iterations/neb0_image06_iter50_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 19:24:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.35 9 2.36
7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.34 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.460 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.40
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 35 2.36 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.60 74 1.80
43 0.355 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.141 0.602 0.768- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 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 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.621 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.520- 51 0.97
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.754 0.656- 79 0.95
74 0.471 0.687 0.619- 80 1.50 11 1.77 42 1.80
75 0.796 0.680 0.717- 42 1.60
76 0.313 0.680 0.386- 11 1.59
77 0.539 0.683 0.867- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.430 0.791 0.666- 73 0.95
80 0.600 0.701 0.520- 74 1.50
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)
0.849116180 0.307631950 0.063397880
0.849810580 0.385183400 0.443972350
0.099067100 0.307451790 0.192219590
0.099114320 0.383564390 0.318271440
0.856420160 0.540603930 0.436879300
0.102758250 0.537568430 0.307256770
0.849785470 0.458922960 0.065951480
0.845334210 0.229713850 0.441988780
0.099776330 0.458642110 0.191931970
0.095172400 0.228972060 0.314060960
0.318403670 0.655565640 0.520698280
0.849409130 0.307991450 0.565444580
0.849516640 0.384184020 0.938374700
0.099352650 0.308975530 0.693553940
0.100097080 0.387415410 0.813370270
0.850372700 0.537733510 0.948120680
0.103752080 0.542269190 0.825856730
0.850986130 0.463821780 0.563344550
0.845330150 0.228960580 0.942423990
0.099823350 0.466475490 0.691843200
0.095527970 0.229988140 0.815151200
0.349114660 0.307643440 0.063447760
0.349100140 0.385572640 0.443559490
0.599090430 0.307735420 0.192245450
0.599899390 0.383818780 0.318784080
0.354631370 0.538042580 0.430085260
0.607895320 0.538962160 0.309147970
0.351621870 0.458484470 0.068599690
0.345224330 0.229585420 0.441792720
0.601870390 0.459504390 0.194101880
0.595338130 0.229281700 0.314151430
0.348885260 0.308081280 0.565010430
0.350066970 0.384337130 0.939153470
0.599008400 0.308373930 0.692942900
0.599454570 0.386295400 0.813162670
0.349855120 0.536368540 0.951943880
0.597386210 0.538928540 0.825113490
0.349696680 0.464079250 0.563988270
0.345501680 0.228939020 0.942569060
0.600492330 0.464427210 0.690542240
0.595322300 0.229663540 0.814919280
0.602150180 0.658773000 0.739167360
0.355310250 0.592962690 0.518884510
0.111339800 0.590135580 0.211523700
0.334598900 0.178067760 0.540623760
0.084240940 0.177139230 0.216125530
0.364393030 0.589184730 0.046436160
0.141175390 0.602431150 0.768417620
0.334379730 0.177278870 0.040937120
0.084592920 0.179182940 0.714363160
0.857777140 0.592482270 0.533151500
0.613732730 0.591336260 0.213129660
0.834342320 0.178260390 0.540952830
0.584603080 0.177526330 0.216025990
0.861040430 0.590258040 0.044095630
0.593667180 0.595505320 0.742834570
0.834499340 0.177302770 0.040783290
0.584486810 0.178673130 0.714675720
0.012230020 0.593209730 0.150326240
0.933404200 0.175237480 0.601319100
0.183086910 0.173830760 0.155807200
0.263837830 0.593657530 0.105498600
0.052194640 0.620505520 0.720123720
0.933320700 0.173955000 0.101114050
0.183925530 0.175732400 0.654328110
0.940420990 0.621137040 0.519983500
0.513679710 0.593758170 0.152328900
0.433581020 0.174843920 0.600963900
0.683427820 0.174177610 0.155709580
0.762068650 0.594025670 0.105001820
0.433235920 0.174025670 0.101257540
0.683667050 0.175447770 0.654444520
0.431830470 0.753827520 0.656385410
0.471361470 0.687276100 0.618676210
0.796208970 0.679630850 0.716916690
0.312945470 0.679989920 0.385863470
0.539438990 0.682621590 0.867491090
0.127008270 0.669430890 0.573137000
0.430058570 0.790984010 0.666166160
0.600397240 0.700868250 0.519906300
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)
0.84911618 0.30763195 0.06339788
0.84981058 0.38518340 0.44397235
0.09906710 0.30745179 0.19221959
0.09911432 0.38356439 0.31827144
0.85642016 0.54060393 0.43687930
0.10275825 0.53756843 0.30725677
0.84978547 0.45892296 0.06595148
0.84533421 0.22971385 0.44198878
0.09977633 0.45864211 0.19193197
0.09517240 0.22897206 0.31406096
0.31840367 0.65556564 0.52069828
0.84940913 0.30799145 0.56544458
0.84951664 0.38418402 0.93837470
0.09935265 0.30897553 0.69355394
0.10009708 0.38741541 0.81337027
0.85037270 0.53773351 0.94812068
0.10375208 0.54226919 0.82585673
0.85098613 0.46382178 0.56334455
0.84533015 0.22896058 0.94242399
0.09982335 0.46647549 0.69184320
0.09552797 0.22998814 0.81515120
0.34911466 0.30764344 0.06344776
0.34910014 0.38557264 0.44355949
0.59909043 0.30773542 0.19224545
0.59989939 0.38381878 0.31878408
0.35463137 0.53804258 0.43008526
0.60789532 0.53896216 0.30914797
0.35162187 0.45848447 0.06859969
0.34522433 0.22958542 0.44179272
0.60187039 0.45950439 0.19410188
0.59533813 0.22928170 0.31415143
0.34888526 0.30808128 0.56501043
0.35006697 0.38433713 0.93915347
0.59900840 0.30837393 0.69294290
0.59945457 0.38629540 0.81316267
0.34985512 0.53636854 0.95194388
0.59738621 0.53892854 0.82511349
0.34969668 0.46407925 0.56398827
0.34550168 0.22893902 0.94256906
0.60049233 0.46442721 0.69054224
0.59532230 0.22966354 0.81491928
0.60215018 0.65877300 0.73916736
0.35531025 0.59296269 0.51888451
0.11133980 0.59013558 0.21152370
0.33459890 0.17806776 0.54062376
0.08424094 0.17713923 0.21612553
0.36439303 0.58918473 0.04643616
0.14117539 0.60243115 0.76841762
0.33437973 0.17727887 0.04093712
0.08459292 0.17918294 0.71436316
0.85777714 0.59248227 0.53315150
0.61373273 0.59133626 0.21312966
0.83434232 0.17826039 0.54095283
0.58460308 0.17752633 0.21602599
0.86104043 0.59025804 0.04409563
0.59366718 0.59550532 0.74283457
0.83449934 0.17730277 0.04078329
0.58448681 0.17867313 0.71467572
0.01223002 0.59320973 0.15032624
0.93340420 0.17523748 0.60131910
0.18308691 0.17383076 0.15580720
0.26383783 0.59365753 0.10549860
0.05219464 0.62050552 0.72012372
0.93332070 0.17395500 0.10111405
0.18392553 0.17573240 0.65432811
0.94042099 0.62113704 0.51998350
0.51367971 0.59375817 0.15232890
0.43358102 0.17484392 0.60096390
0.68342782 0.17417761 0.15570958
0.76206865 0.59402567 0.10500182
0.43323592 0.17402567 0.10125754
0.68366705 0.17544777 0.65444452
0.43183047 0.75382752 0.65638541
0.47136147 0.68727610 0.61867621
0.79620897 0.67963085 0.71691669
0.31294547 0.67998992 0.38586347
0.53943899 0.68262159 0.86749109
0.12700827 0.66943089 0.57313700
0.43005857 0.79098401 0.66616616
0.60039724 0.70086825 0.51990630
position of ions in cartesian coordinates (Angst):
6.50686220 7.79114829 0.68705931
6.51218346 9.75523183 4.81144379
0.75916109 7.78658552 2.08313367
0.75952295 9.71422845 3.44919035
6.56283333 13.69144325 4.73457456
0.78744675 13.61456557 3.32982150
6.51199104 11.62277467 0.71473334
6.47788058 5.81777891 4.78994733
0.76459599 11.61566181 2.08001666
0.72931562 5.79899219 3.40356028
2.43995916 16.60298651 5.64294264
6.50910710 7.80025306 6.12786993
6.50993096 9.72992133 10.16941060
0.76134929 7.82517607 7.51622437
0.76705393 9.81176016 8.81470509
6.51649104 13.61874642 10.27503032
0.79506256 13.73361796 8.95002411
6.52119181 11.74684316 6.10511136
6.47784947 5.79870144 10.21329381
0.76495631 11.81405155 7.49768464
0.73204039 5.82472563 8.83400549
2.67530055 7.79143929 0.68759987
2.67518928 9.76508980 4.80696952
4.59088987 7.79376879 2.08341393
4.59708902 9.72067119 3.45474596
2.71757565 13.62657399 4.66094578
4.65836263 13.64986346 3.35031693
2.69451355 11.61166938 0.74343268
2.64548856 5.81452626 4.78782257
4.61219299 11.63750008 2.10353254
4.56213562 5.80683419 3.40454073
2.67354264 7.80252811 6.12316493
2.68259820 9.73379902 10.17785033
4.59026127 7.80993983 7.50960237
4.59368032 9.78339456 8.81245528
2.68097477 13.58417692 10.31646333
4.57783027 13.64901199 8.94196942
2.67976063 11.75336390 6.11208752
2.64761392 5.79815541 10.21486597
4.60163277 11.76217641 7.48358580
4.56201432 5.81650475 8.83149212
4.61433704 16.68421675 8.01054886
2.72277798 15.01749168 5.62328634
0.85320802 14.94589173 2.29233733
2.56406483 4.50977970 5.85888025
0.64554675 4.48626357 2.34220856
2.79238023 14.92181031 0.50324074
1.08184113 15.25729179 8.32754154
2.56238531 4.48980012 0.44364621
0.64824401 4.53802298 7.74173930
6.57323200 15.00532447 5.77790142
4.70309528 14.97630039 2.30974154
6.39364863 4.51465829 5.86244647
4.47987186 4.49606734 2.34112982
6.59823892 14.94899317 0.47787581
4.54933097 15.08188684 8.05029137
6.39485189 4.49040541 0.44197912
4.47898087 4.52511143 7.74512659
0.09371987 15.02374826 1.62912455
7.15276973 4.43809947 6.51665143
1.40301330 4.40247259 1.68852314
2.02181568 15.03508934 1.14331576
0.39997275 15.71504690 7.80416799
7.15212986 4.40561912 1.09579925
1.40943973 4.45063391 7.09112385
7.20654009 15.73104090 5.63519639
3.93637899 15.03763817 1.65082789
3.32257471 4.42813209 6.51280203
5.23717573 4.41125699 1.68746520
5.83980827 15.04441292 1.13793202
3.31993018 4.40740892 1.09735429
5.23900897 4.44342531 7.09238542
3.30916007 19.09158654 7.11341935
3.61209008 17.40609196 6.70475494
6.10142896 17.21246683 7.76941257
2.39813243 17.22156071 4.18170275
4.13377492 17.28821091 9.40122649
0.97327707 16.95414061 6.21123468
3.29558183 20.03261923 7.21941588
4.60090409 17.75032947 5.63435975
--------------------------------------------------------------------------------------------------------
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 810246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9231. 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 2374
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 : 1704
total energy-change (2. order) : 0.2093871E+04 (-0.1161127E+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 = 23415.51389895
-Hartree energ DENC = -37592.95024414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30349323
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01675537
eigenvalues EBANDS = -539.06686267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.87088289 eV
energy without entropy = 2093.88763826 energy(sigma->0) = 2093.87646802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234167E+04 (-0.2146161E+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 = 23415.51389895
-Hartree energ DENC = -37592.95024414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30349323
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00677066
eigenvalues EBANDS = -2773.25742616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29615457 eV
energy without entropy = -140.30292523 energy(sigma->0) = -140.29841145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3221583E+03 (-0.3189995E+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 = 23415.51389895
-Hartree energ DENC = -37592.95024414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30349323
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00333295
eigenvalues EBANDS = -3095.41224718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45441330 eV
energy without entropy = -462.45774625 energy(sigma->0) = -462.45552428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1233480E+02 (-0.1227318E+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 = 23415.51389895
-Hartree energ DENC = -37592.95024414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30349323
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353473
eigenvalues EBANDS = -3107.74724770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.78921204 eV
energy without entropy = -474.79274677 energy(sigma->0) = -474.79039029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4526386E+00 (-0.4522120E+00)
number of electron 326.0000005 magnetization
augmentation part 11.8158853 magnetization
Broyden mixing:
rms(total) = 0.42037E+01 rms(broyden)= 0.41996E+01
rms(prec ) = 0.43581E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -37592.95024414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30349323
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354345
eigenvalues EBANDS = -3108.19989499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24185061 eV
energy without entropy = -475.24539406 energy(sigma->0) = -475.24303176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2926909E+02 (-0.1256614E+02)
number of electron 326.0000002 magnetization
augmentation part 9.4785944 magnetization
Broyden mixing:
rms(total) = 0.24762E+01 rms(broyden)= 0.24753E+01
rms(prec ) = 0.25029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -37984.61705214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15192472
PAW double counting = 19870.61483440 -19201.14203159
entropy T*S EENTRO = 0.00402833
eigenvalues EBANDS = -2706.38023971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97276284 eV
energy without entropy = -445.97679116 energy(sigma->0) = -445.97410561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1670347E+00 (-0.1592517E+01)
number of electron 326.0000002 magnetization
augmentation part 8.9183225 magnetization
Broyden mixing:
rms(total) = 0.10494E+01 rms(broyden)= 0.10492E+01
rms(prec ) = 0.10744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
1.1979 1.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38052.52358758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00074906
PAW double counting = 28178.17449488 -27508.75403928
entropy T*S EENTRO = 0.00337388
eigenvalues EBANDS = -2644.43656168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13979756 eV
energy without entropy = -446.14317144 energy(sigma->0) = -446.14092219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5038214E+00 (-0.1873681E+00)
number of electron 326.0000003 magnetization
augmentation part 9.1443306 magnetization
Broyden mixing:
rms(total) = 0.44707E+00 rms(broyden)= 0.44702E+00
rms(prec ) = 0.46059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
1.0381 1.0381 2.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38066.71659789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89815640
PAW double counting = 31503.12170126 -30833.43911167
entropy T*S EENTRO = 0.00321859
eigenvalues EBANDS = -2631.89911604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63597620 eV
energy without entropy = -445.63919479 energy(sigma->0) = -445.63704907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5199768E-01 (-0.5231386E-01)
number of electron 326.0000003 magnetization
augmentation part 9.2017857 magnetization
Broyden mixing:
rms(total) = 0.85921E-01 rms(broyden)= 0.85886E-01
rms(prec ) = 0.91241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.5043 1.0928 1.0928 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38113.65707750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04991316
PAW double counting = 34547.96212533 -33878.48757041
entropy T*S EENTRO = 0.00324532
eigenvalues EBANDS = -2588.85038757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58397852 eV
energy without entropy = -445.58722384 energy(sigma->0) = -445.58506029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8714655E-02 (-0.1324805E-01)
number of electron 326.0000003 magnetization
augmentation part 9.1559536 magnetization
Broyden mixing:
rms(total) = 0.51660E-01 rms(broyden)= 0.51620E-01
rms(prec ) = 0.55250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.4081 1.7576 0.9803 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38124.78006053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82311435
PAW double counting = 34938.29763227 -34268.78618680
entropy T*S EENTRO = 0.00323716
eigenvalues EBANDS = -2578.54620278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59269317 eV
energy without entropy = -445.59593034 energy(sigma->0) = -445.59377223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4206215E-02 (-0.2084653E-02)
number of electron 326.0000003 magnetization
augmentation part 9.1696213 magnetization
Broyden mixing:
rms(total) = 0.19469E-01 rms(broyden)= 0.19453E-01
rms(prec ) = 0.23030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5368 1.9393 1.1086 0.9730 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38123.78664162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69395014
PAW double counting = 34779.74033335 -34110.10215935
entropy T*S EENTRO = 0.00322198
eigenvalues EBANDS = -2579.54137704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59689939 eV
energy without entropy = -445.60012137 energy(sigma->0) = -445.59797338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2402733E-02 (-0.5655778E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1729231 magnetization
Broyden mixing:
rms(total) = 0.11467E-01 rms(broyden)= 0.11462E-01
rms(prec ) = 0.14663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.8005 2.4474 0.9411 1.1060 1.1060 1.0460 1.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38126.37992003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85328423
PAW double counting = 34772.48885256 -34102.85237725
entropy T*S EENTRO = 0.00322065
eigenvalues EBANDS = -2577.10813543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59930212 eV
energy without entropy = -445.60252277 energy(sigma->0) = -445.60037567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2519672E-02 (-0.3198792E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1672643 magnetization
Broyden mixing:
rms(total) = 0.67639E-02 rms(broyden)= 0.67575E-02
rms(prec ) = 0.91074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
2.6884 2.3344 1.0320 1.0320 1.0790 1.0790 1.0016 1.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.33457664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95397984
PAW double counting = 34745.20510397 -34075.56216735
entropy T*S EENTRO = 0.00321634
eigenvalues EBANDS = -2575.26315111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60182179 eV
energy without entropy = -445.60503813 energy(sigma->0) = -445.60289391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7768479E-03 (-0.5366480E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1700251 magnetization
Broyden mixing:
rms(total) = 0.47858E-02 rms(broyden)= 0.47834E-02
rms(prec ) = 0.72871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.7824 2.2199 1.5731 1.0408 1.0408 1.1198 1.1198 0.9724 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.14790661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94319101
PAW double counting = 34740.34555344 -34070.70392184
entropy T*S EENTRO = 0.00321639
eigenvalues EBANDS = -2575.43850419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60259864 eV
energy without entropy = -445.60581503 energy(sigma->0) = -445.60367077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1965204E-02 (-0.5046595E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1699955 magnetization
Broyden mixing:
rms(total) = 0.31585E-02 rms(broyden)= 0.31558E-02
rms(prec ) = 0.50642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
3.3588 2.4327 2.2401 0.9966 0.9966 1.0580 1.0580 1.1090 0.8903 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.62845153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97178775
PAW double counting = 34733.16174135 -34063.53078211
entropy T*S EENTRO = 0.00321629
eigenvalues EBANDS = -2574.97784876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60456385 eV
energy without entropy = -445.60778014 energy(sigma->0) = -445.60563594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2390796E-02 (-0.4023959E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1705204 magnetization
Broyden mixing:
rms(total) = 0.29948E-02 rms(broyden)= 0.29938E-02
rms(prec ) = 0.37202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
3.8083 2.5595 2.4134 1.0122 1.0122 1.0510 1.0510 1.0742 1.0742 0.9613
0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.80392616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97993129
PAW double counting = 34721.43719826 -34051.80761826
entropy T*S EENTRO = 0.00321494
eigenvalues EBANDS = -2574.81152787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60695464 eV
energy without entropy = -445.61016959 energy(sigma->0) = -445.60802629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1103421E-02 (-0.3097918E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1719172 magnetization
Broyden mixing:
rms(total) = 0.19477E-02 rms(broyden)= 0.19457E-02
rms(prec ) = 0.23557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
4.1342 2.5745 2.4496 1.1925 1.1925 1.0419 1.0419 1.0094 0.9778 0.9778
0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.64673031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97723554
PAW double counting = 34726.75754567 -34057.12651224
entropy T*S EENTRO = 0.00321476
eigenvalues EBANDS = -2574.96858464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60805806 eV
energy without entropy = -445.61127283 energy(sigma->0) = -445.60912965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5356343E-03 (-0.1432546E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1715277 magnetization
Broyden mixing:
rms(total) = 0.21356E-02 rms(broyden)= 0.21339E-02
rms(prec ) = 0.23557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
5.1196 2.7493 2.2460 2.0081 1.0024 1.0024 1.0038 1.0038 1.0733 1.0733
1.0105 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.49850116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97821081
PAW double counting = 34735.80933085 -34066.17858845
entropy T*S EENTRO = 0.00321487
eigenvalues EBANDS = -2575.11803378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60859370 eV
energy without entropy = -445.61180857 energy(sigma->0) = -445.60966532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2610325E-03 (-0.4120758E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1712477 magnetization
Broyden mixing:
rms(total) = 0.14754E-02 rms(broyden)= 0.14752E-02
rms(prec ) = 0.16155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
6.4864 2.9977 2.3774 2.3774 1.0619 1.0619 0.9510 0.9510 1.0033 1.0033
1.0126 1.0126 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.34408259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97544602
PAW double counting = 34738.35906173 -34068.72778731
entropy T*S EENTRO = 0.00321502
eigenvalues EBANDS = -2575.27048075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60885473 eV
energy without entropy = -445.61206975 energy(sigma->0) = -445.60992640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1335716E-03 (-0.5335841E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1713105 magnetization
Broyden mixing:
rms(total) = 0.58378E-03 rms(broyden)= 0.58213E-03
rms(prec ) = 0.66992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
6.6889 3.0566 2.3718 2.3718 1.0498 1.0498 0.9943 0.9943 0.9958 0.9958
1.0720 1.0720 0.9207 0.9207 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.16899296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97271052
PAW double counting = 34739.82896803 -34070.19676218
entropy T*S EENTRO = 0.00321525
eigenvalues EBANDS = -2575.44390013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60898830 eV
energy without entropy = -445.61220355 energy(sigma->0) = -445.61006005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4194920E-04 (-0.7645629E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1710852 magnetization
Broyden mixing:
rms(total) = 0.45066E-03 rms(broyden)= 0.45051E-03
rms(prec ) = 0.52034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
6.8686 3.0973 2.4497 2.2946 1.0644 1.0644 1.2436 1.2436 0.9903 0.9903
0.9297 0.9297 0.9036 0.9036 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.10734133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97282931
PAW double counting = 34739.20463452 -34069.57265969
entropy T*S EENTRO = 0.00321523
eigenvalues EBANDS = -2575.50548144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60903025 eV
energy without entropy = -445.61224548 energy(sigma->0) = -445.61010199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3478946E-04 (-0.3453813E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1710471 magnetization
Broyden mixing:
rms(total) = 0.31696E-03 rms(broyden)= 0.31686E-03
rms(prec ) = 0.37528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
7.2744 3.0916 2.4475 2.4475 1.5992 1.0406 1.0406 1.2106 1.2106 0.9943
0.9943 1.0127 1.0127 0.9782 0.9782 0.8060 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38128.03454498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97235560
PAW double counting = 34738.10571304 -34068.47347906
entropy T*S EENTRO = 0.00321519
eigenvalues EBANDS = -2575.57809799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60906504 eV
energy without entropy = -445.61228023 energy(sigma->0) = -445.61013677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3484105E-04 (-0.1803685E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1710564 magnetization
Broyden mixing:
rms(total) = 0.18456E-03 rms(broyden)= 0.18450E-03
rms(prec ) = 0.22553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
7.5873 3.6092 2.6102 2.2981 2.2981 1.0661 1.0661 1.2075 1.2075 0.9661
0.9661 0.9899 0.9899 0.9858 0.9858 0.9619 0.8117 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38127.94196273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97177549
PAW double counting = 34736.30213937 -34066.66996451
entropy T*S EENTRO = 0.00321514
eigenvalues EBANDS = -2575.67007581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60909988 eV
energy without entropy = -445.61231502 energy(sigma->0) = -445.61017160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2009118E-04 (-0.2254530E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1711135 magnetization
Broyden mixing:
rms(total) = 0.12559E-03 rms(broyden)= 0.12542E-03
rms(prec ) = 0.14554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
7.7260 3.8218 2.8232 2.3193 2.3193 1.0506 1.0506 1.1312 1.1312 1.1297
1.1297 0.9916 0.9916 0.9087 0.9087 0.9162 0.9162 0.8134 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38127.86149534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97091334
PAW double counting = 34735.79133159 -34066.15928010
entropy T*S EENTRO = 0.00321512
eigenvalues EBANDS = -2575.74957774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60911997 eV
energy without entropy = -445.61233509 energy(sigma->0) = -445.61019168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7476709E-05 (-0.1124250E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1711135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23415.51389895
-Hartree energ DENC = -38127.83804340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97126172
PAW double counting = 34735.98288568 -34066.35087357
entropy T*S EENTRO = 0.00321511
eigenvalues EBANDS = -2575.77334614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60912745 eV
energy without entropy = -445.61234256 energy(sigma->0) = -445.61019915
--------------------------------------------------------------------------------------------------------
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 -89.2959 2 -89.3322 3 -89.2934 4 -89.3088 5 -89.6533
6 -89.6079 7 -89.2060 8 -89.6501 9 -89.2088 10 -89.6447
11 -91.6114 12 -89.2564 13 -89.3103 14 -89.2749 15 -89.3814
16 -89.5669 17 -89.5814 18 -89.3353 19 -89.6399 20 -89.3682
21 -89.6518 22 -89.2902 23 -89.3543 24 -89.2965 25 -89.3096
26 -89.8206 27 -89.5969 28 -89.1709 29 -89.6541 30 -89.2078
31 -89.6440 32 -89.2642 33 -89.3144 34 -89.2669 35 -89.3637
36 -89.4927 37 -89.8075 38 -89.3750 39 -89.6381 40 -89.3881
41 -89.6493 42 -91.3930 43 -76.9917 44 -76.4950 45 -76.4630
46 -76.4646 47 -76.4159 48 -76.4167 49 -76.4642 50 -76.4674
51 -76.4948 52 -76.4744 53 -76.4557 54 -76.4633 55 -76.4668
56 -76.8629 57 -76.4658 58 -76.4585 59 -39.6929 60 -39.7754
61 -39.8061 62 -39.6726 63 -40.4318 64 -39.8058 65 -39.7789
66 -40.6192 67 -39.6338 68 -39.7843 69 -39.8048 70 -39.6825
71 -39.8058 72 -39.7729 73 -39.4956 74 -71.1541 75 -81.4750
76 -81.5082 77 -81.2907 78 -81.9988 79 -79.0921 80 -81.8989
E-fermi : -0.0719 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3346 2.00000
2 -26.0810 2.00000
3 -25.7891 2.00000
4 -25.5585 2.00000
5 -25.3016 2.00000
6 -23.5255 2.00000
7 -21.2653 2.00000
8 -21.1970 2.00000
9 -21.1539 2.00000
10 -21.0556 2.00000
11 -20.8859 2.00000
12 -20.7902 2.00000
13 -20.6958 2.00000
14 -20.6780 2.00000
15 -20.6678 2.00000
16 -20.6665 2.00000
17 -20.6642 2.00000
18 -20.6602 2.00000
19 -20.6601 2.00000
20 -20.2286 2.00000
21 -20.1678 2.00000
22 -20.1240 2.00000
23 -16.5808 2.00000
24 -11.8744 2.00000
25 -11.2680 2.00000
26 -11.0761 2.00000
27 -10.8078 2.00000
28 -10.7635 2.00000
29 -10.6063 2.00000
30 -10.3827 2.00000
31 -10.3100 2.00000
32 -10.2118 2.00000
33 -10.0832 2.00000
34 -9.8888 2.00000
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163 -1.2440 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 26.692 0.002 0.001 0.000 0.003 0.001 0.000
26.692 37.250 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000
0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000
0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.991
0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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0.002 -0.001 -0.002 -0.002 -0.646 0.001 0.000 0.152
------------------------ 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 29621.56501-35076.54270 28870.42594 92.59754 -36.81992 -37.13843
Hartree 34020.91009-28768.79504 32875.62126 29.65305 -1.58922 16.26935
E(xc) -1328.73825 -1329.75142 -1327.41828 0.28538 -0.06634 -0.16365
Local -67901.82267 59575.51506-65969.62513 -116.89647 27.83139 3.25761
n-local 904.71201 903.48191 906.41831 0.37944 -2.21280 -1.13698
augment -25.06484 -19.38777 -23.75252 -0.66559 0.96601 2.81458
Kinetic 4564.61351 4551.45499 4502.41441 -5.73410 11.61923 14.84049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7315124 -19.4683254 -21.3593594 -0.3807536 -0.2716575 -1.2570402
in kB 0.5572349 -14.8301370 -16.2706457 -0.2900418 -0.2069370 -0.9575594
external PRESSURE = -10.1811826 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)
-----------------------------------------------------------------------------------
6.50686 7.79115 0.68706 0.002070 0.010573 -0.022036
6.51218 9.75523 4.81144 -0.010060 0.003756 0.031815
0.75916 7.78659 2.08313 0.004889 0.007906 0.029437
0.75952 9.71423 3.44919 0.001890 0.002169 -0.005951
6.56283 13.69144 4.73457 0.004687 -0.036939 0.008689
0.78745 13.61457 3.32982 -0.032992 -0.051859 -0.015468
6.51199 11.62277 0.71473 0.003644 0.018033 -0.062907
6.47788 5.81778 4.78995 0.001957 0.011853 0.006015
0.76460 11.61566 2.08002 -0.025230 -0.014551 0.005918
0.72932 5.79899 3.40356 0.003479 0.015241 -0.000655
2.43996 16.60299 5.64294 0.032815 -0.120059 0.163956
6.50911 7.80025 6.12787 0.005303 0.001788 -0.023982
6.50993 9.72992 10.16941 0.018753 0.013852 0.020887
0.76135 7.82518 7.51622 0.005354 0.015461 0.031992
0.76705 9.81176 8.81471 -0.003114 0.003171 -0.059039
6.51649 13.61875 10.27503 0.060799 0.035878 -0.016858
0.79506 13.73362 8.95002 0.009004 -0.077125 0.073803
6.52119 11.74684 6.10511 0.003379 -0.026590 -0.031919
6.47785 5.79870 10.21329 0.005149 0.011126 0.003332
0.76496 11.81405 7.49768 -0.002366 -0.029515 0.062488
0.73204 5.82473 8.83401 0.003846 0.025268 -0.013250
2.67530 7.79144 0.68760 -0.000155 -0.004508 -0.024193
2.67519 9.76509 4.80697 0.012645 -0.028495 0.032053
4.59089 7.79377 2.08341 -0.000313 0.021205 0.040349
4.59709 9.72067 3.45475 0.003586 0.016386 -0.016880
2.71758 13.62657 4.66095 -0.016103 0.086817 0.051998
4.65836 13.64986 3.35032 0.021476 -0.050287 0.008685
2.69451 11.61167 0.74343 0.019940 -0.032697 -0.003809
2.64549 5.81453 4.78782 0.001080 0.023803 0.010210
4.61219 11.63750 2.10353 0.045353 -0.025796 -0.019262
4.56214 5.80683 3.40454 -0.000758 0.010547 -0.001680
2.67354 7.80253 6.12316 -0.002045 0.001169 -0.033791
2.68260 9.73380 10.17785 -0.014854 -0.013014 0.022883
4.59026 7.80994 7.50960 -0.005401 0.002351 0.021825
4.59368 9.78339 8.81246 -0.000023 0.000061 -0.041253
2.68097 13.58418 10.31646 0.082090 -0.013980 0.043681
4.57783 13.64901 8.94197 0.058883 0.111603 -0.085358
2.67976 11.75336 6.11209 -0.012686 -0.120040 -0.011986
2.64761 5.79816 10.21487 -0.000249 0.011562 0.005731
4.60163 11.76218 7.48359 -0.002346 -0.017018 0.062821
4.56201 5.81650 8.83149 0.000702 0.012879 -0.005850
4.61434 16.68422 8.01055 0.058351 0.098661 0.063833
2.72278 15.01749 5.62329 -0.233955 0.277450 -0.133665
0.85321 14.94589 2.29234 -0.003494 -0.003600 0.029965
2.56406 4.50978 5.85888 -0.003806 0.018122 -0.003378
0.64555 4.48626 2.34221 -0.003502 0.012103 0.006183
2.79238 14.92181 0.50324 0.030783 -0.005052 0.026365
1.08184 15.25729 8.32754 -0.058275 -0.147303 -0.128156
2.56239 4.48980 0.44365 -0.003476 0.006217 -0.004315
0.64824 4.53802 7.74174 -0.003073 0.010768 0.007006
6.57323 15.00532 5.77790 -0.045963 -0.113408 0.008303
4.70310 14.97630 2.30974 -0.000135 -0.016802 0.017530
6.39365 4.51466 5.86245 -0.002382 0.004199 -0.004677
4.47987 4.49607 2.34113 -0.004059 0.004457 0.005176
6.59824 14.94899 0.47788 -0.016529 0.007663 0.000909
4.54933 15.08189 8.05029 -0.036241 -0.042581 0.034058
6.39485 4.49041 0.44198 -0.005573 0.005088 -0.004962
4.47898 4.52511 7.74513 -0.003222 0.004392 0.006997
0.09372 15.02375 1.62912 -0.018752 0.015903 0.001562
7.15277 4.43810 6.51665 0.007526 0.000554 0.005039
1.40301 4.40247 1.68852 0.007537 0.002539 -0.003431
2.02182 15.03509 1.14332 -0.015908 0.018319 0.015861
0.39997 15.71505 7.80417 -0.126255 0.011070 0.078930
7.15213 4.40562 1.09580 0.007812 0.001764 0.004129
1.40944 4.45063 7.09112 0.006897 0.004764 -0.001736
7.20654 15.73104 5.63520 -0.062777 0.107636 -0.098568
3.93638 15.03764 1.65083 -0.012001 0.016821 -0.008478
3.32257 4.42813 6.51280 0.007910 0.007933 0.003704
5.23718 4.41126 1.68747 0.008306 0.001068 -0.005668
5.83981 15.04441 1.13793 -0.011166 0.012059 0.005172
3.31993 4.40741 1.09735 0.008360 0.001058 0.005728
5.23901 4.44343 7.09239 0.009309 -0.000070 -0.003815
3.30916 19.09159 7.11342 -0.019979 -0.456682 -0.083816
3.61209 17.40609 6.70475 0.405107 -0.109982 -0.426820
6.10143 17.21247 7.76941 -0.143300 -0.109259 0.034378
2.39813 17.22156 4.18170 0.226378 0.037407 0.120110
4.13377 17.28821 9.40123 -0.152542 0.033397 -0.193749
0.97328 16.95414 6.21123 0.051009 -0.097737 -0.004316
3.29558 20.03262 7.21942 -0.066215 0.642539 0.123457
4.60090 17.75033 5.63436 -0.066784 -0.073456 0.262713
-----------------------------------------------------------------------------------
total drift: 0.030585 0.014012 0.022119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6091274486 eV
energy without entropy= -445.6123425606 energy(sigma->0) = -445.61019915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.922 0.154 1.782
6 0.707 0.932 0.151 1.790
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.768
9 0.723 0.946 0.061 1.729
10 0.706 0.916 0.147 1.770
11 0.628 0.943 0.477 2.048
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.702
16 0.709 0.926 0.149 1.784
17 0.706 0.923 0.157 1.786
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.926 0.057 1.707
25 0.722 0.934 0.062 1.718
26 0.709 0.915 0.148 1.772
27 0.708 0.929 0.151 1.788
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.938 0.151 1.798
37 0.707 0.908 0.149 1.764
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.944 0.480 2.049
43 1.239 2.962 0.006 4.207
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.970 0.005 4.211
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
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 0.157
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.008 0.001 0.151
74 1.005 2.021 0.017 3.043
75 1.474 3.750 0.006 5.229
76 1.476 3.747 0.006 5.228
77 1.476 3.746 0.006 5.227
78 1.474 3.754 0.005 5.233
79 1.471 3.754 0.008 5.233
80 1.495 3.627 0.008 5.130
--------------------------------------------------
tot 61.82 110.41 4.97 177.20
total amount of memory used by VASP MPI-rank0 810246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9231. 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): 710.615
User time (sec): 708.615
System time (sec): 2.000
Elapsed time (sec): 710.782
Maximum memory used (kb): 1571236.
Average memory used (kb): N/A
Minor page faults: 159013
Major page faults: 0
Voluntary context switches: 7397