iterations/neb0_image02_iter68_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 23:24:11
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.36 5 2.36 26 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.335 0.656 0.526- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.458 0.192- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
44 0.111 0.590 0.212- 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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.749- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.744- 42 1.62 37 1.65
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 0.011 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.719- 42 1.61
76 0.379 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.541- 11 1.62
79 0.445 0.792 0.650- 80 1.63
80 0.576 0.785 0.533- 79 1.63
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)
0.848362080 0.307084210 0.063253610
0.848393550 0.385216780 0.444823670
0.098255730 0.306978710 0.193210750
0.098122430 0.383174050 0.318204100
0.854814430 0.540810760 0.435873490
0.102873490 0.537116680 0.307830580
0.850767040 0.458442260 0.064765950
0.844889520 0.229173290 0.442106040
0.099260630 0.458176150 0.193008370
0.094802820 0.228456120 0.314188450
0.335468350 0.656179480 0.525524230
0.848709510 0.307624290 0.564551960
0.849446890 0.383594410 0.938956040
0.098792990 0.307992320 0.693486420
0.099206570 0.385991500 0.812203880
0.851241780 0.537257100 0.949382190
0.101061620 0.541194010 0.824097080
0.849984000 0.463931720 0.562913750
0.844918290 0.228423220 0.942591730
0.098749990 0.464723900 0.693322060
0.095025710 0.229268060 0.814902850
0.348180980 0.306927590 0.063269420
0.348626650 0.384917920 0.444171490
0.598263730 0.307033990 0.193129220
0.598913310 0.383378670 0.317776310
0.354311940 0.538795190 0.432873400
0.606203920 0.537531850 0.308017720
0.349789140 0.457867560 0.066927470
0.344885200 0.229091310 0.442011560
0.601599210 0.458498760 0.192495160
0.594858630 0.228490750 0.314157970
0.348556380 0.307499340 0.564299630
0.348839420 0.383459490 0.939319620
0.598521220 0.307636670 0.693293770
0.599145930 0.385351290 0.812655910
0.349573360 0.536380360 0.951602910
0.598591520 0.538448070 0.825488050
0.348786650 0.463189960 0.563620560
0.344872130 0.228338890 0.942715760
0.599655080 0.463501990 0.692453920
0.594813490 0.229111310 0.814927570
0.599310920 0.657618420 0.743793510
0.355931060 0.592379330 0.519983360
0.111040660 0.589646310 0.212481820
0.334051300 0.177847060 0.541340660
0.083841520 0.176771950 0.216049450
0.362073950 0.588736910 0.046859880
0.119143810 0.597950540 0.749142660
0.333949860 0.176737570 0.041053160
0.084118890 0.178303660 0.714761440
0.848112570 0.594533010 0.522665140
0.613964200 0.589654710 0.211778270
0.833939620 0.177963290 0.541540510
0.584009000 0.176793910 0.216035600
0.861624330 0.589832830 0.044386850
0.592883700 0.593549110 0.744434420
0.833999190 0.176820720 0.040961620
0.583999450 0.178125970 0.714882460
0.011421950 0.593360850 0.152061780
0.933180040 0.174701740 0.601726960
0.182772870 0.173307360 0.155826320
0.261997730 0.593569180 0.106322010
0.019954110 0.621762130 0.739116420
0.932893020 0.173388810 0.101243450
0.183434020 0.174864820 0.654681730
0.940205120 0.621467470 0.517934860
0.512850520 0.593482960 0.152545750
0.433263940 0.174527500 0.601509920
0.682909770 0.173385860 0.155768360
0.761624270 0.593819040 0.104581990
0.432875910 0.173348210 0.101316250
0.683311340 0.174822840 0.654754430
0.450540150 0.723627620 0.642745400
0.458211040 0.682574220 0.639029650
0.799981980 0.673649900 0.719456830
0.378512760 0.680379540 0.393010840
0.560204620 0.679643810 0.879167180
0.128658100 0.668001540 0.541476770
0.444803630 0.792268190 0.650308050
0.576306380 0.784955460 0.533110940
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)
0.84836208 0.30708421 0.06325361
0.84839355 0.38521678 0.44482367
0.09825573 0.30697871 0.19321075
0.09812243 0.38317405 0.31820410
0.85481443 0.54081076 0.43587349
0.10287349 0.53711668 0.30783058
0.85076704 0.45844226 0.06476595
0.84488952 0.22917329 0.44210604
0.09926063 0.45817615 0.19300837
0.09480282 0.22845612 0.31418845
0.33546835 0.65617948 0.52552423
0.84870951 0.30762429 0.56455196
0.84944689 0.38359441 0.93895604
0.09879299 0.30799232 0.69348642
0.09920657 0.38599150 0.81220388
0.85124178 0.53725710 0.94938219
0.10106162 0.54119401 0.82409708
0.84998400 0.46393172 0.56291375
0.84491829 0.22842322 0.94259173
0.09874999 0.46472390 0.69332206
0.09502571 0.22926806 0.81490285
0.34818098 0.30692759 0.06326942
0.34862665 0.38491792 0.44417149
0.59826373 0.30703399 0.19312922
0.59891331 0.38337867 0.31777631
0.35431194 0.53879519 0.43287340
0.60620392 0.53753185 0.30801772
0.34978914 0.45786756 0.06692747
0.34488520 0.22909131 0.44201156
0.60159921 0.45849876 0.19249516
0.59485863 0.22849075 0.31415797
0.34855638 0.30749934 0.56429963
0.34883942 0.38345949 0.93931962
0.59852122 0.30763667 0.69329377
0.59914593 0.38535129 0.81265591
0.34957336 0.53638036 0.95160291
0.59859152 0.53844807 0.82548805
0.34878665 0.46318996 0.56362056
0.34487213 0.22833889 0.94271576
0.59965508 0.46350199 0.69245392
0.59481349 0.22911131 0.81492757
0.59931092 0.65761842 0.74379351
0.35593106 0.59237933 0.51998336
0.11104066 0.58964631 0.21248182
0.33405130 0.17784706 0.54134066
0.08384152 0.17677195 0.21604945
0.36207395 0.58873691 0.04685988
0.11914381 0.59795054 0.74914266
0.33394986 0.17673757 0.04105316
0.08411889 0.17830366 0.71476144
0.84811257 0.59453301 0.52266514
0.61396420 0.58965471 0.21177827
0.83393962 0.17796329 0.54154051
0.58400900 0.17679391 0.21603560
0.86162433 0.58983283 0.04438685
0.59288370 0.59354911 0.74443442
0.83399919 0.17682072 0.04096162
0.58399945 0.17812597 0.71488246
0.01142195 0.59336085 0.15206178
0.93318004 0.17470174 0.60172696
0.18277287 0.17330736 0.15582632
0.26199773 0.59356918 0.10632201
0.01995411 0.62176213 0.73911642
0.93289302 0.17338881 0.10124345
0.18343402 0.17486482 0.65468173
0.94020512 0.62146747 0.51793486
0.51285052 0.59348296 0.15254575
0.43326394 0.17452750 0.60150992
0.68290977 0.17338586 0.15576836
0.76162427 0.59381904 0.10458199
0.43287591 0.17334821 0.10131625
0.68331134 0.17482284 0.65475443
0.45054015 0.72362762 0.64274540
0.45821104 0.68257422 0.63902965
0.79998198 0.67364990 0.71945683
0.37851276 0.68037954 0.39301084
0.56020462 0.67964381 0.87916718
0.12865810 0.66800154 0.54147677
0.44480363 0.79226819 0.65030805
0.57630638 0.78495546 0.53311094
position of ions in cartesian coordinates (Angst):
6.50108346 7.77727612 0.68549582
6.50132461 9.75607721 4.82066977
0.75294348 7.77460421 2.09387513
0.75192199 9.70434263 3.44846056
6.55052846 13.69668147 4.72367434
0.78832984 13.60312446 3.33604003
6.51951290 11.61060037 0.70188544
6.47447288 5.80408858 4.79121810
0.76064413 11.60386081 2.09168189
0.72648349 5.78592539 3.40494192
2.57072751 16.61853275 5.69524272
6.50374585 7.79095429 6.11819637
6.50939646 9.71498875 10.17571073
0.75706056 7.80027509 7.51549264
0.76022987 9.77569793 8.80206462
6.52315088 13.60668077 10.28870163
0.77444530 13.70638774 8.93095432
6.51351239 11.74962753 6.10044267
6.47469335 5.78509215 10.21511165
0.75673105 11.76969044 7.51371143
0.72819152 5.80648874 8.83131406
2.66814567 7.77330953 0.68566715
2.67156088 9.74850823 4.81360192
4.58455479 7.77600424 2.09299157
4.58953259 9.70952487 3.44382449
2.71512783 13.64563474 4.69116158
4.64540126 13.61363914 3.33806812
2.68046916 11.59604540 0.72531039
2.64288978 5.80201234 4.79019420
4.61011491 11.61203130 2.08612010
4.55846117 5.78680243 3.40461160
2.67102240 7.78778978 6.11546181
2.67319136 9.71157174 10.17965095
4.58652796 7.79126783 7.51340484
4.59131518 9.75948384 8.80696339
2.67881562 13.58447627 10.31276815
4.58706668 13.63684351 8.94602862
2.67278698 11.73084156 6.10810255
2.64278962 5.78295640 10.21645580
4.59521684 11.73874410 7.50430317
4.55811526 5.80251886 8.83158196
4.59257951 16.65497563 8.06068365
2.72753531 15.00271739 5.63519487
0.85091568 14.93350038 2.30272073
2.55986852 4.50419021 5.86664948
0.64248595 4.47696176 2.34138406
2.77460889 14.91046873 0.50783270
0.91301093 15.14381497 8.11865378
2.55909117 4.47609105 0.44490377
0.64461147 4.51575415 7.74605556
6.49917144 15.05726192 5.66425802
4.70486906 14.93371312 2.29509617
6.39056270 4.50713388 5.86881531
4.47531937 4.47751792 2.34123397
6.60271340 14.93822422 0.48103183
4.54332708 15.03234347 8.06762936
6.39101919 4.47819692 0.44391173
4.47524619 4.51125394 7.74736709
0.08752755 15.02757556 1.64793305
7.15105196 4.42453121 6.52107151
1.40060678 4.38921686 1.68873034
2.00771480 15.03285177 1.15223927
0.15291034 15.74687206 8.00999681
7.14885250 4.39127968 1.09720159
1.40567324 4.42866140 7.09495613
7.20488586 15.73940944 5.61299474
3.93002482 15.03066814 1.65317795
3.32014490 4.42011837 6.51871940
5.23320586 4.39120497 1.68810222
5.83640294 15.03917977 1.13338222
3.31717139 4.39025144 1.09799054
5.23628313 4.42759821 7.09574399
3.45253422 18.32673783 6.96559901
3.51131702 17.28701121 6.92533046
6.13034191 17.06099210 7.79694073
2.90058113 17.23142831 4.25916066
4.29290402 17.21279506 9.52776331
0.98591989 16.91794060 5.86812454
3.40857470 20.06514263 7.04755742
4.41629342 19.87993897 5.77746187
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2346
Maximum index for augmentation-charges 4213 (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) : 0.2096717E+04 (-0.1159974E+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 = 22045.86608040
-Hartree energ DENC = -36228.62372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79163368
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02292798
eigenvalues EBANDS = -530.42708994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.71717889 eV
energy without entropy = 2096.69425091 energy(sigma->0) = 2096.70953623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236107E+04 (-0.2149213E+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 = 22045.86608040
-Hartree energ DENC = -36228.62372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79163368
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343564
eigenvalues EBANDS = -2766.51437029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38959379 eV
energy without entropy = -139.39302943 energy(sigma->0) = -139.39073901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223213E+03 (-0.3186913E+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 = 22045.86608040
-Hartree energ DENC = -36228.62372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79163368
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02503018
eigenvalues EBANDS = -3088.85721906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71084802 eV
energy without entropy = -461.73587820 energy(sigma->0) = -461.71919142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1371176E+02 (-0.1341224E+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 = 22045.86608040
-Hartree energ DENC = -36228.62372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79163368
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01321422
eigenvalues EBANDS = -3102.53073110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.42260446 eV
energy without entropy = -475.40939024 energy(sigma->0) = -475.41819972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.5498840E+00 (-0.5495482E+00)
number of electron 325.9999622 magnetization
augmentation part 12.3591102 magnetization
Broyden mixing:
rms(total) = 0.43452E+01 rms(broyden)= 0.43421E+01
rms(prec ) = 0.45520E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36228.62372612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79163368
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01821156
eigenvalues EBANDS = -3103.07561774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97248845 eV
energy without entropy = -475.95427689 energy(sigma->0) = -475.96641793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1832305E+02 (-0.1998627E+02)
number of electron 325.9999694 magnetization
augmentation part 7.8818320 magnetization
Broyden mixing:
rms(total) = 0.41217E+01 rms(broyden)= 0.41198E+01
rms(prec ) = 0.45207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36614.74909210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16462311
PAW double counting = 19965.82255473 -19297.47007797
entropy T*S EENTRO = 0.02409236
eigenvalues EBANDS = -2719.18948958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.64943485 eV
energy without entropy = -457.67352721 energy(sigma->0) = -457.65746563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5777598E+01 (-0.4187606E+01)
number of electron 325.9999661 magnetization
augmentation part 9.6003580 magnetization
Broyden mixing:
rms(total) = 0.21919E+01 rms(broyden)= 0.21893E+01
rms(prec ) = 0.23322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
1.1621 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36654.31959374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56032894
PAW double counting = 23587.27516197 -22916.87816903
entropy T*S EENTRO = -0.02109747
eigenvalues EBANDS = -2674.23642262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.87183733 eV
energy without entropy = -451.85073986 energy(sigma->0) = -451.86480484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6486055E+01 (-0.9928840E+00)
number of electron 325.9999680 magnetization
augmentation part 9.1371862 magnetization
Broyden mixing:
rms(total) = 0.11108E+01 rms(broyden)= 0.11032E+01
rms(prec ) = 0.11336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
1.3887 0.9016 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36698.49012517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39928801
PAW double counting = 29104.84482580 -28435.38397428
entropy T*S EENTRO = -0.01630009
eigenvalues EBANDS = -2627.48745115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38578226 eV
energy without entropy = -445.36948217 energy(sigma->0) = -445.38034889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6540234E+00 (-0.4853194E+00)
number of electron 325.9999691 magnetization
augmentation part 9.1692789 magnetization
Broyden mixing:
rms(total) = 0.66347E+00 rms(broyden)= 0.66136E+00
rms(prec ) = 0.68157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
1.7239 0.3669 0.8239 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36725.08544833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35170396
PAW double counting = 32285.62729348 -31616.36449823
entropy T*S EENTRO = -0.01828726
eigenvalues EBANDS = -2602.99047712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73175888 eV
energy without entropy = -444.71347162 energy(sigma->0) = -444.72566313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3108181E+00 (-0.8498147E-01)
number of electron 325.9999685 magnetization
augmentation part 9.1361905 magnetization
Broyden mixing:
rms(total) = 0.32621E+00 rms(broyden)= 0.32503E+00
rms(prec ) = 0.33498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.2605 1.1047 1.1047 0.3644 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36744.23430016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43475853
PAW double counting = 33999.81036117 -33330.59681604
entropy T*S EENTRO = -0.02101651
eigenvalues EBANDS = -2585.56188240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42094080 eV
energy without entropy = -444.39992429 energy(sigma->0) = -444.41393530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2992260E-01 (-0.3073762E-01)
number of electron 325.9999684 magnetization
augmentation part 9.1803586 magnetization
Broyden mixing:
rms(total) = 0.11444E+00 rms(broyden)= 0.11330E+00
rms(prec ) = 0.12947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
2.2636 1.2674 0.3642 0.9383 0.9383 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36760.87241097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08474320
PAW double counting = 35145.98572999 -34476.61971264
entropy T*S EENTRO = -0.03045381
eigenvalues EBANDS = -2570.68686858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39101820 eV
energy without entropy = -444.36056439 energy(sigma->0) = -444.38086693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1006712E-01 (-0.2086526E-01)
number of electron 325.9999690 magnetization
augmentation part 9.0568513 magnetization
Broyden mixing:
rms(total) = 0.20708E+00 rms(broyden)= 0.20552E+00
rms(prec ) = 0.22150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.2611 1.9692 0.8245 0.8245 0.3631 0.6623 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36759.49023848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21479724
PAW double counting = 35129.32505442 -34459.89951010
entropy T*S EENTRO = -0.02421902
eigenvalues EBANDS = -2572.27492399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40108533 eV
energy without entropy = -444.37686631 energy(sigma->0) = -444.39301232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1892803E-01 (-0.3062486E-01)
number of electron 325.9999685 magnetization
augmentation part 9.1733611 magnetization
Broyden mixing:
rms(total) = 0.80193E-01 rms(broyden)= 0.77595E-01
rms(prec ) = 0.88351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.3257 2.3257 0.9633 0.9633 0.8901 0.6361 0.3613 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36760.59522030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21656736
PAW double counting = 35009.59912131 -34340.04759399
entropy T*S EENTRO = -0.02494273
eigenvalues EBANDS = -2571.27804355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38215729 eV
energy without entropy = -444.35721456 energy(sigma->0) = -444.37384305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3485869E-02 (-0.1173614E-02)
number of electron 325.9999686 magnetization
augmentation part 9.1647752 magnetization
Broyden mixing:
rms(total) = 0.33219E-01 rms(broyden)= 0.33164E-01
rms(prec ) = 0.38118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.4100 2.1739 1.3496 0.9307 0.9307 0.7788 0.6541 0.3618 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36760.48321536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26188488
PAW double counting = 34926.44404279 -34256.86147506
entropy T*S EENTRO = -0.01917886
eigenvalues EBANDS = -2571.47565617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38564316 eV
energy without entropy = -444.36646431 energy(sigma->0) = -444.37925021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2493056E-02 (-0.2350372E-03)
number of electron 325.9999686 magnetization
augmentation part 9.1531466 magnetization
Broyden mixing:
rms(total) = 0.14755E-01 rms(broyden)= 0.14593E-01
rms(prec ) = 0.18110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.6340 1.9475 1.8138 1.0745 0.9839 0.9839 0.6861 0.6861 0.3618 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36761.80487440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36159755
PAW double counting = 34951.98827385 -34282.42790081
entropy T*S EENTRO = -0.01912178
eigenvalues EBANDS = -2570.23406524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38813622 eV
energy without entropy = -444.36901444 energy(sigma->0) = -444.38176229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3201500E-02 (-0.1546437E-03)
number of electron 325.9999687 magnetization
augmentation part 9.1403494 magnetization
Broyden mixing:
rms(total) = 0.12996E-01 rms(broyden)= 0.12675E-01
rms(prec ) = 0.14527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.7749 2.2684 2.0252 0.9056 0.9056 1.0125 1.0125 0.8048 0.6551 0.3618
0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36762.56795453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40905864
PAW double counting = 34953.35879638 -34283.79703127
entropy T*S EENTRO = -0.01995749
eigenvalues EBANDS = -2569.52220406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39133772 eV
energy without entropy = -444.37138023 energy(sigma->0) = -444.38468522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2099898E-02 (-0.4583753E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1432965 magnetization
Broyden mixing:
rms(total) = 0.53900E-02 rms(broyden)= 0.53850E-02
rms(prec ) = 0.68670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
3.2095 2.4362 2.0411 1.0625 1.0625 0.9920 0.9920 0.9847 0.7279 0.6638
0.3618 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36762.92288450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41065776
PAW double counting = 34933.30807049 -34263.74543233
entropy T*S EENTRO = -0.01966056
eigenvalues EBANDS = -2569.17214309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39343762 eV
energy without entropy = -444.37377706 energy(sigma->0) = -444.38688410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2064957E-02 (-0.4257125E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1442387 magnetization
Broyden mixing:
rms(total) = 0.59817E-02 rms(broyden)= 0.59704E-02
rms(prec ) = 0.68051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
3.5943 2.4693 2.1929 1.2858 1.2858 0.9551 0.9551 0.8909 0.8909 0.7352
0.6622 0.3618 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.15927839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40998779
PAW double counting = 34920.90008617 -34251.33542204
entropy T*S EENTRO = -0.01982254
eigenvalues EBANDS = -2568.93900817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39550257 eV
energy without entropy = -444.37568004 energy(sigma->0) = -444.38889506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1913302E-02 (-0.3410362E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1478383 magnetization
Broyden mixing:
rms(total) = 0.29957E-02 rms(broyden)= 0.29538E-02
rms(prec ) = 0.34422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
3.9060 2.5559 2.3553 1.3247 1.3247 1.0878 1.0878 0.9623 0.9623 0.9943
0.7362 0.6611 0.3618 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.42373031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40574312
PAW double counting = 34919.66647895 -34250.09947113
entropy T*S EENTRO = -0.01954418
eigenvalues EBANDS = -2568.67484694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39741587 eV
energy without entropy = -444.37787170 energy(sigma->0) = -444.39090115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7529525E-03 (-0.1060521E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1474934 magnetization
Broyden mixing:
rms(total) = 0.18001E-02 rms(broyden)= 0.17983E-02
rms(prec ) = 0.20400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
4.3031 2.7382 2.5789 1.5494 1.1992 1.1992 1.0127 0.9465 0.9465 0.8610
0.8610 0.7095 0.6662 0.3618 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.60593882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40822446
PAW double counting = 34926.36689855 -34256.79962951
entropy T*S EENTRO = -0.01961362
eigenvalues EBANDS = -2568.49606449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39816883 eV
energy without entropy = -444.37855520 energy(sigma->0) = -444.39163095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3942736E-03 (-0.4685466E-05)
number of electron 325.9999687 magnetization
augmentation part 9.1478515 magnetization
Broyden mixing:
rms(total) = 0.26115E-02 rms(broyden)= 0.26034E-02
rms(prec ) = 0.29013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
5.1798 2.6695 2.6695 1.6156 1.1123 1.1123 1.1702 1.1702 1.0243 1.0243
0.3618 0.4334 0.8943 0.8943 0.6622 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.76045534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41055585
PAW double counting = 34932.34136284 -34262.77477308
entropy T*S EENTRO = -0.01951147
eigenvalues EBANDS = -2568.34369650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39856310 eV
energy without entropy = -444.37905163 energy(sigma->0) = -444.39205928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2067894E-03 (-0.2518646E-05)
number of electron 325.9999687 magnetization
augmentation part 9.1470268 magnetization
Broyden mixing:
rms(total) = 0.11320E-02 rms(broyden)= 0.11256E-02
rms(prec ) = 0.12522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
5.4378 2.8641 2.4040 2.0539 1.3862 1.3862 1.0403 1.0403 0.3618 0.9984
0.9984 0.4334 0.8302 0.8302 0.8969 0.6634 0.7149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.82898392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41196009
PAW double counting = 34933.58881296 -34264.02301373
entropy T*S EENTRO = -0.01958529
eigenvalues EBANDS = -2568.27591461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39876989 eV
energy without entropy = -444.37918460 energy(sigma->0) = -444.39224146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1023654E-03 (-0.1456105E-05)
number of electron 325.9999687 magnetization
augmentation part 9.1470516 magnetization
Broyden mixing:
rms(total) = 0.12484E-02 rms(broyden)= 0.12482E-02
rms(prec ) = 0.13610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
6.2998 2.9517 2.3051 2.3051 1.4126 1.4126 1.1010 1.1010 0.3618 0.9785
0.9785 0.4334 0.9501 0.9501 1.0370 0.8703 0.6631 0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.82886074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40954088
PAW double counting = 34932.04042918 -34262.47443059
entropy T*S EENTRO = -0.01958561
eigenvalues EBANDS = -2568.27391998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39887226 eV
energy without entropy = -444.37928664 energy(sigma->0) = -444.39234372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7169041E-04 (-0.6316317E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1469060 magnetization
Broyden mixing:
rms(total) = 0.59976E-03 rms(broyden)= 0.59773E-03
rms(prec ) = 0.66261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
6.7846 3.1002 2.4859 2.4859 1.2385 1.2385 1.2524 1.2524 1.1404 1.1404
1.0256 1.0256 0.3618 0.4334 0.8937 0.8937 0.6629 0.7180 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.85808218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40965159
PAW double counting = 34931.98269049 -34262.41649816
entropy T*S EENTRO = -0.01960814
eigenvalues EBANDS = -2568.24505216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39894395 eV
energy without entropy = -444.37933581 energy(sigma->0) = -444.39240790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5177420E-04 (-0.9820462E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1466042 magnetization
Broyden mixing:
rms(total) = 0.46062E-03 rms(broyden)= 0.45428E-03
rms(prec ) = 0.49060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
6.9807 3.1960 2.4272 2.4272 1.5930 1.1580 1.1580 1.3040 1.3040 0.3618
0.4334 0.9814 0.9814 1.1002 0.9690 0.9690 0.8319 0.8319 0.6635 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.88777227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41038645
PAW double counting = 34932.30555484 -34262.73938849
entropy T*S EENTRO = -0.01963976
eigenvalues EBANDS = -2568.21609109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39899572 eV
energy without entropy = -444.37935596 energy(sigma->0) = -444.39244913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1295077E-04 (-0.1939571E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1465816 magnetization
Broyden mixing:
rms(total) = 0.27214E-03 rms(broyden)= 0.27168E-03
rms(prec ) = 0.30598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
7.1677 3.2434 2.6018 2.4027 1.6915 1.5245 1.5245 1.2306 1.2306 1.0095
1.0095 1.1120 1.1120 0.3618 0.4334 0.8905 0.8905 0.9593 0.8654 0.6631
0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.89517392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41061851
PAW double counting = 34932.36023655 -34262.79447644
entropy T*S EENTRO = -0.01964117
eigenvalues EBANDS = -2568.20852680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39900867 eV
energy without entropy = -444.37936750 energy(sigma->0) = -444.39246161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2277691E-04 (-0.5138927E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1466701 magnetization
Broyden mixing:
rms(total) = 0.39824E-03 rms(broyden)= 0.39725E-03
rms(prec ) = 0.41725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
7.3533 3.4352 2.7745 2.2969 1.8418 1.1419 1.1419 1.3599 1.3599 1.3355
1.3355 0.3618 0.9956 0.9956 0.4334 0.9535 0.9535 0.8892 0.8892 0.6631
0.7140 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.90728528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41071733
PAW double counting = 34931.90415247 -34262.33849692
entropy T*S EENTRO = -0.01962773
eigenvalues EBANDS = -2568.19644592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39903145 eV
energy without entropy = -444.37940372 energy(sigma->0) = -444.39248887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6225710E-05 (-0.1333955E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1466701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.86608040
-Hartree energ DENC = -36763.91134424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41061935
PAW double counting = 34931.82940520 -34262.26341242
entropy T*S EENTRO = -0.01962393
eigenvalues EBANDS = -2568.19263624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39903767 eV
energy without entropy = -444.37941374 energy(sigma->0) = -444.39249636
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7341 7 -89.4562 8 -89.9264 9 -89.4552 10 -89.9184
11 -90.5555 12 -89.5552 13 -89.5975 14 -89.5624 15 -89.6371
16 -89.7171 17 -89.7202 18 -89.5623 19 -89.9186 20 -89.5735
21 -89.9279 22 -89.5763 23 -89.6318 24 -89.5790 25 -89.5929
26 -89.8588 27 -89.7039 28 -89.4302 29 -89.9263 30 -89.4481
31 -89.9189 32 -89.5589 33 -89.5956 34 -89.5587 35 -89.6362
36 -89.6651 37 -89.8401 38 -89.5878 39 -89.9159 40 -89.5964
41 -89.9244 42 -90.4952 43 -76.5707 44 -76.5836 45 -76.7195
46 -76.7248 47 -76.5079 48 -76.3365 49 -76.7234 50 -76.7226
51 -76.2856 52 -76.5261 53 -76.7183 54 -76.7243 55 -76.5657
56 -76.5379 57 -76.7252 58 -76.7175 59 -39.7937 60 -40.0303
61 -40.0612 62 -39.7396 63 -40.2616 64 -40.0596 65 -40.0308
66 -40.1131 67 -39.7071 68 -40.0341 69 -40.0608 70 -39.7345
71 -40.0594 72 -40.0275 73 -38.5830 74 -68.4005 75 -80.8368
76 -80.5743 77 -80.5968 78 -81.0534 79 -79.9683 80 -79.6883
E-fermi : -0.5479 XC(G=0): -5.5574 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4080 -0.00000
201 3.4344 -0.00000
202 3.4382 -0.00000
203 3.4543 -0.00000
204 3.4591 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3113 2.00000
2 -25.1655 2.00000
3 -24.6386 2.00000
4 -24.5991 2.00000
5 -24.1144 2.00000
6 -21.3027 2.00000
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10 -21.1938 2.00000
11 -21.1616 2.00000
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20 -20.5391 2.00000
21 -20.3844 2.00000
22 -20.3462 2.00000
23 -16.4509 2.00000
24 -11.5852 2.00000
25 -11.5762 2.00000
26 -10.9874 2.00000
27 -10.9442 2.00000
28 -10.7811 2.00000
29 -10.6899 2.00000
30 -10.5841 2.00000
31 -10.5682 2.00000
32 -10.5403 2.00000
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36 -10.1293 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 -24.6389 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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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 28005.46528-33471.07347 27511.40868 98.05844 -110.00531 -152.05326
Hartree 32440.57969-27201.56857 31524.86517 85.75951 -109.06314 -95.46147
E(xc) -1327.95850 -1329.54962 -1327.36519 0.09076 0.00411 -0.20298
Local -64696.44859 56394.57375-63262.61055 -196.84653 222.83048 223.82907
n-local 896.85839 907.49386 909.52818 -2.41052 1.45775 0.14698
augment -25.87802 -17.39341 -26.44007 1.21312 -0.74032 5.23308
Kinetic 4559.55878 4555.71610 4506.23539 13.84774 -5.08966 17.16360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2663242 -17.2447066 -19.8217395 -0.2874633 -0.6060918 -1.3450004
in kB -2.4881459 -13.1362793 -15.0993527 -0.2189773 -0.4616948 -1.0245637
external PRESSURE = -10.2412593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.835E+00 -.471E+01 -.253E-04 0.143E-04 -.562E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.814E+00 0.466E+01 -.214E-04 0.142E-03 0.762E-04
0.129E+02 -.141E+03 -.134E+02 -.133E+02 0.148E+03 0.137E+02 0.363E+00 -.668E+01 -.247E+00 -.691E-04 -.530E-03 0.132E-03
0.180E+02 -.485E+03 -.230E+02 -.183E+02 0.481E+03 0.237E+02 0.355E+00 0.333E+01 -.579E+00 -.939E-04 -.148E-02 0.242E-03
-.206E+03 -.755E+03 -.498E+02 0.247E+03 0.770E+03 0.416E+02 -.411E+02 -.141E+02 0.820E+01 0.166E-03 -.120E-02 0.447E-04
-.437E+02 -.766E+03 0.327E+03 0.541E+02 0.785E+03 -.370E+03 -.104E+02 -.196E+02 0.427E+02 -.252E-04 -.149E-02 -.317E-04
0.477E+02 -.786E+03 -.322E+03 -.570E+02 0.803E+03 0.365E+03 0.933E+01 -.173E+02 -.436E+02 0.417E-05 -.916E-03 -.734E-05
0.194E+03 -.744E+03 0.538E+02 -.234E+03 0.756E+03 -.483E+02 0.401E+02 -.119E+02 -.555E+01 -.294E-03 -.135E-02 0.366E-03
0.155E+03 -.749E+03 -.201E+03 -.164E+03 0.758E+03 0.213E+03 0.925E+01 -.850E+01 -.117E+02 -.214E-02 0.604E-03 0.356E-02
-.188E+03 -.684E+03 0.252E+03 0.198E+03 0.684E+03 -.264E+03 -.103E+02 -.221E+00 0.129E+02 0.169E-02 -.357E-03 -.193E-02
-----------------------------------------------------------------------------------------------
-.694E+02 0.105E+01 0.593E+01 -.284E-13 -.682E-12 0.568E-13 0.694E+02 -.100E+01 -.594E+01 -.828E-03 -.162E-01 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50108 7.77728 0.68550 0.000187 -0.008672 0.011216
6.50132 9.75608 4.82067 -0.003545 -0.014506 0.007096
0.75294 7.77460 2.09388 -0.003107 -0.009113 -0.010897
0.75192 9.70434 3.44846 -0.006615 -0.026282 -0.001917
6.55053 13.69668 4.72367 -0.019748 -0.053434 -0.043905
0.78833 13.60312 3.33604 0.005973 0.012002 0.031500
6.51951 11.61060 0.70189 -0.014938 -0.003444 -0.003207
6.47447 5.80409 4.79122 0.002023 -0.001081 -0.002337
0.76064 11.60386 2.09168 0.023193 0.008419 0.020997
0.72648 5.78593 3.40494 0.001507 0.005746 -0.001560
2.57073 16.61853 5.69524 0.053467 -0.007839 0.027313
6.50375 7.79095 6.11820 -0.002238 -0.008908 -0.005631
6.50940 9.71499 10.17571 -0.002779 -0.034751 0.001050
0.75706 7.80028 7.51549 -0.003380 -0.014031 -0.009132
0.76023 9.77570 8.80206 0.010195 -0.006146 -0.001325
6.52315 13.60668 10.28870 0.014515 -0.006937 -0.018689
0.77445 13.70639 8.93095 0.004764 -0.041614 0.002283
6.51351 11.74963 6.10044 -0.001966 -0.001357 0.017303
6.47469 5.78509 10.21511 0.001470 0.009736 0.006089
0.75673 11.76969 7.51371 0.004192 0.028393 0.011349
0.72819 5.80649 8.83131 -0.000072 -0.002306 0.003762
2.66815 7.77331 0.68567 0.006031 -0.000548 0.013015
2.67156 9.74851 4.81360 0.003428 0.012287 0.011780
4.58455 7.77600 2.09299 0.004049 -0.003441 -0.009082
4.58953 9.70952 3.44382 0.007332 -0.028852 -0.008456
2.71513 13.64563 4.69116 0.014214 -0.044829 -0.018424
4.64540 13.61364 3.33807 -0.025336 0.007793 0.026651
2.68047 11.59605 0.72531 0.007574 0.009853 -0.033631
2.64289 5.80201 4.79019 0.003503 -0.009195 -0.004860
4.61011 11.61203 2.08612 -0.026640 0.023220 0.046000
4.55846 5.78680 3.40461 0.006137 0.013017 -0.004646
2.67102 7.78779 6.11546 0.001261 -0.012245 0.002634
2.67319 9.71157 10.17965 0.004887 -0.018454 0.007920
4.58653 7.79127 7.51340 0.004285 -0.005971 0.000857
4.59132 9.75948 8.80696 -0.005963 -0.000139 0.000602
2.67882 13.58448 10.31277 -0.016681 0.005850 -0.012495
4.58707 13.63684 8.94603 -0.026459 -0.039842 0.024195
2.67279 11.73084 6.10810 0.005127 0.028244 0.006465
2.64279 5.78296 10.21646 0.002629 0.004286 0.005841
4.59522 11.73874 7.50430 -0.001635 0.018981 0.003530
4.55812 5.80252 8.83158 0.003915 -0.006984 0.004510
4.59258 16.65498 8.06068 -0.070584 0.010585 -0.094490
2.72754 15.00272 5.63519 0.035954 -0.039785 -0.009043
0.85092 14.93350 2.30272 0.005469 -0.003822 0.007106
2.55987 4.50419 5.86665 -0.001432 -0.005219 0.001663
0.64249 4.47696 2.34138 -0.000771 0.000790 0.001003
2.77461 14.91047 0.50783 0.021898 -0.006700 0.002248
0.91301 15.14381 8.11865 0.006135 -0.015488 0.009848
2.55909 4.47609 0.44490 -0.001686 -0.003571 -0.001157
0.64461 4.51575 7.74606 -0.002432 -0.000046 0.000739
6.49917 15.05726 5.66426 0.053806 0.099089 0.004381
4.70487 14.93371 2.29510 0.008764 -0.015544 0.005490
6.39056 4.50713 5.86882 -0.000766 -0.000002 0.000861
4.47532 4.47752 2.34123 0.000119 0.004071 0.002123
6.60271 14.93822 0.48103 -0.000916 -0.006537 -0.004531
4.54333 15.03234 8.06763 -0.013957 -0.041897 -0.033742
6.39102 4.47820 0.44391 0.000539 0.004600 -0.003121
4.47525 4.51125 7.74737 -0.001367 -0.007023 0.001225
0.08753 15.02758 1.64793 -0.009276 0.000469 0.005927
7.15105 4.42453 6.52107 0.004012 0.000659 0.001824
1.40061 4.38922 1.68873 0.003277 0.002734 0.001299
2.00771 15.03285 1.15224 -0.005415 -0.019117 -0.003913
0.15291 15.74687 8.01000 -0.070799 0.011788 0.003686
7.14885 4.39128 1.09720 0.001551 0.003124 -0.001491
1.40567 4.42866 7.09496 0.003547 0.003278 0.000269
7.20489 15.73941 5.61299 -0.092047 -0.073369 0.000428
3.93002 15.03067 1.65318 -0.003666 0.001744 0.004198
3.32014 4.42012 6.51872 0.003490 0.001885 0.002979
5.23321 4.39120 1.68810 0.001827 0.001331 0.000670
5.83640 15.03918 1.13338 -0.005128 0.008742 0.011564
3.31717 4.39025 1.09799 0.001775 0.000920 -0.000394
5.23628 4.42760 7.09574 0.003317 -0.000854 -0.000886
3.45253 18.32674 6.96560 0.011170 0.054919 -0.013951
3.51132 17.28701 6.92533 -0.043718 0.006520 0.053945
6.13034 17.06099 7.79694 -0.000106 0.015777 0.036543
2.90058 17.23143 4.25916 0.007228 -0.002144 0.003603
4.29290 17.21280 9.52776 0.012699 0.012575 -0.030939
0.98592 16.91794 5.86812 0.073597 0.066975 -0.033761
3.40857 20.06514 7.04756 0.006891 0.036460 -0.013329
4.41629 19.87994 5.77746 0.022248 0.115178 -0.022638
-----------------------------------------------------------------------------------
total drift: 0.043210 0.036151 -0.010963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3990376735 eV
energy without entropy= -444.3794137391 energy(sigma->0) = -444.39249636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.704 0.927 0.165 1.796
6 0.709 0.929 0.151 1.789
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.483 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.924 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.165 1.788
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.931 0.152 1.793
37 0.704 0.921 0.167 1.792
38 0.724 0.921 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.071
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.980 0.005 4.220
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.232
79 1.503 3.558 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 758.353
User time (sec): 756.570
System time (sec): 1.784
Elapsed time (sec): 758.540
Maximum memory used (kb): 1574060.
Average memory used (kb): N/A
Minor page faults: 172853
Major page faults: 0
Voluntary context switches: 8650