*S EENTRO = 0.00321363
eigenvalues EBANDS = -2573.49573686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59362785 eV
energy without entropy = -445.59684147 energy(sigma->0) = -445.59469905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1133353E-03 (-0.3330100E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1966229 magnetization
Broyden mixing:
rms(total) = 0.64747E-03 rms(broyden)= 0.64655E-03
rms(prec ) = 0.73085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
6.5398 3.1095 2.4843 2.2075 1.0304 1.0304 1.0293 1.0293 1.0506 1.0506
1.0888 0.9745 0.9696 0.9696 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.94863890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28714190
PAW double counting = 34985.42455447 -34315.91071464
entropy T*S EENTRO = 0.00321379
eigenvalues EBANDS = -2573.63594371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59374118 eV
energy without entropy = -445.59695497 energy(sigma->0) = -445.59481244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5140603E-04 (-0.8333284E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1964028 magnetization
Broyden mixing:
rms(total) = 0.46781E-03 rms(broyden)= 0.46756E-03
rms(prec ) = 0.53063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
6.9223 3.1323 2.4986 2.1506 1.0687 1.0687 1.3607 1.3607 1.0148 1.0148
0.8803 0.8803 0.9581 0.9581 0.8113 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.89982981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28804816
PAW double counting = 34985.51857399 -34316.00516693
entropy T*S EENTRO = 0.00321382
eigenvalues EBANDS = -2573.68527771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59379259 eV
energy without entropy = -445.59700640 energy(sigma->0) = -445.59486386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3717922E-04 (-0.5406139E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1963224 magnetization
Broyden mixing:
rms(total) = 0.40784E-03 rms(broyden)= 0.40769E-03
rms(prec ) = 0.45668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
7.2417 3.1594 2.4096 2.2514 0.9389 0.9389 1.3004 1.3004 1.0573 1.0573
1.2464 1.0703 1.0703 0.9005 0.9005 0.8894 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.84142373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28758265
PAW double counting = 34984.35761178 -34314.84390376
entropy T*S EENTRO = 0.00321377
eigenvalues EBANDS = -2573.74355638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59382977 eV
energy without entropy = -445.59704354 energy(sigma->0) = -445.59490102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2477775E-04 (-0.1889346E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1963303 magnetization
Broyden mixing:
rms(total) = 0.26175E-03 rms(broyden)= 0.26170E-03
rms(prec ) = 0.30340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
7.4541 3.4185 2.5438 2.2973 2.2973 1.0331 1.0331 1.2576 1.2576 1.0172
1.0172 0.9355 0.9355 1.0436 1.0436 0.9058 0.9058 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.78726526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28685778
PAW double counting = 34983.10221278 -34313.58850764
entropy T*S EENTRO = 0.00321375
eigenvalues EBANDS = -2573.79701186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59385454 eV
energy without entropy = -445.59706830 energy(sigma->0) = -445.59492579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3222511E-04 (-0.4213951E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1964368 magnetization
Broyden mixing:
rms(total) = 0.20192E-03 rms(broyden)= 0.20169E-03
rms(prec ) = 0.21994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
7.7147 3.6163 2.8157 2.3273 2.3273 1.0162 1.0162 1.1655 1.1655 0.9836
0.9836 1.0745 1.0745 0.9370 0.9370 0.9416 0.9085 0.9085 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.69567685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28584586
PAW double counting = 34981.94256859 -34312.42887714
entropy T*S EENTRO = 0.00321371
eigenvalues EBANDS = -2573.88760684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59388677 eV
energy without entropy = -445.59710048 energy(sigma->0) = -445.59495801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7156497E-05 (-0.1437406E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1964368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23149.30477170
-Hartree energ DENC = -37863.68162367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28626353
PAW double counting = 34982.16751643 -34312.65389981
entropy T*S EENTRO = 0.00321371
eigenvalues EBANDS = -2573.90201002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59389393 eV
energy without entropy = -445.59710763 energy(sigma->0) = -445.59496516
--------------------------------------------------------------------------------------------------------
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 -89.3062 2 -89.3461 3 -89.3048 4 -89.3246 5 -89.6511
6 -89.6239 7 -89.2281 8 -89.6576 9 -89.2249 10 -89.6535
11 -91.3471 12 -89.2653 13 -89.3169 14 -89.2795 15 -89.3796
16 -89.6039 17 -89.5794 18 -89.3418 19 -89.6495 20 -89.3584
21 -89.6598 22 -89.3013 23 -89.3626 24 -89.3043 25 -89.3225
26 -89.8410 27 -89.6064 28 -89.1882 29 -89.6601 30 -89.2193
31 -89.6501 32 -89.2711 33 -89.3220 34 -89.2778 35 -89.3741
36 -89.5048 37 -89.8168 38 -89.3821 39 -89.6474 40 -89.4011
41 -89.6596 42 -91.1139 43 -76.9224 44 -76.5301 45 -76.4766
46 -76.4818 47 -76.4524 48 -76.5123 49 -76.4801 50 -76.4803
51 -76.4837 52 -76.4931 53 -76.4713 54 -76.4775 55 -76.4964
56 -76.7530 57 -76.4809 58 -76.4749 59 -39.7266 60 -39.7830
61 -39.8160 62 -39.7111 63 -40.6182 64 -39.8144 65 -39.7850
66 -40.6002 67 -39.6650 68 -39.7901 69 -39.8131 70 -39.7134
71 -39.8154 72 -39.7812 73 -40.3801 74 -70.7786 75 -81.4650
76 -81.4584 77 -81.1682 78 -81.7562 79 -79.3733 80 -81.5989
E-fermi : -0.0796 XC(G=0): -5.5296 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1408 2.00000
2 -25.9198 2.00000
3 -25.6799 2.00000
4 -25.4848 2.00000
5 -25.2570 2.00000
6 -24.0183 2.00000
7 -21.2912 2.00000
8 -21.2108 2.00000
9 -21.1678 2.00000
10 -21.0307 2.00000
11 -20.9091 2.00000
12 -20.7985 2.00000
13 -20.7478 2.00000
14 -20.7229 2.00000
15 -20.7014 2.00000
16 -20.6828 2.00000
17 -20.6818 2.00000
18 -20.6778 2.00000
19 -20.6747 2.00000
20 -20.2445 2.00000
21 -20.1830 2.00000
22 -20.1657 2.00000
23 -16.2738 2.00000
24 -11.8780 2.00000
25 -11.2626 2.00000
26 -11.0050 2.00000
27 -10.8087 2.00000
28 -10.7242 2.00000
29 -10.5773 2.00000
30 -10.3473 2.00000
31 -10.2842 2.00000
32 -10.1794 2.00000
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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
19.130 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy 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 29306.91143-34652.70995 28495.03767 90.72914 -37.78931 -48.21302
Hartree 33712.22793-28391.21819 32542.58081 23.64486 8.42384 8.62248
E(xc) -1329.04258 -1330.18918 -1327.95031 0.30385 -0.02991 -0.19979
Local -67275.83991 58784.01787-65272.04333 -106.17234 18.28761 22.24959
n-local 903.53141 905.28519 904.70775 1.74267 -4.43279 -0.18886
augment -25.09476 -20.45996 -22.38646 -1.18181 1.19131 2.65171
Kinetic 4563.28818 4545.15524 4515.96956 -10.45916 14.36962 13.94210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5383629 -15.5623186 -19.5276545 -1.3927813 0.0203653 -1.1357764
in kB 0.4101018 -11.8547081 -14.8753313 -1.0609612 0.0155134 -0.8651859
external PRESSURE = -8.7733125 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50342 7.78519 0.68963 0.001063 0.005023 -0.031748
6.50951 9.75446 4.81163 -0.015228 0.017493 0.030960
0.75579 7.78213 2.08435 0.005489 -0.003095 0.033570
0.75682 9.71115 3.44836 -0.005444 0.014815 -0.012460
6.55354 13.69018 4.73230 0.002151 -0.084279 -0.043674
0.78726 13.61132 3.33372 -0.088639 -0.104656 0.016069
6.51176 11.62370 0.70354 -0.011495 0.035361 -0.060730
6.47640 5.81257 4.79059 -0.000343 0.033596 -0.022074
0.76234 11.61415 2.07722 -0.043806 -0.003180 -0.005898
0.72785 5.79332 3.40325 0.001857 0.035256 0.028563
2.50338 16.57967 5.59236 0.482684 0.892966 0.637715
6.50649 7.79735 6.12603 0.005636 -0.004189 -0.029495
6.50792 9.72168 10.16952 0.013225 0.033308 0.018378
0.75895 7.81485 7.51324 0.010569 0.017723 0.045481
0.76405 9.79884 8.81407 -0.001706 -0.016229 -0.051281
6.50903 13.63075 10.26402 0.182668 -0.038401 -0.097510
0.80058 13.74274 8.92668 -0.132772 -0.715865 0.424383
6.51775 11.74652 6.11012 -0.003162 -0.022075 -0.064699
6.47569 5.79273 10.21492 0.004790 0.033843 -0.026942
0.75842 11.79944 7.50397 0.009393 -0.004019 0.071840
0.72967 5.81519 8.83350 0.004245 0.049816 0.011207
2.67257 7.78600 0.68998 -0.003572 -0.010585 -0.034947
2.67245 9.76128 4.80768 0.021046 -0.032515 0.013786
4.58785 7.78555 2.08471 0.001198 0.022113 0.044521
4.59423 9.71380 3.45340 0.001265 0.035829 -0.020005
2.71504 13.60430 4.66336 -0.028476 0.417605 0.299051
4.65249 13.63408 3.34456 0.047307 -0.054627 0.047708
2.68826 11.60833 0.73351 0.013874 -0.028164 0.007679
2.64402 5.80924 4.78869 0.000202 0.043396 -0.020923
4.60714 11.62729 2.09274 0.056219 -0.025428 -0.023969
4.56031 5.79891 3.40468 0.000768 0.028593 0.027824
2.67185 7.79817 6.12147 -0.003518 -0.006853 -0.035937
2.67976 9.72531 10.17614 -0.015303 -0.005341 0.010959
4.58813 7.80634 7.50818 -0.004052 -0.000314 0.027509
4.59198 9.77976 8.81217 -0.002331 0.004010 -0.041538
2.67488 13.58730 10.31316 0.055033 -0.078901 -0.068763
4.56479 13.66262 8.93394 0.094440 0.349171 -0.243190
2.67422 11.74260 6.12076 -0.014566 -0.146043 -0.029589
2.64520 5.79233 10.21622 -0.003251 0.034858 -0.025260
4.59775 11.76394 7.48642 0.001806 -0.023550 0.085044
4.55990 5.81140 8.83135 -0.001492 0.040777 0.019496
4.66474 16.69287 7.97382 0.076177 -0.108458 -0.215494
2.69997 15.00733 5.64622 -0.106753 -0.960543 -0.547165
0.85255 14.94764 2.30422 -0.025431 0.012184 -0.051147
2.56183 4.50620 5.86035 0.016170 0.003325 0.033855
0.64369 4.48103 2.34297 0.014607 -0.001270 -0.031669
2.78427 14.91952 0.49873 0.012835 0.077758 0.132315
1.06089 15.21323 8.22416 0.148189 0.134400 -0.125337
2.56049 4.48333 0.44290 0.014577 -0.005057 0.031958
0.64651 4.52632 7.74499 0.015879 -0.001684 -0.028855
6.52828 15.03416 5.73164 -0.127217 -0.151965 0.031874
4.69943 14.96479 2.30977 -0.027648 -0.026708 -0.008474
6.39203 4.51144 5.86408 0.015938 -0.008283 0.031103
4.47759 4.48814 2.34271 0.013121 -0.010389 -0.032348
6.59648 14.94899 0.47836 0.008482 0.040327 0.019913
4.51692 15.10059 8.02615 0.100310 -0.697542 0.316991
6.39263 4.48407 0.44174 0.011146 -0.006866 0.032338
4.47684 4.51915 7.74730 0.016104 -0.005966 -0.030657
0.09404 15.01998 1.63800 0.012733 0.032722 0.031404
7.15152 4.43432 6.51892 -0.010014 -0.002712 -0.009104
1.40131 4.39838 1.68829 -0.009780 -0.002075 0.008894
2.01802 15.03005 1.14477 -0.001002 0.030046 0.006398
0.28025 15.69451 7.92073 -0.337025 0.393814 -0.190598
7.15002 4.40115 1.09674 -0.010544 -0.002498 -0.009742
1.40725 4.44279 7.09216 -0.011503 -0.000006 0.012721
7.20739 15.71879 5.61661 0.092407 0.224479 -0.058524
3.93346 15.02618 1.65066 0.000200 0.039924 0.000063
3.32079 4.42629 6.51522 -0.012169 0.003130 -0.010938
5.23478 4.40478 1.68771 -0.009323 -0.002158 0.008712
5.83906 15.03864 1.13953 -0.029181 0.029468 0.019024
3.31797 4.40185 1.09775 -0.008214 -0.002607 -0.006913
5.23710 4.43878 7.09351 -0.009367 -0.002023 0.010188
3.24020 19.14827 7.18497 0.105241 -2.416692 -0.499623
3.68742 17.35633 6.67944 0.045149 0.294978 -0.847437
6.16941 17.18524 7.77559 0.038851 -0.176377 0.034000
2.61628 17.21626 4.15048 0.175582 0.009934 -0.184341
4.16827 17.31414 9.33140 -0.211022 0.285353 0.555129
1.03712 16.99786 6.09008 -0.127729 -0.075763 -0.010553
3.17679 20.03077 7.38902 -0.227687 2.501124 0.603779
4.63707 18.07592 5.79691 -0.269861 -0.182565 0.067148
-----------------------------------------------------------------------------------
total drift: 0.039408 0.000724 0.027564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5938939258 eV
energy without entropy= -445.5971076326 energy(sigma->0) = -445.59496516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.155 1.783
6 0.707 0.932 0.151 1.790
7 0.724 0.938 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.148 1.770
11 0.631 0.962 0.495 2.088
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.921 0.060 1.704
16 0.709 0.921 0.148 1.778
17 0.706 0.931 0.164 1.802
18 0.723 0.928 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.920 0.056 1.699
21 0.706 0.915 0.148 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.710 0.908 0.141 1.758
27 0.708 0.930 0.151 1.789
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.940 0.153 1.802
37 0.706 0.903 0.144 1.753
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.148 1.769
42 0.630 0.970 0.505 2.106
43 1.241 2.964 0.006 4.211
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.193
48 1.250 2.944 0.011 4.205
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.939 0.010 4.195
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.237 2.967 0.005 4.209
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.154 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 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 0.156 0.009 0.001 0.166
74 0.992 2.050 0.017 3.060
75 1.474 3.752 0.006 5.231
76 1.475 3.750 0.006 5.232
77 1.475 3.756 0.006 5.237
78 1.473 3.754 0.005 5.233
79 1.471 3.771 0.009 5.252
80 1.494 3.629 0.009 5.132
--------------------------------------------------
tot 61.83 110.53 5.02 177.37
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 708.521
User time (sec): 706.933
System time (sec): 1.588
Elapsed time (sec): 708.583
Maximum memory used (kb): 1574436.
Average memory used (kb): N/A
Minor page faults: 174639
Major page faults: 0
Voluntary context switches: 7621