iterations/neb0_image05_iter73_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 2024.09.20 00:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.34 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 9 2.35 30 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.190- 4 2.35 7 2.35 28 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.59 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 14 2.36 34 2.36 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.34 35 2.34 1 2.37
14 0.099 0.309 0.693- 15 2.36 12 2.36 32 2.36 21 2.39
15 0.099 0.387 0.813- 13 2.34 33 2.35 14 2.36 20 2.38
16 0.853 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.850 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.34 23 2.35 24 2.36
26 0.352 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.606 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
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 2.36 14 2.36 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.36 32 2.36 41 2.39
35 0.599 0.386 0.813- 13 2.34 33 2.35 34 2.36 40 2.38
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.600 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.39
38 0.348 0.463 0.565- 40 2.36 20 2.36 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 18 2.36 38 2.36 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.346 0.593 0.514- 11 1.59 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.69
48 0.132 0.599 0.756- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 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 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.743- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 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 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.01
66 0.935 0.621 0.514- 51 0.97
67 0.513 0.593 0.154- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.413 0.758 0.670- 79 0.94
74 0.488 0.686 0.612- 80 1.46 11 1.76 42 1.77
75 0.805 0.676 0.719- 42 1.59
76 0.352 0.681 0.382- 11 1.59
77 0.536 0.686 0.859- 42 1.59
78 0.139 0.672 0.562- 11 1.61
79 0.408 0.794 0.687- 73 0.94
80 0.618 0.710 0.531- 74 1.46
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)
0.848792800 0.307683820 0.063723260
0.849278840 0.385119500 0.444155690
0.098776060 0.307421090 0.192576520
0.098214600 0.383641620 0.318155000
0.854517360 0.539774640 0.436400960
0.101283900 0.536591810 0.307377840
0.850121290 0.459305750 0.062967980
0.845232960 0.229654380 0.442025660
0.098027210 0.458384290 0.190405000
0.095051090 0.228981270 0.314192300
0.331471890 0.655736290 0.515732650
0.849332640 0.307889540 0.565327170
0.849567540 0.384003930 0.937877500
0.099314340 0.308673190 0.693145020
0.099486960 0.386592590 0.813168060
0.852636570 0.538433540 0.947588810
0.106486970 0.541045490 0.826275660
0.850184730 0.463499330 0.564458410
0.845242860 0.229014590 0.942437250
0.098771280 0.465314570 0.693367150
0.095455090 0.229968800 0.815013060
0.348940120 0.307457980 0.063762630
0.349100690 0.385035680 0.442706920
0.598908230 0.307726020 0.192824670
0.600226580 0.383930010 0.318507140
0.352445850 0.536846510 0.430366650
0.606311190 0.537521680 0.309032020
0.351395830 0.457912340 0.068384740
0.345064360 0.229610880 0.441812830
0.603210010 0.458884940 0.191650230
0.595179720 0.229183230 0.314236630
0.348765840 0.307857240 0.564726810
0.349226970 0.383886030 0.938593560
0.598779560 0.308315030 0.692606040
0.599290760 0.385967970 0.813456940
0.353611500 0.536303930 0.952873580
0.600009570 0.539138230 0.824434140
0.348444970 0.462926590 0.565323770
0.345273570 0.228881970 0.942641710
0.599789970 0.464022940 0.691424310
0.595117900 0.229691450 0.814958240
0.606476090 0.658586220 0.736450360
0.345773930 0.593063820 0.513882980
0.110258940 0.589889630 0.213250420
0.334437750 0.178222850 0.540943570
0.084223120 0.177184510 0.216178070
0.364471000 0.589230590 0.047600250
0.131896520 0.599216280 0.756352100
0.334352870 0.177183990 0.040908730
0.084602580 0.178987900 0.714733380
0.851054520 0.593193970 0.527936950
0.612939150 0.590359210 0.214142740
0.834402260 0.178250740 0.541149880
0.584473050 0.177385830 0.216187900
0.859926520 0.590869180 0.043919590
0.590372990 0.595843610 0.742841510
0.834371690 0.177300110 0.040692560
0.584480450 0.178636030 0.714874090
0.011666920 0.593436550 0.152182550
0.933458730 0.175172480 0.601519450
0.183032060 0.173795690 0.155839630
0.263401440 0.593654650 0.106098980
0.030322600 0.619648530 0.732905840
0.933111100 0.173885770 0.101086630
0.183800570 0.175558270 0.654567190
0.935349240 0.621208650 0.514382660
0.513066370 0.593418150 0.153539630
0.433568980 0.174991410 0.601164060
0.683225840 0.174041780 0.155806220
0.761230020 0.593921510 0.105129460
0.433154510 0.173916850 0.101298280
0.683661940 0.175355290 0.654640690
0.412857240 0.757502220 0.669922070
0.488360020 0.685885430 0.611555300
0.804830710 0.675924000 0.719089070
0.351787600 0.680562720 0.381763580
0.536268700 0.685668610 0.859051790
0.139236880 0.671612410 0.562130270
0.407705610 0.793905310 0.686714330
0.618091850 0.710132890 0.531124000
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)
0.84879280 0.30768382 0.06372326
0.84927884 0.38511950 0.44415569
0.09877606 0.30742109 0.19257652
0.09821460 0.38364162 0.31815500
0.85451736 0.53977464 0.43640096
0.10128390 0.53659181 0.30737784
0.85012129 0.45930575 0.06296798
0.84523296 0.22965438 0.44202566
0.09802721 0.45838429 0.19040500
0.09505109 0.22898127 0.31419230
0.33147189 0.65573629 0.51573265
0.84933264 0.30788954 0.56532717
0.84956754 0.38400393 0.93787750
0.09931434 0.30867319 0.69314502
0.09948696 0.38659259 0.81316806
0.85263657 0.53843354 0.94758881
0.10648697 0.54104549 0.82627566
0.85018473 0.46349933 0.56445841
0.84524286 0.22901459 0.94243725
0.09877128 0.46531457 0.69336715
0.09545509 0.22996880 0.81501306
0.34894012 0.30745798 0.06376263
0.34910069 0.38503568 0.44270692
0.59890823 0.30772602 0.19282467
0.60022658 0.38393001 0.31850714
0.35244585 0.53684651 0.43036665
0.60631119 0.53752168 0.30903202
0.35139583 0.45791234 0.06838474
0.34506436 0.22961088 0.44181283
0.60321001 0.45888494 0.19165023
0.59517972 0.22918323 0.31423663
0.34876584 0.30785724 0.56472681
0.34922697 0.38388603 0.93859356
0.59877956 0.30831503 0.69260604
0.59929076 0.38596797 0.81345694
0.35361150 0.53630393 0.95287358
0.60000957 0.53913823 0.82443414
0.34844497 0.46292659 0.56532377
0.34527357 0.22888197 0.94264171
0.59978997 0.46402294 0.69142431
0.59511790 0.22969145 0.81495824
0.60647609 0.65858622 0.73645036
0.34577393 0.59306382 0.51388298
0.11025894 0.58988963 0.21325042
0.33443775 0.17822285 0.54094357
0.08422312 0.17718451 0.21617807
0.36447100 0.58923059 0.04760025
0.13189652 0.59921628 0.75635210
0.33435287 0.17718399 0.04090873
0.08460258 0.17898790 0.71473338
0.85105452 0.59319397 0.52793695
0.61293915 0.59035921 0.21414274
0.83440226 0.17825074 0.54114988
0.58447305 0.17738583 0.21618790
0.85992652 0.59086918 0.04391959
0.59037299 0.59584361 0.74284151
0.83437169 0.17730011 0.04069256
0.58448045 0.17863603 0.71487409
0.01166692 0.59343655 0.15218255
0.93345873 0.17517248 0.60151945
0.18303206 0.17379569 0.15583963
0.26340144 0.59365465 0.10609898
0.03032260 0.61964853 0.73290584
0.93311110 0.17388577 0.10108663
0.18380057 0.17555827 0.65456719
0.93534924 0.62120865 0.51438266
0.51306637 0.59341815 0.15353963
0.43356898 0.17499141 0.60116406
0.68322584 0.17404178 0.15580622
0.76123002 0.59392151 0.10512946
0.43315451 0.17391685 0.10129828
0.68366194 0.17535529 0.65464069
0.41285724 0.75750222 0.66992207
0.48836002 0.68588543 0.61155530
0.80483071 0.67592400 0.71908907
0.35178760 0.68056272 0.38176358
0.53626870 0.68566861 0.85905179
0.13923688 0.67161241 0.56213027
0.40770561 0.79390531 0.68671433
0.61809185 0.71013289 0.53112400
position of ions in cartesian coordinates (Angst):
6.50438411 7.79246196 0.69058554
6.50810868 9.75361348 4.81343069
0.75693083 7.78580801 2.08700182
0.75262830 9.71618440 3.44792846
6.54825198 13.67044049 4.72939067
0.77614865 13.58983150 3.33113357
6.51456446 11.63246929 0.68240037
6.47710470 5.81627276 4.79034700
0.75119231 11.60913221 2.06346849
0.72838601 5.79922544 3.40498365
2.54010224 16.60730843 5.58912882
6.50852095 7.79767207 6.12659753
6.51032102 9.72536033 10.16402232
0.76105572 7.81751894 7.51179280
0.76237852 9.79092125 8.81251369
6.53383930 13.63647552 10.26926631
0.81602030 13.70262629 8.95456416
6.51505060 11.73867673 6.11718255
6.47718056 5.80006931 10.21343751
0.75689420 11.78464986 7.51420008
0.73148190 5.82423582 8.83250843
2.67396303 7.78674229 0.69101220
2.67519350 9.75149064 4.79773000
4.58949366 7.79353073 2.08969108
4.59959631 9.72348822 3.45174469
2.70082779 13.59628208 4.66399528
4.64622328 13.61338157 3.34906035
2.69278138 11.59717951 0.74110321
2.64426270 5.81517107 4.78804051
4.62245863 11.62181177 2.07696337
4.56092171 5.80434032 3.40546406
2.67262751 7.79685403 6.12009127
2.67616119 9.72237437 10.17178244
4.58850765 7.80844811 7.50595173
4.59242502 9.77510200 8.81564436
2.70976029 13.58254059 10.32653873
4.59793334 13.65432264 8.93460713
2.67016865 11.72417140 6.12656068
2.64586589 5.79671055 10.21565330
4.59625052 11.75193778 7.49314502
4.56044798 5.81721160 8.83191434
4.64748693 16.67948632 7.98110403
2.64970020 15.02005292 5.56908346
0.84492528 14.93966275 2.31105025
2.56282992 4.51370754 5.86234611
0.64541019 4.48741034 2.34277795
2.79297772 14.92297177 0.51585629
1.01073622 15.17587135 8.19678436
2.56217948 4.48739717 0.44333854
0.64831803 4.53308335 7.74575147
6.52171589 15.02334912 5.72138999
4.69701400 14.95155542 2.32072055
6.39410796 4.51441389 5.86458195
4.47887543 4.49250901 2.34288448
6.58970292 14.96447103 0.47596802
4.52408726 15.09045444 8.05036658
6.39387370 4.49033805 0.44099585
4.47893214 4.52417182 7.74727638
0.08940477 15.02949275 1.64924186
7.15318759 4.43645326 6.51882267
1.40259298 4.40158440 1.68887459
2.01847157 15.03501640 1.14982223
0.23236512 15.69334260 7.94269114
7.15052367 4.40386579 1.09550209
1.40848215 4.44622386 7.09371483
7.16767476 15.73285451 5.57449863
3.93167890 15.02902675 1.66394889
3.32248245 4.43186745 6.51497122
5.23562793 4.40781693 1.68851252
5.83338177 15.04177495 1.13931529
3.31930633 4.40465293 1.09779580
5.23896981 4.44108315 7.09451136
3.16376632 19.18465272 7.26011965
3.74235167 17.37087158 6.62758379
6.16749821 17.11858641 7.79295521
2.69578356 17.23606756 4.13727117
4.10948067 17.36538035 9.30976760
1.06698614 17.00939022 6.09195189
3.12428886 20.10660466 7.44210174
4.73649966 17.98496760 5.75592888
--------------------------------------------------------------------------------------------------------
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 810192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9177. 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 2336
Maximum index for augmentation-charges 4212 (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 : 1704
total energy-change (2. order) : 0.2093109E+04 (-0.1161526E+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 = 23169.66482333
-Hartree energ DENC = -37343.05012896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38458956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01304728
eigenvalues EBANDS = -543.96487296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.10871658 eV
energy without entropy = 2093.12176386 energy(sigma->0) = 2093.11306567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2232922E+04 (-0.2142302E+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 = 23169.66482333
-Hartree energ DENC = -37343.05012896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38458956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00418736
eigenvalues EBANDS = -2776.90423314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.81340896 eV
energy without entropy = -139.81759632 energy(sigma->0) = -139.81480475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3227555E+03 (-0.3195104E+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 = 23169.66482333
-Hartree energ DENC = -37343.05012896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38458956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327129
eigenvalues EBANDS = -3099.65884896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.56894084 eV
energy without entropy = -462.57221214 energy(sigma->0) = -462.57003127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1250561E+02 (-0.1244274E+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 = 23169.66482333
-Hartree energ DENC = -37343.05012896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38458956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359222
eigenvalues EBANDS = -3112.16477958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.07455054 eV
energy without entropy = -475.07814276 energy(sigma->0) = -475.07574795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4713302E+00 (-0.4708193E+00)
number of electron 325.9999932 magnetization
augmentation part 11.8423871 magnetization
Broyden mixing:
rms(total) = 0.42261E+01 rms(broyden)= 0.42221E+01
rms(prec ) = 0.43804E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37343.05012896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38458956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360676
eigenvalues EBANDS = -3112.63612429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.54588071 eV
energy without entropy = -475.54948747 energy(sigma->0) = -475.54708297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2940780E+02 (-0.1263434E+02)
number of electron 325.9999936 magnetization
augmentation part 9.5079605 magnetization
Broyden mixing:
rms(total) = 0.24934E+01 rms(broyden)= 0.24925E+01
rms(prec ) = 0.25198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37738.17244749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33675671
PAW double counting = 19931.14779828 -19261.73566421
entropy T*S EENTRO = 0.00415775
eigenvalues EBANDS = -2707.26537540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13807681 eV
energy without entropy = -446.14223457 energy(sigma->0) = -446.13946273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1498393E+00 (-0.1575441E+01)
number of electron 325.9999938 magnetization
augmentation part 8.9491566 magnetization
Broyden mixing:
rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
1.1965 1.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37807.50962403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23087427
PAW double counting = 28345.58847799 -27676.27015618
entropy T*S EENTRO = 0.00344978
eigenvalues EBANDS = -2643.87763547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28791611 eV
energy without entropy = -446.29136589 energy(sigma->0) = -446.28906603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4983591E+00 (-0.1811326E+00)
number of electron 325.9999937 magnetization
augmentation part 9.1674826 magnetization
Broyden mixing:
rms(total) = 0.45051E+00 rms(broyden)= 0.45047E+00
rms(prec ) = 0.46378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0399 1.0399 2.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37823.39924114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19381347
PAW double counting = 31718.58007854 -31049.03969679
entropy T*S EENTRO = 0.00327225
eigenvalues EBANDS = -2629.67448084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78955696 eV
energy without entropy = -445.79282921 energy(sigma->0) = -445.79064771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4559085E-01 (-0.5171922E-01)
number of electron 325.9999937 magnetization
augmentation part 9.2240780 magnetization
Broyden mixing:
rms(total) = 0.84728E-01 rms(broyden)= 0.84699E-01
rms(prec ) = 0.89834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.4989 1.0951 1.0951 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37871.39193056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35901797
PAW double counting = 34787.94394580 -34118.61744211
entropy T*S EENTRO = 0.00330101
eigenvalues EBANDS = -2585.58755576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74396611 eV
energy without entropy = -445.74726712 energy(sigma->0) = -445.74506645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8923764E-02 (-0.1259191E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1813863 magnetization
Broyden mixing:
rms(total) = 0.49966E-01 rms(broyden)= 0.49923E-01
rms(prec ) = 0.53438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.3844 1.7770 1.0029 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37882.54121626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10565519
PAW double counting = 35162.87240570 -34493.49386353
entropy T*S EENTRO = 0.00329154
eigenvalues EBANDS = -2575.24586005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75288988 eV
energy without entropy = -445.75618141 energy(sigma->0) = -445.75398705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4021956E-02 (-0.1999992E-02)
number of electron 325.9999937 magnetization
augmentation part 9.1959903 magnetization
Broyden mixing:
rms(total) = 0.18044E-01 rms(broyden)= 0.18030E-01
rms(prec ) = 0.21491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.5473 1.9837 1.1514 0.9846 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37881.67493929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96888926
PAW double counting = 35002.27533597 -34332.77376543
entropy T*S EENTRO = 0.00327401
eigenvalues EBANDS = -2576.10240389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75691183 eV
energy without entropy = -445.76018584 energy(sigma->0) = -445.75800317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2326138E-02 (-0.5887542E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1984946 magnetization
Broyden mixing:
rms(total) = 0.10950E-01 rms(broyden)= 0.10946E-01
rms(prec ) = 0.13887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.7862 2.4503 0.9544 1.1162 1.1162 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37884.83606597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15158570
PAW double counting = 35009.34321008 -34339.84113577
entropy T*S EENTRO = 0.00327252
eigenvalues EBANDS = -2573.12680207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75923797 eV
energy without entropy = -445.76251049 energy(sigma->0) = -445.76032881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2230063E-02 (-0.3041882E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1923077 magnetization
Broyden mixing:
rms(total) = 0.65828E-02 rms(broyden)= 0.65766E-02
rms(prec ) = 0.87300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
2.6812 2.2709 1.1219 1.0308 1.1196 1.1196 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37886.97937628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24928350
PAW double counting = 34991.53465776 -34322.02525452
entropy T*S EENTRO = 0.00326758
eigenvalues EBANDS = -2571.09074360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76146803 eV
energy without entropy = -445.76473561 energy(sigma->0) = -445.76255723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7863879E-03 (-0.4536439E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1948367 magnetization
Broyden mixing:
rms(total) = 0.44511E-02 rms(broyden)= 0.44494E-02
rms(prec ) = 0.67920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
2.8136 2.2859 1.5390 1.1192 1.1192 1.0217 1.0217 0.9708 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37886.86404851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24038859
PAW double counting = 34986.08374399 -34316.57721954
entropy T*S EENTRO = 0.00326785
eigenvalues EBANDS = -2571.19508433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76225442 eV
energy without entropy = -445.76552227 energy(sigma->0) = -445.76334370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2036584E-02 (-0.4370492E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1944229 magnetization
Broyden mixing:
rms(total) = 0.29037E-02 rms(broyden)= 0.29017E-02
rms(prec ) = 0.45414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.3596 2.3577 2.3267 1.0186 1.0186 1.0787 1.0787 1.1104 0.8835 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.62370832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27244638
PAW double counting = 34974.38502599 -34304.88734106
entropy T*S EENTRO = 0.00326719
eigenvalues EBANDS = -2570.46067872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76429100 eV
energy without entropy = -445.76755819 energy(sigma->0) = -445.76538007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2072802E-02 (-0.3318296E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1953204 magnetization
Broyden mixing:
rms(total) = 0.26344E-02 rms(broyden)= 0.26333E-02
rms(prec ) = 0.33229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
3.8978 2.5900 2.3405 1.0157 1.0157 1.0580 1.0580 1.0150 1.0150 1.0182
0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.94399547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27967665
PAW double counting = 34965.40605332 -34295.91044474
entropy T*S EENTRO = 0.00326611
eigenvalues EBANDS = -2570.14761721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76636381 eV
energy without entropy = -445.76962992 energy(sigma->0) = -445.76745251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1097969E-02 (-0.2548575E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1968476 magnetization
Broyden mixing:
rms(total) = 0.19067E-02 rms(broyden)= 0.19052E-02
rms(prec ) = 0.22597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
4.2498 2.5918 2.3622 1.2436 1.2436 1.0474 1.0474 1.0963 0.9760 0.9760
0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.82931319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27351714
PAW double counting = 34969.19872772 -34299.70024546
entropy T*S EENTRO = 0.00326598
eigenvalues EBANDS = -2570.26011149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76746178 eV
energy without entropy = -445.77072775 energy(sigma->0) = -445.76855043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4627567E-03 (-0.9325597E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1963770 magnetization
Broyden mixing:
rms(total) = 0.17217E-02 rms(broyden)= 0.17205E-02
rms(prec ) = 0.19381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
5.0621 2.7357 2.1642 2.1642 1.0407 1.0407 1.0145 1.0145 1.0313 1.0313
1.0590 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.76692558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27540017
PAW double counting = 34978.04464483 -34308.54604334
entropy T*S EENTRO = 0.00326594
eigenvalues EBANDS = -2570.32496409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76792453 eV
energy without entropy = -445.77119047 energy(sigma->0) = -445.76901318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2689396E-03 (-0.3951824E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1961891 magnetization
Broyden mixing:
rms(total) = 0.90554E-03 rms(broyden)= 0.90510E-03
rms(prec ) = 0.10481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
6.1758 3.0117 2.3621 2.3621 1.0753 1.0753 0.9608 0.9608 1.0121 1.0121
0.9620 0.9620 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.63706187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27265174
PAW double counting = 34981.16972742 -34311.67101708
entropy T*S EENTRO = 0.00326623
eigenvalues EBANDS = -2570.45245744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76819347 eV
energy without entropy = -445.77145970 energy(sigma->0) = -445.76928221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1225387E-03 (-0.3649365E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1960573 magnetization
Broyden mixing:
rms(total) = 0.68930E-03 rms(broyden)= 0.68851E-03
rms(prec ) = 0.76607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
6.4292 3.0583 2.4207 2.2847 1.0205 1.0205 1.0190 1.0190 1.1342 1.1342
0.9847 0.9847 0.9520 0.9520 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.51067579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27053044
PAW double counting = 34982.84246831 -34313.34362821
entropy T*S EENTRO = 0.00326642
eigenvalues EBANDS = -2570.57697471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76831601 eV
energy without entropy = -445.77158243 energy(sigma->0) = -445.76940482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4231134E-04 (-0.6649533E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1959345 magnetization
Broyden mixing:
rms(total) = 0.45220E-03 rms(broyden)= 0.45201E-03
rms(prec ) = 0.51571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
6.9699 3.0829 2.3890 2.3890 1.3351 1.3351 1.0392 1.0392 1.0281 1.0281
0.9438 0.9438 0.9177 0.9177 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.45082905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27033941
PAW double counting = 34982.27852050 -34312.77950293
entropy T*S EENTRO = 0.00326641
eigenvalues EBANDS = -2570.63685021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76835832 eV
energy without entropy = -445.77162474 energy(sigma->0) = -445.76944713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3642718E-04 (-0.4524206E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1959254 magnetization
Broyden mixing:
rms(total) = 0.32067E-03 rms(broyden)= 0.32054E-03
rms(prec ) = 0.37229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
7.1986 3.0878 2.4036 2.4036 1.6244 1.0016 1.0016 1.0210 1.0210 1.1050
1.1050 1.1319 1.1319 0.9637 0.9637 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.38612654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26986962
PAW double counting = 34980.93450540 -34311.43505003
entropy T*S EENTRO = 0.00326638
eigenvalues EBANDS = -2570.70155713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76839475 eV
energy without entropy = -445.77166113 energy(sigma->0) = -445.76948354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3007879E-04 (-0.1862386E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1959004 magnetization
Broyden mixing:
rms(total) = 0.21037E-03 rms(broyden)= 0.21031E-03
rms(prec ) = 0.24791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
7.5600 3.6335 2.6896 2.3253 2.3253 1.0421 1.0421 1.2246 1.2246 0.9508
0.9508 1.0188 1.0188 1.1495 0.9452 0.9452 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.32299744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26995126
PAW double counting = 34979.76641683 -34310.26723360
entropy T*S EENTRO = 0.00326636
eigenvalues EBANDS = -2570.76452577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76842483 eV
energy without entropy = -445.77169118 energy(sigma->0) = -445.76951361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2319292E-04 (-0.2729898E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1959354 magnetization
Broyden mixing:
rms(total) = 0.14101E-03 rms(broyden)= 0.14082E-03
rms(prec ) = 0.15703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
7.6909 3.7921 2.8200 2.3415 2.3415 1.0277 1.0277 1.1855 1.1855 0.9882
0.9882 1.0457 1.0457 0.9711 0.9711 1.0027 0.8409 0.8409 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.24163988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26913915
PAW double counting = 34978.98591332 -34309.48689352
entropy T*S EENTRO = 0.00326632
eigenvalues EBANDS = -2570.84493095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76844802 eV
energy without entropy = -445.77171434 energy(sigma->0) = -445.76953679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5246879E-05 (-0.1103539E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1959354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23169.66482333
-Hartree energ DENC = -37887.22428470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26917119
PAW double counting = 34979.08914150 -34309.59006660
entropy T*S EENTRO = 0.00326631
eigenvalues EBANDS = -2570.86237850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76845327 eV
energy without entropy = -445.77171958 energy(sigma->0) = -445.76954204
--------------------------------------------------------------------------------------------------------
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 -89.2900 2 -89.3331 3 -89.2828 4 -89.3127 5 -89.6093
6 -89.5722 7 -89.2128 8 -89.6441 9 -89.2013 10 -89.6372
11 -91.3307 12 -89.2547 13 -89.3061 14 -89.2677 15 -89.3490
16 -89.5930 17 -89.5677 18 -89.3267 19 -89.6396 20 -89.3351
21 -89.6459 22 -89.2833 23 -89.3603 24 -89.2849 25 -89.3067
26 -89.7944 27 -89.5547 28 -89.1753 29 -89.6437 30 -89.1943
31 -89.6382 32 -89.2648 33 -89.3084 34 -89.2688 35 -89.3577
36 -89.5261 37 -89.8406 38 -89.3676 39 -89.6340 40 -89.3899
41 -89.6467 42 -91.2561 43 -76.8962 44 -76.4894 45 -76.4561
46 -76.4592 47 -76.4494 48 -76.3491 49 -76.4592 50 -76.4574
51 -76.4282 52 -76.4263 53 -76.4513 54 -76.4609 55 -76.4926
56 -76.9011 57 -76.4636 58 -76.4542 59 -39.7391 60 -39.7708
61 -39.8009 62 -39.7117 63 -40.4411 64 -39.8033 65 -39.7707
66 -40.5528 67 -39.6143 68 -39.7789 69 -39.8042 70 -39.7098
71 -39.8008 72 -39.7678 73 -39.9195 74 -70.9082 75 -81.5344
76 -81.3086 77 -81.2458 78 -81.6988 79 -79.3929 80 -81.7347
E-fermi : -0.0741 XC(G=0): -5.5323 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1798 2.00000
2 -25.9591 2.00000
3 -25.7994 2.00000
4 -25.3675 2.00000
5 -25.3052 2.00000
6 -23.8270 2.00000
7 -21.2534 2.00000
8 -21.1906 2.00000
9 -21.1473 2.00000
10 -21.0211 2.00000
11 -20.9241 2.00000
12 -20.7407 2.00000
13 -20.6859 2.00000
14 -20.6658 2.00000
15 -20.6620 2.00000
16 -20.6610 2.00000
17 -20.6586 2.00000
18 -20.6537 2.00000
19 -20.6481 2.00000
20 -20.2240 2.00000
21 -20.1625 2.00000
22 -20.1283 2.00000
23 -16.3594 2.00000
24 -11.8832 2.00000
25 -11.2655 2.00000
26 -11.0587 2.00000
27 -10.8151 2.00000
28 -10.7543 2.00000
29 -10.6142 2.00000
30 -10.3417 2.00000
31 -10.3001 2.00000
32 -10.1975 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
19.128 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 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 29370.82540-34758.12903 28556.90276 56.31292 -15.80883 -82.84803
Hartree 33762.20291-28493.98939 32618.91836 1.34600 26.22213 -7.11941
E(xc) -1329.05594 -1330.20128 -1327.98434 0.23953 -0.09438 -0.26345
Local -67387.60831 58990.21892-65412.84184 -51.40599 -21.67234 68.80276
n-local 904.67527 905.48191 904.48984 1.50158 -2.99720 -0.66634
augment -25.38623 -20.18781 -22.16816 -0.97717 1.04843 3.03836
Kinetic 4560.98382 4544.83884 4518.21658 -7.05883 12.75894 18.61723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1935706 -17.4112017 -19.9101497 -0.0419560 -0.5432542 -0.4388868
in kB 0.9092110 -13.2631082 -15.1666998 -0.0319603 -0.4138278 -0.3343252
external PRESSURE = -9.1735323 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)
-----------------------------------------------------------------------------------
6.50438 7.79246 0.69059 -0.002074 -0.003253 -0.012502
6.50811 9.75361 4.81343 0.016251 0.010596 0.045575
0.75693 7.78581 2.08700 -0.002922 0.007637 0.012066
0.75263 9.71618 3.44793 0.005705 -0.013034 -0.037352
6.54825 13.67044 4.72939 -0.009400 0.021687 0.018106
0.77615 13.58983 3.33113 -0.044721 -0.002538 -0.063090
6.51456 11.63247 0.68240 -0.020092 -0.054839 0.031475
6.47710 5.81627 4.79035 -0.002376 0.001058 0.008122
0.75119 11.60913 2.06347 0.029940 -0.024970 0.022232
0.72839 5.79923 3.40498 -0.001725 0.007307 -0.005734
2.54010 16.60731 5.58913 0.029300 0.503303 -0.200024
6.50852 7.79767 6.12660 -0.004540 -0.002811 -0.032381
6.51032 9.72536 10.16402 -0.008332 -0.025130 0.037795
0.76106 7.81752 7.51179 0.001544 -0.010055 0.019322
0.76238 9.79092 8.81251 0.014304 -0.014713 -0.041767
6.53384 13.63648 10.26927 0.040060 0.006178 -0.002710
0.81602 13.70263 8.95456 -0.058676 0.003574 -0.001988
6.51505 11.73868 6.11718 0.017331 -0.009849 -0.026650
6.47718 5.80007 10.21344 0.000742 0.017992 0.013691
0.75689 11.78465 7.51420 0.012738 -0.028742 0.020908
0.73148 5.82424 8.83251 0.000558 -0.003903 0.003915
2.67396 7.78674 0.69101 0.001193 0.010603 -0.011207
2.67519 9.75149 4.79773 -0.004059 0.049634 0.054315
4.58949 7.79353 2.08969 0.007441 -0.007231 0.002486
4.59960 9.72349 3.45174 0.002501 -0.017608 -0.037943
2.70083 13.59628 4.66400 -0.023516 0.141783 0.077666
4.64622 13.61338 3.34906 0.007352 0.005277 -0.027189
2.69278 11.59718 0.74110 0.001346 -0.000844 -0.044241
2.64426 5.81517 4.78804 0.005128 -0.006431 0.001051
4.62246 11.62181 2.07696 -0.024584 -0.009857 0.058434
4.56092 5.80434 3.40546 0.004730 0.007219 -0.001465
2.67263 7.79685 6.12009 0.004782 0.016650 -0.032924
2.67616 9.72237 10.17178 0.010842 -0.009860 0.052260
4.58851 7.80845 7.50595 0.005443 -0.009841 0.029309
4.59243 9.77510 8.81564 -0.014519 -0.015848 -0.045403
2.70976 13.58254 10.32654 -0.002610 0.025855 -0.015322
4.59793 13.65432 8.93461 -0.043928 0.099957 -0.026775
2.67017 11.72417 6.12656 -0.009336 0.003815 -0.041316
2.64587 5.79671 10.21565 0.005487 0.010748 0.013173
4.59625 11.75194 7.49315 -0.006776 0.011978 0.035107
4.56045 5.81721 8.83191 0.008202 0.004396 -0.007465
4.64749 16.67949 7.98110 -0.042344 0.341085 -0.085054
2.64970 15.02005 5.56908 0.072286 -0.490139 -0.063760
0.84493 14.93966 2.31105 0.042367 -0.035524 0.045377
2.56283 4.51371 5.86235 -0.003162 -0.008747 0.001224
0.64541 4.48741 2.34278 -0.004257 -0.000831 -0.001871
2.79298 14.92297 0.51586 0.034756 -0.038226 -0.049897
1.01074 15.17587 8.19678 0.241890 -0.160434 0.063029
2.56218 4.48740 0.44334 -0.002399 -0.001849 -0.000913
0.64832 4.53308 7.74575 -0.005560 -0.001940 -0.000657
6.52172 15.02335 5.72139 -0.159032 -0.212247 -0.003732
4.69701 14.95156 2.32072 0.058582 -0.029073 0.045548
6.39411 4.51441 5.86458 -0.001813 -0.001088 -0.000236
4.47888 4.49251 2.34288 -0.002429 0.006814 -0.000747
6.58970 14.96447 0.47597 0.050235 -0.014662 -0.040576
4.52409 15.09045 8.05037 -0.106416 -0.453108 0.151593
6.39387 4.49034 0.44100 -0.001327 0.009682 -0.002496
4.47893 4.52417 7.74728 -0.003321 0.001254 0.000723
0.08940 15.02949 1.64924 -0.040839 0.013473 0.002251
7.15319 4.43645 6.51882 0.004373 0.004506 0.000891
1.40259 4.40158 1.68887 0.003852 0.009215 0.002817
2.01847 15.03502 1.14982 -0.023437 -0.006998 0.031000
0.23237 15.69334 7.94269 -0.270702 0.161811 -0.089953
7.15052 4.40387 1.09550 0.004558 0.010721 -0.003682
1.40848 4.44622 7.09371 0.005458 0.009495 0.002442
7.16767 15.73285 5.57450 0.116885 0.188898 -0.053865
3.93168 15.02903 1.66395 -0.033130 0.005291 -0.000838
3.32248 4.43187 6.51497 0.005174 0.006760 0.004952
5.23563 4.40782 1.68851 0.003645 0.006552 0.000483
5.83338 15.04177 1.13932 -0.043817 0.007782 0.036216
3.31931 4.40465 1.09780 0.002267 0.005221 -0.001602
5.23897 4.44108 7.09451 0.005496 0.005843 0.002214
3.16377 19.18465 7.26012 0.057067 -0.464369 -0.116389
3.74235 17.37087 6.62758 -0.002910 0.002598 0.087558
6.16750 17.11859 7.79296 0.140266 -0.006215 0.139532
2.69578 17.23607 4.13727 0.011468 -0.004737 0.090727
4.10948 17.36538 9.30977 -0.023176 -0.059156 0.032938
1.06699 17.00939 6.09195 0.114250 0.066393 -0.037104
3.12429 20.10660 7.44210 -0.067675 0.411061 0.097672
4.73650 17.98497 5.75593 -0.085865 0.018993 -0.127375
-----------------------------------------------------------------------------------
total drift: 0.046179 0.007161 -0.004854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7684532679 eV
energy without entropy= -445.7717195783 energy(sigma->0) = -445.76954204
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.708
4 0.722 0.935 0.063 1.719
5 0.705 0.924 0.155 1.783
6 0.708 0.933 0.149 1.790
7 0.724 0.946 0.060 1.730
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.959 0.491 2.079
12 0.724 0.930 0.058 1.712
13 0.722 0.936 0.063 1.721
14 0.724 0.928 0.057 1.709
15 0.722 0.928 0.061 1.711
16 0.708 0.929 0.150 1.787
17 0.706 0.926 0.158 1.790
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.708 0.912 0.149 1.770
27 0.708 0.929 0.150 1.788
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.729
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.063 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.928 0.061 1.712
36 0.708 0.935 0.150 1.793
37 0.706 0.908 0.149 1.762
38 0.722 0.928 0.057 1.707
39 0.706 0.917 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.769
42 0.628 0.961 0.495 2.084
43 1.237 2.977 0.005 4.219
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.246 2.941 0.010 4.198
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.938 0.010 4.194
52 1.247 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 2.932 0.009 4.189
56 1.236 2.974 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
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 0.152 0.006 0.000 0.159
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 0.145 0.007 0.001 0.153
74 0.988 2.060 0.019 3.067
75 1.473 3.754 0.006 5.233
76 1.475 3.748 0.006 5.229
77 1.475 3.747 0.006 5.229
78 1.473 3.752 0.005 5.231
79 1.472 3.750 0.008 5.230
80 1.493 3.635 0.010 5.138
--------------------------------------------------
tot 61.80 110.56 5.01 177.37
total amount of memory used by VASP MPI-rank0 810192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9177. 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): 711.340
User time (sec): 709.656
System time (sec): 1.684
Elapsed time (sec): 711.380
Maximum memory used (kb): 1565676.
Average memory used (kb): N/A
Minor page faults: 163287
Major page faults: 0
Voluntary context switches: 7618