iterations/neb0_image05_iter16_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 11:36:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.334 0.658 0.522- 76 1.57 78 1.64 43 1.66 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.099 0.540 0.825- 48 1.65 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.660 0.742- 75 1.60 77 1.60 56 1.64 74 1.74
43 0.350 0.592 0.522- 26 1.66 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.599 0.764- 63 1.01 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.01 27 1.68
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 0.863 0.590 0.044- 70 1.02 16 1.68
56 0.592 0.595 0.742- 42 1.64 37 1.65
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 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.051 0.627 0.719- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.750 0.650- 79 0.87
74 0.468 0.687 0.630- 11 1.72 42 1.74
75 0.803 0.677 0.720- 42 1.60
76 0.341 0.679 0.386- 11 1.57
77 0.549 0.681 0.876- 42 1.60
78 0.131 0.668 0.565- 11 1.64
79 0.430 0.783 0.666- 73 0.87
80 0.571 0.728 0.514-
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)
0.848644240 0.307328490 0.062979590
0.849182330 0.385192610 0.444559250
0.098546030 0.307166530 0.192720960
0.098760340 0.383284110 0.317718130
0.857292110 0.541671840 0.436566690
0.102954060 0.537396340 0.306697530
0.847687170 0.458634470 0.066104260
0.845027870 0.229467340 0.442023730
0.099220240 0.458391900 0.192305380
0.094915260 0.228726890 0.314040650
0.334001500 0.657718010 0.521604550
0.848954590 0.307828080 0.564704070
0.849232970 0.383945880 0.939098940
0.098743400 0.308514790 0.693986800
0.099782980 0.386759210 0.812501940
0.849710710 0.537050990 0.949452280
0.099165480 0.540488730 0.825001540
0.850577720 0.464061790 0.561753150
0.845068710 0.228691430 0.942554120
0.099674560 0.464763250 0.691086420
0.095153570 0.229685180 0.815026160
0.348603830 0.307325280 0.063075420
0.349362090 0.384735380 0.443857900
0.598686850 0.307432180 0.192664760
0.599629230 0.383589680 0.317797360
0.352584170 0.539153640 0.433152980
0.606393900 0.539431370 0.309993640
0.351710730 0.458490540 0.067449400
0.344958540 0.229205200 0.441856340
0.600745450 0.459688150 0.196301970
0.595036810 0.228934530 0.314071640
0.348408860 0.307542790 0.564665710
0.349981260 0.384004280 0.939509950
0.598671110 0.308067830 0.693300100
0.599537590 0.386036990 0.812197220
0.350690560 0.536817470 0.950967500
0.598463450 0.540127500 0.823302700
0.350394940 0.463123280 0.562704970
0.345068520 0.228689560 0.942670010
0.600615410 0.464404630 0.691389520
0.595007580 0.229445670 0.814964810
0.604448790 0.659997120 0.742430120
0.350195130 0.592432870 0.521834540
0.112265270 0.589605250 0.211024810
0.334045610 0.177897290 0.540968120
0.083804600 0.177060160 0.215945930
0.362433430 0.589022720 0.046268290
0.124310480 0.599408450 0.763537570
0.333939940 0.177155650 0.041113020
0.084143090 0.178944710 0.714374240
0.856100750 0.593755630 0.529007170
0.614939920 0.590212470 0.210348350
0.833900600 0.178234390 0.541330270
0.584143680 0.177301950 0.215855930
0.862500990 0.589609710 0.043817600
0.591861530 0.595461390 0.742429390
0.834063640 0.177172450 0.041032000
0.583956990 0.178600840 0.714606080
0.012439120 0.593679220 0.150665180
0.933129430 0.174923710 0.601480630
0.182818330 0.173517340 0.155854660
0.262296400 0.593632470 0.106296680
0.050714900 0.626683760 0.719330780
0.933006960 0.173650390 0.101213100
0.183580750 0.175323860 0.654494010
0.946583250 0.621201750 0.525793290
0.513774400 0.594152340 0.150667150
0.433116800 0.174534700 0.601195000
0.683087540 0.173733670 0.155694760
0.762775940 0.593665660 0.104860210
0.432982560 0.173653910 0.101204240
0.683308340 0.175163790 0.654584290
0.440627740 0.749764190 0.650237830
0.468260110 0.686570530 0.629720210
0.802961540 0.676926690 0.720393040
0.340798030 0.679186740 0.385818170
0.549475350 0.680874660 0.876445160
0.131298810 0.667586810 0.564631730
0.430031140 0.783312440 0.665814510
0.571074070 0.727808780 0.513553200
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)
0.84864424 0.30732849 0.06297959
0.84918233 0.38519261 0.44455925
0.09854603 0.30716653 0.19272096
0.09876034 0.38328411 0.31771813
0.85729211 0.54167184 0.43656669
0.10295406 0.53739634 0.30669753
0.84768717 0.45863447 0.06610426
0.84502787 0.22946734 0.44202373
0.09922024 0.45839190 0.19230538
0.09491526 0.22872689 0.31404065
0.33400150 0.65771801 0.52160455
0.84895459 0.30782808 0.56470407
0.84923297 0.38394588 0.93909894
0.09874340 0.30851479 0.69398680
0.09978298 0.38675921 0.81250194
0.84971071 0.53705099 0.94945228
0.09916548 0.54048873 0.82500154
0.85057772 0.46406179 0.56175315
0.84506871 0.22869143 0.94255412
0.09967456 0.46476325 0.69108642
0.09515357 0.22968518 0.81502616
0.34860383 0.30732528 0.06307542
0.34936209 0.38473538 0.44385790
0.59868685 0.30743218 0.19266476
0.59962923 0.38358968 0.31779736
0.35258417 0.53915364 0.43315298
0.60639390 0.53943137 0.30999364
0.35171073 0.45849054 0.06744940
0.34495854 0.22920520 0.44185634
0.60074545 0.45968815 0.19630197
0.59503681 0.22893453 0.31407164
0.34840886 0.30754279 0.56466571
0.34998126 0.38400428 0.93950995
0.59867111 0.30806783 0.69330010
0.59953759 0.38603699 0.81219722
0.35069056 0.53681747 0.95096750
0.59846345 0.54012750 0.82330270
0.35039494 0.46312328 0.56270497
0.34506852 0.22868956 0.94267001
0.60061541 0.46440463 0.69138952
0.59500758 0.22944567 0.81496481
0.60444879 0.65999712 0.74243012
0.35019513 0.59243287 0.52183454
0.11226527 0.58960525 0.21102481
0.33404561 0.17789729 0.54096812
0.08380460 0.17706016 0.21594593
0.36243343 0.58902272 0.04626829
0.12431048 0.59940845 0.76353757
0.33393994 0.17715565 0.04111302
0.08414309 0.17894471 0.71437424
0.85610075 0.59375563 0.52900717
0.61493992 0.59021247 0.21034835
0.83390060 0.17823439 0.54133027
0.58414368 0.17730195 0.21585593
0.86250099 0.58960971 0.04381760
0.59186153 0.59546139 0.74242939
0.83406364 0.17717245 0.04103200
0.58395699 0.17860084 0.71460608
0.01243912 0.59367922 0.15066518
0.93312943 0.17492371 0.60148063
0.18281833 0.17351734 0.15585466
0.26229640 0.59363247 0.10629668
0.05071490 0.62668376 0.71933078
0.93300696 0.17365039 0.10121310
0.18358075 0.17532386 0.65449401
0.94658325 0.62120175 0.52579329
0.51377440 0.59415234 0.15066715
0.43311680 0.17453470 0.60119500
0.68308754 0.17373367 0.15569476
0.76277594 0.59366566 0.10486021
0.43298256 0.17365391 0.10120424
0.68330834 0.17516379 0.65458429
0.44062774 0.74976419 0.65023783
0.46826011 0.68657053 0.62972021
0.80296154 0.67692669 0.72039304
0.34079803 0.67918674 0.38581817
0.54947535 0.68087466 0.87644516
0.13129881 0.66758681 0.56463173
0.43003114 0.78331244 0.66581451
0.57107407 0.72780878 0.51355320
position of ions in cartesian coordinates (Angst):
6.50324568 7.78346280 0.68252619
6.50736911 9.75546508 4.81780418
0.75516808 7.77936097 2.08856715
0.75681036 9.70713003 3.44319398
6.56951517 13.71848935 4.73118673
0.78894726 13.61020719 3.32376087
6.49591155 11.61546831 0.71638905
6.47553307 5.81153575 4.79032609
0.76033462 11.60932494 2.08406340
0.72734513 5.79278296 3.40334017
2.55948689 16.65749786 5.65276413
6.50562392 7.79611552 6.11984483
6.50775717 9.72389015 10.17725938
0.75668055 7.81350727 7.52091539
0.76464695 9.79514110 8.80529477
6.51141814 13.60146078 10.28946122
0.75991499 13.68852567 8.94075619
6.51806213 11.75292171 6.08786494
6.47584603 5.79188489 10.21470406
0.76381612 11.77068702 7.48948322
0.72917132 5.81705281 8.83265040
2.67138601 7.78338151 0.68356473
2.67719663 9.74388518 4.81020347
4.58779720 7.78608888 2.08795810
4.59501875 9.71486895 3.44405262
2.70188775 13.65471292 4.69419146
4.64685710 13.66174676 3.35948168
2.69519450 11.61182311 0.73096668
2.64345179 5.80489674 4.78851204
4.60357246 11.64215402 2.12737549
4.55982658 5.79804169 3.40367602
2.66989194 7.78889021 6.11942911
2.68194139 9.72536920 10.18171360
4.58767658 7.80218748 7.51347344
4.59431651 9.77685002 8.80199244
2.68737683 13.59554661 10.30588205
4.58608526 13.67937709 8.92234542
2.68511146 11.72915281 6.09818006
2.64429458 5.79183753 10.21595999
4.60257595 11.76160454 7.49276799
4.55960259 5.81098693 8.83198554
4.63195152 16.71521906 8.04590824
2.68358030 15.00407335 5.65525659
0.86029999 14.93246048 2.28693073
2.55982491 4.50546235 5.86261217
0.64220303 4.48426102 2.34026219
2.77736362 14.91770721 0.50142149
0.95260364 15.18073829 8.27465517
2.55901515 4.48667942 0.44555249
0.64479691 4.53198951 7.74185938
6.56038566 15.03757384 5.73298824
4.71234610 14.94783906 2.27959976
6.39026369 4.51399981 5.86653688
4.47635143 4.49038465 2.33928684
6.60943134 14.93257344 0.47486272
4.53549409 15.08077426 8.04590033
6.39151308 4.48710490 0.44467445
4.47492081 4.52328059 7.74437189
0.09532222 15.03563866 1.63279773
7.15066414 4.43015286 6.51840197
1.40095514 4.39453486 1.68903747
2.01000354 15.03445466 1.15196476
0.38863335 15.87151824 7.79557469
7.14972564 4.39790451 1.09687268
1.40679765 4.44028714 7.09292175
7.25376210 15.73267976 5.69815859
3.93710460 15.04762099 1.63281908
3.31901735 4.42030072 6.51530653
5.23456813 4.40001367 1.68730459
5.84522831 15.03529524 1.13639736
3.31798866 4.39799366 1.09677666
5.23626014 4.43623318 7.09390014
3.37657443 18.98867783 7.04679643
3.58832405 17.38822256 6.82444164
6.15317458 17.14398074 7.80708668
2.61156938 17.20121921 4.18121182
4.21068455 17.24396781 9.49826407
1.00615591 16.90743707 6.11906086
3.29537163 19.83832752 7.21560496
4.37619771 18.43263072 5.56550955
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2349
Maximum index for augmentation-charges 4208 (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) : 0.2095037E+04 (-0.1161222E+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 = 23106.00121790
-Hartree energ DENC = -37282.03657252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06929041
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00265819
eigenvalues EBANDS = -539.08152299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.03710749 eV
energy without entropy = 2095.03976568 energy(sigma->0) = 2095.03799356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2234481E+04 (-0.2142591E+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 = 23106.00121790
-Hartree energ DENC = -37282.03657252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06929041
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00393558
eigenvalues EBANDS = -2773.56874855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.44352430 eV
energy without entropy = -139.44745988 energy(sigma->0) = -139.44483616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3232550E+03 (-0.3181820E+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 = 23106.00121790
-Hartree energ DENC = -37282.03657252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06929041
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03140797
eigenvalues EBANDS = -3096.78843608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.69855538 eV
energy without entropy = -462.66714741 energy(sigma->0) = -462.68808606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1295886E+02 (-0.1290945E+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 = 23106.00121790
-Hartree energ DENC = -37282.03657252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06929041
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128622
eigenvalues EBANDS = -3109.74741698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.65741452 eV
energy without entropy = -475.62612830 energy(sigma->0) = -475.64698578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4633097E+00 (-0.4630093E+00)
number of electron 325.9999672 magnetization
augmentation part 12.2674470 magnetization
Broyden mixing:
rms(total) = 0.42960E+01 rms(broyden)= 0.42927E+01
rms(prec ) = 0.44955E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37282.03657252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06929041
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03135351
eigenvalues EBANDS = -3110.21065938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.12072422 eV
energy without entropy = -476.08937071 energy(sigma->0) = -476.11027305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2665153E+02 (-0.1515141E+02)
number of electron 325.9999758 magnetization
augmentation part 8.7001117 magnetization
Broyden mixing:
rms(total) = 0.33456E+01 rms(broyden)= 0.33435E+01
rms(prec ) = 0.35811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37688.42462964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72615546
PAW double counting = 19900.37227871 -19231.66065144
entropy T*S EENTRO = -0.00298271
eigenvalues EBANDS = -2697.36245918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.46919669 eV
energy without entropy = -449.46621398 energy(sigma->0) = -449.46820245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3255134E+00 (-0.1124720E+02)
number of electron 325.9999707 magnetization
augmentation part 9.4426782 magnetization
Broyden mixing:
rms(total) = 0.18998E+01 rms(broyden)= 0.18976E+01
rms(prec ) = 0.20312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
1.1967 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37710.58266805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.34744985
PAW double counting = 24698.07857577 -24028.31112664
entropy T*S EENTRO = -0.01043961
eigenvalues EBANDS = -2677.19959349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.79471006 eV
energy without entropy = -449.78427046 energy(sigma->0) = -449.79123020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4373336E+01 (-0.1103453E+01)
number of electron 325.9999723 magnetization
augmentation part 9.1730807 magnetization
Broyden mixing:
rms(total) = 0.11106E+01 rms(broyden)= 0.11081E+01
rms(prec ) = 0.11577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
1.3148 0.9882 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37757.54118449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.63868509
PAW double counting = 29815.56071168 -29146.29391181
entropy T*S EENTRO = 0.00413679
eigenvalues EBANDS = -2629.67290337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42137400 eV
energy without entropy = -445.42551079 energy(sigma->0) = -445.42275293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6746192E+00 (-0.1480495E+01)
number of electron 325.9999730 magnetization
augmentation part 9.1145799 magnetization
Broyden mixing:
rms(total) = 0.65582E+00 rms(broyden)= 0.65465E+00
rms(prec ) = 0.68156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
1.7157 0.9430 0.4826 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37777.09877649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95109558
PAW double counting = 32483.14660970 -31814.31900375
entropy T*S EENTRO = -0.02555261
eigenvalues EBANDS = -2611.28421931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74675478 eV
energy without entropy = -444.72120217 energy(sigma->0) = -444.73823725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3452975E+00 (-0.1757789E+00)
number of electron 325.9999729 magnetization
augmentation part 9.2117921 magnetization
Broyden mixing:
rms(total) = 0.36226E+00 rms(broyden)= 0.36216E+00
rms(prec ) = 0.37498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
2.1485 1.1230 1.1230 0.6475 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37790.81318949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67849377
PAW double counting = 34205.72112221 -33536.58811528
entropy T*S EENTRO = -0.02399357
eigenvalues EBANDS = -2599.25886707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40145731 eV
energy without entropy = -444.37746375 energy(sigma->0) = -444.39345946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5374920E-01 (-0.1654798E+00)
number of electron 325.9999724 magnetization
augmentation part 9.2368674 magnetization
Broyden mixing:
rms(total) = 0.25021E+00 rms(broyden)= 0.24923E+00
rms(prec ) = 0.26642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
2.0375 1.2627 0.4542 0.9126 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37810.35195630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38334969
PAW double counting = 35104.78869443 -34435.49235732
entropy T*S EENTRO = -0.01818188
eigenvalues EBANDS = -2581.64784725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45520652 eV
energy without entropy = -444.43702464 energy(sigma->0) = -444.44914589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1004860E+00 (-0.2908112E-01)
number of electron 325.9999726 magnetization
augmentation part 9.2036558 magnetization
Broyden mixing:
rms(total) = 0.89832E-01 rms(broyden)= 0.89669E-01
rms(prec ) = 0.95608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.1873 2.1873 0.4545 0.8973 0.8973 0.8138 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37808.33311615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44150342
PAW double counting = 34959.15572664 -34289.85014036
entropy T*S EENTRO = -0.01890899
eigenvalues EBANDS = -2583.63287716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35472050 eV
energy without entropy = -444.33581151 energy(sigma->0) = -444.34841751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3249286E-02 (-0.1174826E-01)
number of electron 325.9999727 magnetization
augmentation part 9.1900059 magnetization
Broyden mixing:
rms(total) = 0.50610E-01 rms(broyden)= 0.50118E-01
rms(prec ) = 0.54766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.3955 2.3955 0.4549 0.8692 0.8692 0.8649 0.8649 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37808.95978214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66209965
PAW double counting = 34847.62088554 -34178.20753200
entropy T*S EENTRO = -0.02220490
eigenvalues EBANDS = -2583.33452805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35796979 eV
energy without entropy = -444.33576489 energy(sigma->0) = -444.35056816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1536721E-02 (-0.2741545E-02)
number of electron 325.9999727 magnetization
augmentation part 9.2057020 magnetization
Broyden mixing:
rms(total) = 0.27176E-01 rms(broyden)= 0.27016E-01
rms(prec ) = 0.32085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.4135 2.4135 0.4551 0.9135 0.9135 0.8239 0.8239 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37809.39529148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71620216
PAW double counting = 34745.70827164 -34076.27353634
entropy T*S EENTRO = -0.01905652
eigenvalues EBANDS = -2582.97918807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35950651 eV
energy without entropy = -444.34044999 energy(sigma->0) = -444.35315434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1001900E-02 (-0.9832202E-03)
number of electron 325.9999727 magnetization
augmentation part 9.1953281 magnetization
Broyden mixing:
rms(total) = 0.25424E-01 rms(broyden)= 0.25280E-01
rms(prec ) = 0.28611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.4958 2.4958 1.1117 1.1117 1.0832 0.4552 0.7425 0.7425 0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37809.27537785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76405878
PAW double counting = 34737.24777163 -34067.80912919
entropy T*S EENTRO = -0.02203464
eigenvalues EBANDS = -2583.14888924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36050841 eV
energy without entropy = -444.33847377 energy(sigma->0) = -444.35316353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2082860E-02 (-0.1036075E-02)
number of electron 325.9999727 magnetization
augmentation part 9.2076822 magnetization
Broyden mixing:
rms(total) = 0.24290E-01 rms(broyden)= 0.24126E-01
rms(prec ) = 0.27676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.7981 2.3476 1.8637 0.8451 0.8451 0.9701 0.9701 0.7941 0.7941 0.4556
0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37809.52795450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79422377
PAW double counting = 34705.68112443 -34036.22995496
entropy T*S EENTRO = -0.01924688
eigenvalues EBANDS = -2582.94387524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36259127 eV
energy without entropy = -444.34334439 energy(sigma->0) = -444.35617565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1302266E-02 (-0.1846692E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2045211 magnetization
Broyden mixing:
rms(total) = 0.12434E-01 rms(broyden)= 0.12417E-01
rms(prec ) = 0.14513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.8702 2.2215 2.2215 0.9794 0.9794 0.9491 0.9491 0.8929 0.8929 0.4555
0.7439 0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37809.21805707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81606040
PAW double counting = 34694.62015670 -34025.17366241
entropy T*S EENTRO = -0.02015637
eigenvalues EBANDS = -2583.27132690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36389354 eV
energy without entropy = -444.34373717 energy(sigma->0) = -444.35717475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1741169E-02 (-0.2035565E-03)
number of electron 325.9999727 magnetization
augmentation part 9.2005059 magnetization
Broyden mixing:
rms(total) = 0.79879E-02 rms(broyden)= 0.78805E-02
rms(prec ) = 0.92869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.0392 2.2255 2.2255 1.3271 1.3271 0.9291 0.9291 0.8456 0.8456 0.4554
0.7742 0.7742 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37808.76554001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82023316
PAW double counting = 34700.92951995 -34031.49448932
entropy T*S EENTRO = -0.02128500
eigenvalues EBANDS = -2583.71716560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36563471 eV
energy without entropy = -444.34434970 energy(sigma->0) = -444.35853971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1954369E-02 (-0.7360623E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2024312 magnetization
Broyden mixing:
rms(total) = 0.37147E-02 rms(broyden)= 0.37118E-02
rms(prec ) = 0.46146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
3.3312 2.4259 2.4259 1.2659 1.2659 0.9154 0.9154 0.9099 0.9099 0.4554
0.8829 0.8829 0.7372 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37808.32061909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81662336
PAW double counting = 34695.46087881 -34026.02510079
entropy T*S EENTRO = -0.02085257
eigenvalues EBANDS = -2584.16161089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36758907 eV
energy without entropy = -444.34673651 energy(sigma->0) = -444.36063822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1147227E-02 (-0.2547598E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2024398 magnetization
Broyden mixing:
rms(total) = 0.22816E-02 rms(broyden)= 0.22804E-02
rms(prec ) = 0.28558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
4.2695 2.6124 2.3407 1.8319 1.1229 1.1229 0.8731 0.8731 0.9583 0.9583
0.4554 0.8174 0.8174 0.7438 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.98398452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81801267
PAW double counting = 34698.86667642 -34029.42894338
entropy T*S EENTRO = -0.02087628
eigenvalues EBANDS = -2584.50271330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36873630 eV
energy without entropy = -444.34786002 energy(sigma->0) = -444.36177754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8939723E-03 (-0.1510335E-04)
number of electron 325.9999727 magnetization
augmentation part 9.2021752 magnetization
Broyden mixing:
rms(total) = 0.20350E-02 rms(broyden)= 0.20332E-02
rms(prec ) = 0.22751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
5.4779 2.6967 2.1726 2.1726 1.2031 1.2031 0.9000 0.9000 1.0297 1.0297
0.4554 0.8144 0.8144 0.7691 0.7691 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.60958802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81423843
PAW double counting = 34701.24167135 -34031.80268971
entropy T*S EENTRO = -0.02094367
eigenvalues EBANDS = -2584.87541076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36963027 eV
energy without entropy = -444.34868661 energy(sigma->0) = -444.36264905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3044765E-03 (-0.5549034E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2021525 magnetization
Broyden mixing:
rms(total) = 0.11880E-02 rms(broyden)= 0.11873E-02
rms(prec ) = 0.13310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
6.2009 2.8811 2.1602 2.1602 1.3495 1.3495 1.0384 1.0384 0.9015 0.9015
0.4554 0.8826 0.8826 0.8023 0.8023 0.7553 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.42442338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81235298
PAW double counting = 34701.10003382 -34031.66105457
entropy T*S EENTRO = -0.02096750
eigenvalues EBANDS = -2585.05896820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36993475 eV
energy without entropy = -444.34896725 energy(sigma->0) = -444.36294558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1488942E-03 (-0.2111412E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2026320 magnetization
Broyden mixing:
rms(total) = 0.10064E-02 rms(broyden)= 0.10031E-02
rms(prec ) = 0.11574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
6.6230 2.9269 2.1008 2.1008 1.8213 1.0727 1.0727 1.1926 1.1926 0.9040
0.9040 0.4554 0.8430 0.8430 0.8194 0.8194 0.7467 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.31329541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81047365
PAW double counting = 34701.47656910 -34032.03687374
entropy T*S EENTRO = -0.02090472
eigenvalues EBANDS = -2585.16914463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37008364 eV
energy without entropy = -444.34917893 energy(sigma->0) = -444.36311541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.9632334E-04 (-0.1596292E-05)
number of electron 325.9999727 magnetization
augmentation part 9.2023844 magnetization
Broyden mixing:
rms(total) = 0.46046E-03 rms(broyden)= 0.45744E-03
rms(prec ) = 0.52811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
7.1621 2.9208 2.4730 2.4730 1.6818 1.2637 1.2637 1.0538 1.0538 0.8951
0.8951 0.4554 0.8320 0.8320 0.9171 0.9171 0.8977 0.7571 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.24795689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81132433
PAW double counting = 34702.42967466 -34032.98947411
entropy T*S EENTRO = -0.02098367
eigenvalues EBANDS = -2585.23585639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37017997 eV
energy without entropy = -444.34919630 energy(sigma->0) = -444.36318541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5759477E-04 (-0.6671851E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2023755 magnetization
Broyden mixing:
rms(total) = 0.55334E-03 rms(broyden)= 0.55305E-03
rms(prec ) = 0.59289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.4658 3.3663 2.6603 2.3312 1.4758 1.4758 1.5284 1.0508 1.0508 0.9013
0.9013 1.1614 0.4554 0.8454 0.8454 0.5853 0.9355 0.8669 0.8669 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.18783063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81129194
PAW double counting = 34701.76332856 -34032.32278849
entropy T*S EENTRO = -0.02095472
eigenvalues EBANDS = -2585.29637632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37023756 eV
energy without entropy = -444.34928284 energy(sigma->0) = -444.36325265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2828197E-04 (-0.2326334E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2023197 magnetization
Broyden mixing:
rms(total) = 0.26702E-03 rms(broyden)= 0.26646E-03
rms(prec ) = 0.28938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
7.7044 3.4867 2.7249 2.1963 2.1963 1.3592 1.3592 1.1037 1.1037 1.0888
1.0888 0.9040 0.9040 0.4554 0.8349 0.8349 0.8705 0.8705 0.8841 0.7512
0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.13239281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81084436
PAW double counting = 34701.85715317 -34032.41690325
entropy T*S EENTRO = -0.02096498
eigenvalues EBANDS = -2585.35109444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37026584 eV
energy without entropy = -444.34930087 energy(sigma->0) = -444.36327752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1000545E-04 (-0.2764547E-06)
number of electron 325.9999727 magnetization
augmentation part 9.2022551 magnetization
Broyden mixing:
rms(total) = 0.17421E-03 rms(broyden)= 0.17375E-03
rms(prec ) = 0.19291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
7.7101 3.8166 2.7969 2.3315 1.7795 1.4805 1.3572 1.3572 1.0811 1.0811
1.1220 1.1220 0.9001 0.9001 0.4554 0.8337 0.8337 0.5853 0.8335 0.8335
0.7593 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.10861896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81073331
PAW double counting = 34701.75981198 -34032.31998333
entropy T*S EENTRO = -0.02096972
eigenvalues EBANDS = -2585.37434123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37027585 eV
energy without entropy = -444.34930613 energy(sigma->0) = -444.36328594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5370424E-05 (-0.5723824E-07)
number of electron 325.9999727 magnetization
augmentation part 9.2022551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23106.00121790
-Hartree energ DENC = -37807.08634410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81034603
PAW double counting = 34701.49234505 -34032.05226450
entropy T*S EENTRO = -0.02097077
eigenvalues EBANDS = -2585.39648502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37028122 eV
energy without entropy = -444.34931045 energy(sigma->0) = -444.36329096
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.7674 7 -89.4714 8 -89.9395 9 -89.4821 10 -89.9324
11 -91.0914 12 -89.5654 13 -89.6135 14 -89.5752 15 -89.6632
16 -89.7162 17 -89.7405 18 -89.5819 19 -89.9259 20 -89.5857
21 -89.9343 22 -89.5887 23 -89.6429 24 -89.5913 25 -89.5943
26 -89.9031 27 -89.7772 28 -89.4446 29 -89.9413 30 -89.4685
31 -89.9343 32 -89.5688 33 -89.6146 34 -89.5733 35 -89.6594
36 -89.6837 37 -89.9260 38 -89.6158 39 -89.9250 40 -89.6364
41 -89.9376 42 -91.0000 43 -76.6674 44 -76.6408 45 -76.7327
46 -76.7371 47 -76.5262 48 -76.2667 49 -76.7355 50 -76.7344
51 -76.4398 52 -76.6156 53 -76.7296 54 -76.7356 55 -76.5809
56 -76.7577 57 -76.7368 58 -76.7309 59 -39.8228 60 -40.0434
61 -40.0760 62 -39.7188 63 -39.9479 64 -40.0724 65 -40.0454
66 -40.3415 67 -39.7383 68 -40.0514 69 -40.0718 70 -39.7224
71 -40.0738 72 -40.0418 73 -40.2796 74 -69.7473 75 -81.1732
76 -81.1190 77 -80.8966 78 -81.3791 79 -78.4820 80 -79.5208
E-fermi : -0.5373 XC(G=0): -5.5277 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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204 3.4492 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -25.1676 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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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
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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 29070.87037-34547.76584 28582.83101 143.60219 -57.21950 -33.62935
Hartree 33531.85771-28290.23074 32565.39472 79.56256 -32.96004 -10.24398
E(xc) -1328.42228 -1329.44231 -1327.49576 0.17716 -0.01518 -0.11724
Local -66869.05299 58585.55154-65376.86152 -221.02774 78.80553 35.52371
n-local 895.97725 905.95681 908.80508 2.02865 -3.82547 1.61806
augment -22.72991 -21.35541 -23.63014 -0.62424 1.60016 1.73212
Kinetic 4573.46268 4537.96285 4505.35095 -4.60195 16.82112 3.30324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4805177 -14.7664476 -21.0490078 -0.8833644 3.2066139 -1.8134345
in kB -2.6513094 -11.2484477 -16.0342331 -0.6729092 2.4426612 -1.3813968
external PRESSURE = -9.9779968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.838E+00 0.466E+01 0.327E-04 0.784E-04 -.199E-04
0.802E+01 -.400E+02 -.317E+01 -.658E+01 0.238E+02 -.777E-01 -.106E+01 0.110E+02 0.224E+01 0.134E-03 -.319E-03 -.241E-03
0.324E+02 -.464E+03 -.643E+02 -.390E+02 0.474E+03 0.709E+02 0.687E+01 -.982E+01 -.742E+01 0.568E-03 0.549E-03 -.920E-03
-.213E+03 -.765E+03 -.810E+02 0.257E+03 0.780E+03 0.737E+02 -.436E+02 -.149E+02 0.742E+01 -.537E-03 0.298E-03 -.130E-02
0.316E+02 -.760E+03 0.362E+03 -.291E+02 0.779E+03 -.410E+03 -.250E+01 -.194E+02 0.471E+02 0.657E-03 0.513E-03 0.138E-02
0.522E+02 -.785E+03 -.331E+03 -.651E+02 0.802E+03 0.375E+03 0.130E+02 -.168E+02 -.437E+02 -.414E-03 -.714E-04 -.138E-02
0.188E+03 -.743E+03 0.175E+02 -.225E+03 0.754E+03 -.574E+01 0.371E+02 -.112E+02 -.119E+02 0.433E-03 0.591E-03 0.218E-03
0.699E+02 -.898E+03 -.109E+03 -.753E+02 0.961E+03 0.120E+03 0.448E+01 -.556E+02 -.960E+01 0.467E-03 -.191E-02 -.118E-02
-.197E+03 -.849E+03 0.263E+03 0.205E+03 0.861E+03 -.273E+03 -.797E+01 -.126E+02 0.108E+02 -.779E-03 -.115E-02 0.145E-02
-----------------------------------------------------------------------------------------------
-.835E+02 0.508E+02 0.282E+02 0.568E-13 -.227E-12 -.568E-13 0.835E+02 -.509E+02 -.282E+02 0.102E-02 0.116E-01 -.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50325 7.78346 0.68253 -0.001370 0.001165 0.006462
6.50737 9.75547 4.81780 -0.004979 0.000223 -0.013814
0.75517 7.77936 2.08857 0.001128 -0.004036 -0.004178
0.75681 9.70713 3.44319 -0.003735 0.001213 0.006544
6.56952 13.71849 4.73119 -0.059182 -0.133849 -0.056591
0.78895 13.61021 3.32376 0.012580 -0.066848 0.081166
6.49591 11.61547 0.71639 0.012262 -0.018341 -0.008163
6.47553 5.81154 4.79033 0.006342 0.008554 0.002404
0.76033 11.60932 2.08406 -0.000987 0.014831 -0.018021
0.72735 5.79278 3.40334 0.002139 0.006378 -0.001864
2.55949 16.65750 5.65276 -0.281247 -0.837263 0.894105
6.50562 7.79612 6.11984 0.003764 -0.004953 0.007515
6.50776 9.72389 10.17726 0.001639 0.003307 -0.005939
0.75668 7.81351 7.52092 0.003065 -0.016026 -0.002183
0.76465 9.79514 8.80529 -0.005651 -0.030677 0.027369
6.51142 13.60146 10.28946 -0.020751 -0.032972 -0.093669
0.75991 13.68853 8.94076 0.042296 0.236690 -0.119196
6.51806 11.75292 6.08786 -0.007547 0.000312 -0.014229
6.47585 5.79188 10.21470 0.004530 0.007147 -0.002707
0.76382 11.77069 7.48948 -0.017463 0.101964 0.088484
0.72917 5.81705 8.83265 0.003228 0.004171 -0.003783
2.67139 7.78338 0.68356 0.003430 -0.002017 0.001579
2.67720 9.74389 4.81020 0.002747 0.023772 -0.003376
4.58780 7.78609 2.08796 0.001206 0.001529 0.003294
4.59502 9.71487 3.44405 0.005640 -0.024789 0.026635
2.70189 13.65471 4.69419 0.075070 -0.072092 -0.091453
4.64686 13.66175 3.35948 -0.010542 -0.099994 0.051959
2.69519 11.61182 0.73097 -0.000915 0.020584 -0.012342
2.64345 5.80490 4.78851 0.002084 0.014392 0.007203
4.60357 11.64215 2.12738 0.011541 -0.047409 -0.066140
4.55983 5.79804 3.40368 0.003406 0.014228 -0.003551
2.66989 7.78889 6.11943 0.001686 -0.002575 -0.001211
2.68194 9.72537 10.18171 -0.003016 0.009280 0.004948
4.58768 7.80219 7.51347 0.001311 -0.001409 -0.001327
4.59432 9.77685 8.80199 0.001692 0.010831 0.003248
2.68738 13.59555 10.30588 -0.105514 -0.090185 -0.056712
4.58609 13.67938 8.92235 -0.064929 -0.211415 0.117386
2.68511 11.72915 6.09818 -0.014560 0.055760 -0.005403
2.64429 5.79184 10.21596 0.002135 0.009362 0.002133
4.60258 11.76160 7.49277 0.005186 0.027068 0.049441
4.55960 5.81099 8.83199 0.003569 0.004677 -0.004546
4.63195 16.71522 8.04591 -0.061787 -0.084044 -0.253219
2.68358 15.00407 5.65526 0.030519 0.937370 -0.059562
0.86030 14.93246 2.28693 -0.031956 0.097731 -0.052856
2.55982 4.50546 5.86261 -0.003978 -0.010372 -0.006023
0.64220 4.48426 2.34026 -0.007393 -0.013640 0.004818
2.77736 14.91771 0.50142 0.002110 0.070895 0.094171
0.95260 15.18074 8.27466 -0.454338 1.120100 -0.729530
2.55902 4.48668 0.44555 -0.005558 -0.015549 -0.004604
0.64480 4.53199 7.74186 -0.005155 -0.018827 0.002426
6.56039 15.03757 5.73299 0.056159 0.165210 0.050940
4.71235 14.94784 2.27960 -0.059858 0.097314 -0.023839
6.39026 4.51400 5.86654 -0.005528 -0.011991 -0.005590
4.47635 4.49038 2.33929 -0.006162 -0.010319 0.006220
6.60943 14.93257 0.47486 -0.111775 0.086662 0.154377
4.53549 15.08077 8.04590 0.046903 0.552723 -0.043220
6.39151 4.48710 0.44467 -0.007329 -0.012752 -0.005450
4.47492 4.52328 7.74437 -0.005660 -0.016514 0.004482
0.09532 15.03564 1.63280 0.019144 -0.029520 0.013811
7.15066 4.43015 6.51840 0.008015 0.008428 0.003851
1.40096 4.39453 1.68904 0.007943 0.007166 -0.006217
2.01000 15.03445 1.15196 0.053644 -0.028941 -0.067190
0.38863 15.87152 7.79557 0.614088 -1.408802 0.927146
7.14973 4.39790 1.09687 0.007564 0.005787 0.003297
1.40680 4.44029 7.09292 0.005648 0.006118 -0.004642
7.25376 15.73268 5.69816 -0.159468 -0.112612 -0.126746
3.93710 15.04762 1.63282 0.028639 -0.044034 0.057084
3.31902 4.42030 6.51531 0.009090 0.010005 0.001937
5.23457 4.40001 1.68730 0.006949 0.009145 -0.003287
5.84523 15.03530 1.13640 0.084672 0.001330 -0.076654
3.31799 4.39799 1.09678 0.005407 0.007898 0.004375
5.23626 4.43623 7.09390 0.007817 0.004998 -0.005062
3.37657 18.98868 7.04680 0.384092 -5.246623 -1.016810
3.58832 17.38822 6.82444 0.312065 -0.589489 -0.780027
6.15317 17.14398 7.80709 -0.101700 0.019577 0.054855
2.61157 17.20122 4.18121 -0.039625 0.042451 -0.524185
4.21068 17.24397 9.49826 0.083629 -0.062024 -0.411204
1.00616 16.90744 6.11906 0.337560 0.087911 -0.206010
3.29537 19.83833 7.21560 -0.927767 6.626689 1.733769
4.37620 18.43263 5.56551 0.272088 -1.130042 0.502891
-----------------------------------------------------------------------------------
total drift: 0.058724 -0.007338 0.054233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3702812202 eV
energy without entropy= -444.3493104489 energy(sigma->0) = -444.36329096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.792
6 0.709 0.932 0.153 1.793
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.623 0.929 0.463 2.015
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.710 0.931 0.153 1.794
17 0.704 0.916 0.170 1.790
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.918 0.164 1.787
27 0.709 0.924 0.152 1.785
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.705 0.916 0.163 1.784
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.621 0.934 0.471 2.025
43 1.239 2.957 0.005 4.201
44 1.247 2.937 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 2.943 0.008 4.186
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.943 0.010 4.196
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.135 0.005 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.170 0.012 0.001 0.183
74 1.007 2.038 0.008 3.054
75 1.473 3.751 0.005 5.230
76 1.476 3.753 0.006 5.236
77 1.475 3.742 0.006 5.223
78 1.472 3.751 0.005 5.227
79 1.470 3.808 0.011 5.288
80 1.500 3.585 0.002 5.087
--------------------------------------------------
tot 61.82 110.38 4.99 177.19
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 784.240
User time (sec): 782.536
System time (sec): 1.704
Elapsed time (sec): 784.338
Maximum memory used (kb): 1600588.
Average memory used (kb): N/A
Minor page faults: 168969
Major page faults: 0
Voluntary context switches: 8530