./iterations/neb0_image07_iter56_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 20:43:59
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 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.33 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.851 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.103 0.543 0.826- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.357 0.542 0.433- 43 1.65 27 2.35 6 2.37 38 2.39
27 0.609 0.539 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72
43 0.368 0.596 0.515- 26 1.65 11 1.66
44 0.111 0.590 0.210- 59 1.01 6 1.68
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 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.142 0.602 0.770- 63 0.99 17 1.66
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 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
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 0.045- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 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 0.011 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 0.106- 47 1.01
63 0.058 0.621 0.716- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.622 0.518- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.754 0.659- 79 0.96
74 0.446 0.688 0.647- 42 1.72 11 1.75
75 0.792 0.679 0.716- 42 1.60
76 0.299 0.680 0.379- 11 1.61
77 0.547 0.680 0.879- 42 1.60
78 0.139 0.667 0.567- 11 1.66
79 0.431 0.792 0.663- 73 0.96
80 0.565 0.688 0.491- 11 1.85
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)
0.849153620 0.307520000 0.063023140
0.849732630 0.385212450 0.444743120
0.099197600 0.307359200 0.192910640
0.099481350 0.383521690 0.317958480
0.857479840 0.541001810 0.437481840
0.104294110 0.538209000 0.307844960
0.851136080 0.458857840 0.065454990
0.845379750 0.229665750 0.442187200
0.100507440 0.458960680 0.194099200
0.095250730 0.228914940 0.313937340
0.343422010 0.661210240 0.517166780
0.849418740 0.307915530 0.564886840
0.850057360 0.384105620 0.939045950
0.099536170 0.308998480 0.694124660
0.100231180 0.387565370 0.812087060
0.850180820 0.537596850 0.948999760
0.102882200 0.542541230 0.826480860
0.851059290 0.463947740 0.562582510
0.845399070 0.228909500 0.942617880
0.100206350 0.466811090 0.692978250
0.095620470 0.230008730 0.814904940
0.349025260 0.307509720 0.062931510
0.349181620 0.386329630 0.445013290
0.598937160 0.307657150 0.192903650
0.599552580 0.383834560 0.318335690
0.357431540 0.541540790 0.432769830
0.608772030 0.538704810 0.308078870
0.351578510 0.458351630 0.067826240
0.345300520 0.229709660 0.441995450
0.602759460 0.459329350 0.194310690
0.595371510 0.229190830 0.313992810
0.348929480 0.308375530 0.564180520
0.349804070 0.384164380 0.939701360
0.598876350 0.308262610 0.693579540
0.599498780 0.386263860 0.812397550
0.350239350 0.536347310 0.952516050
0.597932900 0.539454490 0.824628010
0.349699700 0.465296740 0.562587920
0.345541330 0.228889410 0.942757330
0.600007690 0.464532420 0.691806870
0.595363080 0.229583510 0.814688380
0.597003020 0.659683690 0.744794190
0.368274890 0.595980260 0.515357790
0.111242710 0.589762860 0.210469250
0.334584380 0.178269050 0.540747170
0.084239590 0.177170320 0.216050700
0.364718430 0.588733500 0.047196010
0.141990600 0.602044770 0.769597020
0.334332530 0.177296670 0.041011190
0.084528580 0.179248290 0.714270800
0.862558660 0.591922520 0.533521030
0.614939960 0.590882210 0.212315630
0.834301990 0.178262250 0.541007190
0.584533690 0.177516520 0.215911630
0.860839190 0.589865120 0.044518130
0.597658230 0.595250830 0.745307410
0.834439750 0.177309580 0.040861220
0.584499160 0.178657910 0.714574960
0.011415910 0.593211950 0.150171120
0.933427010 0.175119760 0.601295240
0.183128150 0.173720520 0.155791060
0.263697200 0.593973070 0.105578130
0.058134390 0.620887540 0.716462790
0.933357660 0.173834080 0.101083420
0.183936200 0.175648990 0.654342580
0.939520310 0.622342330 0.518216350
0.513575670 0.594157970 0.152921990
0.433675500 0.174785950 0.600918400
0.683456010 0.174059530 0.155680610
0.761422360 0.594339040 0.104889870
0.433267210 0.173906640 0.101247850
0.683744080 0.175300570 0.654419900
0.433678280 0.754310650 0.659349590
0.445757920 0.687980930 0.647242340
0.791761490 0.679015310 0.716065940
0.298837580 0.680264820 0.378701110
0.546784860 0.680362530 0.879344020
0.138951200 0.667268300 0.566743550
0.431369920 0.792237480 0.663236540
0.565028710 0.687687890 0.490519580
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)
0.84915362 0.30752000 0.06302314
0.84973263 0.38521245 0.44474312
0.09919760 0.30735920 0.19291064
0.09948135 0.38352169 0.31795848
0.85747984 0.54100181 0.43748184
0.10429411 0.53820900 0.30784496
0.85113608 0.45885784 0.06545499
0.84537975 0.22966575 0.44218720
0.10050744 0.45896068 0.19409920
0.09525073 0.22891494 0.31393734
0.34342201 0.66121024 0.51716678
0.84941874 0.30791553 0.56488684
0.85005736 0.38410562 0.93904595
0.09953617 0.30899848 0.69412466
0.10023118 0.38756537 0.81208706
0.85018082 0.53759685 0.94899976
0.10288220 0.54254123 0.82648086
0.85105929 0.46394774 0.56258251
0.84539907 0.22890950 0.94261788
0.10020635 0.46681109 0.69297825
0.09562047 0.23000873 0.81490494
0.34902526 0.30750972 0.06293151
0.34918162 0.38632963 0.44501329
0.59893716 0.30765715 0.19290365
0.59955258 0.38383456 0.31833569
0.35743154 0.54154079 0.43276983
0.60877203 0.53870481 0.30807887
0.35157851 0.45835163 0.06782624
0.34530052 0.22970966 0.44199545
0.60275946 0.45932935 0.19431069
0.59537151 0.22919083 0.31399281
0.34892948 0.30837553 0.56418052
0.34980407 0.38416438 0.93970136
0.59887635 0.30826261 0.69357954
0.59949878 0.38626386 0.81239755
0.35023935 0.53634731 0.95251605
0.59793290 0.53945449 0.82462801
0.34969970 0.46529674 0.56258792
0.34554133 0.22888941 0.94275733
0.60000769 0.46453242 0.69180687
0.59536308 0.22958351 0.81468838
0.59700302 0.65968369 0.74479419
0.36827489 0.59598026 0.51535779
0.11124271 0.58976286 0.21046925
0.33458438 0.17826905 0.54074717
0.08423959 0.17717032 0.21605070
0.36471843 0.58873350 0.04719601
0.14199060 0.60204477 0.76959702
0.33433253 0.17729667 0.04101119
0.08452858 0.17924829 0.71427080
0.86255866 0.59192252 0.53352103
0.61493996 0.59088221 0.21231563
0.83430199 0.17826225 0.54100719
0.58453369 0.17751652 0.21591163
0.86083919 0.58986512 0.04451813
0.59765823 0.59525083 0.74530741
0.83443975 0.17730958 0.04086122
0.58449916 0.17865791 0.71457496
0.01141591 0.59321195 0.15017112
0.93342701 0.17511976 0.60129524
0.18312815 0.17372052 0.15579106
0.26369720 0.59397307 0.10557813
0.05813439 0.62088754 0.71646279
0.93335766 0.17383408 0.10108342
0.18393620 0.17564899 0.65434258
0.93952031 0.62234233 0.51821635
0.51357567 0.59415797 0.15292199
0.43367550 0.17478595 0.60091840
0.68345601 0.17405953 0.15568061
0.76142236 0.59433904 0.10488987
0.43326721 0.17390664 0.10124785
0.68374408 0.17530057 0.65441990
0.43367828 0.75431065 0.65934959
0.44575792 0.68798093 0.64724234
0.79176149 0.67901531 0.71606594
0.29883758 0.68026482 0.37870111
0.54678486 0.68036253 0.87934402
0.13895120 0.66726830 0.56674355
0.43136992 0.79223748 0.66323654
0.56502871 0.68768789 0.49051958
position of ions in cartesian coordinates (Angst):
6.50714911 7.78831302 0.68299815
6.51158612 9.75596755 4.81979682
0.76016113 7.78424057 2.09062276
0.76233553 9.71314703 3.44579872
6.57095376 13.70152004 4.74110445
0.79921619 13.63078878 3.33619587
6.52234089 11.62112543 0.70935274
6.47822956 5.81656072 4.79209766
0.77019856 11.62372997 2.10350350
0.72991587 5.79754555 3.40222058
2.63167720 16.74594278 5.60467086
6.50918075 7.79833030 6.12182556
6.51407456 9.72793575 10.17668511
0.76275562 7.82575730 7.52240941
0.76808156 9.81555807 8.80079861
6.51502064 13.61528534 10.28455714
0.78839659 13.74050770 8.95678796
6.52175245 11.75003325 6.09685293
6.47837761 5.79740778 10.21539505
0.76789128 11.82255103 7.50998547
0.73274922 5.82524710 8.83133671
2.67461547 7.78805267 0.68200514
2.67581367 9.78426148 4.82272473
4.58971535 7.79178651 2.09054701
4.59443138 9.72107083 3.44988664
2.73903363 13.71517036 4.69003917
4.66508094 13.64334576 3.33873081
2.69418128 11.60830505 0.73505060
2.64607241 5.81767279 4.79001961
4.61900602 11.63306698 2.10579547
4.56239142 5.80453280 3.40282172
2.67388150 7.80998035 6.11417098
2.68058357 9.72942392 10.18378796
4.58924936 7.80712051 7.51650181
4.59401910 9.78259577 8.80416347
2.68391916 13.58363924 10.32266409
4.58201961 13.66233230 8.93670815
2.67978377 11.78419830 6.09691156
2.64791777 5.79689898 10.21690630
4.59791893 11.76484098 7.49729092
4.56232682 5.81447789 8.82898979
4.57489384 16.70728107 8.07152828
2.82212731 15.09391526 5.58506636
0.85246401 14.93645214 2.28090998
2.56395356 4.51487761 5.86021768
0.64553640 4.48705096 2.34139761
2.79487380 14.91038237 0.51147543
1.08808817 15.24750625 8.34032300
2.56202361 4.49025092 0.44444893
0.64775096 4.53967804 7.74073837
6.60987327 14.99114813 5.78190612
4.71234641 14.96480103 2.30091968
6.39333958 4.51470540 5.86303558
4.47934012 4.49581889 2.33989047
6.59669680 14.93904200 0.48245455
4.57991478 15.07544157 8.07709018
6.39439525 4.49057788 0.44282367
4.47907551 4.52472596 7.74403463
0.08748126 15.02380449 1.62744347
7.15294452 4.43511807 6.51639285
1.40332933 4.39968063 1.68834822
2.02073801 15.04308077 1.14417765
0.44548964 15.72472202 7.76449354
7.15241308 4.40255668 1.09546730
1.40952149 4.44852145 7.09128067
7.19963809 15.76156632 5.61604532
3.93558172 15.04776358 1.65725537
3.32329872 4.42666393 6.51230894
5.23739175 4.40826647 1.68715125
5.83485569 15.05234939 1.13671879
3.32016996 4.40439435 1.09724927
5.23959926 4.43969730 7.09211861
3.32332003 19.10382238 7.14554294
3.41588752 17.42394263 7.01433352
6.06734747 17.19687754 7.76019277
2.29002226 17.22852288 4.10408239
4.19006706 17.23099751 9.52967977
1.06479694 16.89937042 6.14194720
3.30563083 20.06436487 7.18766683
4.32987151 17.41652104 5.31588822
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2360
Maximum index for augmentation-charges 4218 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100932E+04 (-0.1160183E+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 = 23569.27595421
-Hartree energ DENC = -37747.46673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02744976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01736858
eigenvalues EBANDS = -531.00904484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.93234341 eV
energy without entropy = 2100.91497483 energy(sigma->0) = 2100.92655388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238828E+04 (-0.2146136E+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 = 23569.27595421
-Hartree energ DENC = -37747.46673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02744976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01954126
eigenvalues EBANDS = -2769.83873053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.89516960 eV
energy without entropy = -137.91471086 energy(sigma->0) = -137.90168335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3261757E+03 (-0.3212790E+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 = 23569.27595421
-Hartree energ DENC = -37747.46673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02744976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02913193
eigenvalues EBANDS = -3095.96573192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.07084418 eV
energy without entropy = -464.04171225 energy(sigma->0) = -464.06113354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1327355E+02 (-0.1322569E+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 = 23569.27595421
-Hartree energ DENC = -37747.46673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02744976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02894772
eigenvalues EBANDS = -3109.23946167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.34438972 eV
energy without entropy = -477.31544200 energy(sigma->0) = -477.33474048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4571078E+00 (-0.4568656E+00)
number of electron 325.9999986 magnetization
augmentation part 12.2199444 magnetization
Broyden mixing:
rms(total) = 0.42757E+01 rms(broyden)= 0.42723E+01
rms(prec ) = 0.44715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -37747.46673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02744976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02899446
eigenvalues EBANDS = -3109.69652271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.80149750 eV
energy without entropy = -477.77250304 energy(sigma->0) = -477.79183268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2918887E+02 (-0.1469918E+02)
number of electron 325.9999968 magnetization
augmentation part 9.3705216 magnetization
Broyden mixing:
rms(total) = 0.27089E+01 rms(broyden)= 0.27066E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38156.13664408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46179947
PAW double counting = 19872.43226095 -19203.52079640
entropy T*S EENTRO = 0.03143628
eigenvalues EBANDS = -2692.03851671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.61263208 eV
energy without entropy = -448.64406836 energy(sigma->0) = -448.62311084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2711460E+01 (-0.2631310E+01)
number of electron 325.9999974 magnetization
augmentation part 8.8553610 magnetization
Broyden mixing:
rms(total) = 0.12553E+01 rms(broyden)= 0.12550E+01
rms(prec ) = 0.12828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38199.39190194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26799781
PAW double counting = 26739.53502694 -26070.50883136
entropy T*S EENTRO = -0.02626979
eigenvalues EBANDS = -2649.93502219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90117211 eV
energy without entropy = -445.87490232 energy(sigma->0) = -445.89241552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2221676E+00 (-0.6602460E+00)
number of electron 325.9999993 magnetization
augmentation part 9.4051134 magnetization
Broyden mixing:
rms(total) = 0.79907E+00 rms(broyden)= 0.79643E+00
rms(prec ) = 0.88015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.7567 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38203.29010442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85526338
PAW double counting = 30685.79906034 -30015.98645004
entropy T*S EENTRO = -0.04808588
eigenvalues EBANDS = -2648.16651633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67900454 eV
energy without entropy = -445.63091866 energy(sigma->0) = -445.66297591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1500950E+01 (-0.2900996E+01)
number of electron 325.9999968 magnetization
augmentation part 9.0433041 magnetization
Broyden mixing:
rms(total) = 0.69097E+00 rms(broyden)= 0.68701E+00
rms(prec ) = 0.75888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
2.1188 0.8804 0.8804 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38241.94114949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69343266
PAW double counting = 33241.97114616 -32572.73702103
entropy T*S EENTRO = 0.01616158
eigenvalues EBANDS = -2614.34035319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17995489 eV
energy without entropy = -447.19611647 energy(sigma->0) = -447.18534208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8667636E+00 (-0.1467450E+00)
number of electron 325.9999966 magnetization
augmentation part 8.9874399 magnetization
Broyden mixing:
rms(total) = 0.58428E+00 rms(broyden)= 0.58395E+00
rms(prec ) = 0.64964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.2613 1.0074 1.0074 0.5991 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38256.70157621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98562042
PAW double counting = 34384.18489960 -33714.93930082
entropy T*S EENTRO = 0.00336972
eigenvalues EBANDS = -2600.00403239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31319127 eV
energy without entropy = -446.31656099 energy(sigma->0) = -446.31431451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.6858330E+00 (-0.8129121E-01)
number of electron 325.9999969 magnetization
augmentation part 9.0489470 magnetization
Broyden mixing:
rms(total) = 0.42356E+00 rms(broyden)= 0.42343E+00
rms(prec ) = 0.48551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.3438 1.1004 1.1004 0.7053 0.7053 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38258.22173099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08360690
PAW double counting = 34509.44152802 -33839.91185881
entropy T*S EENTRO = 0.02090457
eigenvalues EBANDS = -2598.19763638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62735828 eV
energy without entropy = -445.64826285 energy(sigma->0) = -445.63432647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1867038E+00 (-0.2830340E+00)
number of electron 325.9999986 magnetization
augmentation part 9.3115760 magnetization
Broyden mixing:
rms(total) = 0.36088E+00 rms(broyden)= 0.35580E+00
rms(prec ) = 0.40150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.5192 1.1202 1.0373 1.0373 0.6259 0.6259 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38260.38134166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07729854
PAW double counting = 34463.22190354 -33793.54323206
entropy T*S EENTRO = -0.06958445
eigenvalues EBANDS = -2595.90352675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44065443 eV
energy without entropy = -445.37106997 energy(sigma->0) = -445.41745961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2096495E-01 (-0.1246199E+00)
number of electron 325.9999971 magnetization
augmentation part 9.1231674 magnetization
Broyden mixing:
rms(total) = 0.22220E+00 rms(broyden)= 0.21865E+00
rms(prec ) = 0.25348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
2.5340 1.1659 1.0260 1.0260 0.6411 0.6411 0.4441 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38264.83420247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60629071
PAW double counting = 34682.91591420 -34013.32801040
entropy T*S EENTRO = -0.02449964
eigenvalues EBANDS = -2591.95494018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46161937 eV
energy without entropy = -445.43711973 energy(sigma->0) = -445.45345283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1151003E-01 (-0.6613828E-02)
number of electron 325.9999971 magnetization
augmentation part 9.1117125 magnetization
Broyden mixing:
rms(total) = 0.20321E+00 rms(broyden)= 0.20315E+00
rms(prec ) = 0.23416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
2.5219 1.7922 1.0004 1.0004 0.7016 0.7016 0.5546 0.5546 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38265.54526266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64574415
PAW double counting = 34694.47474236 -34024.88643716
entropy T*S EENTRO = -0.02536596
eigenvalues EBANDS = -2591.27135847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45010934 eV
energy without entropy = -445.42474337 energy(sigma->0) = -445.44165402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3398084E-01 (-0.4936042E-02)
number of electron 325.9999973 magnetization
augmentation part 9.1398777 magnetization
Broyden mixing:
rms(total) = 0.12662E+00 rms(broyden)= 0.12649E+00
rms(prec ) = 0.14646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.4678 2.4678 1.0044 1.0044 0.9746 0.7611 0.7611 0.6000 0.6000 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38265.84242432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64003528
PAW double counting = 34589.04455969 -33919.39642977
entropy T*S EENTRO = -0.01956113
eigenvalues EBANDS = -2591.00013666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41612850 eV
energy without entropy = -445.39656737 energy(sigma->0) = -445.40960812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1085030E-01 (-0.2470089E-02)
number of electron 325.9999977 magnetization
augmentation part 9.1922020 magnetization
Broyden mixing:
rms(total) = 0.35786E-01 rms(broyden)= 0.33060E-01
rms(prec ) = 0.35809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.7084 2.4058 1.0681 1.0681 0.9342 0.9342 0.5947 0.5947 0.6311 0.6311
0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38266.58388543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63718028
PAW double counting = 34520.84807619 -33851.16090851
entropy T*S EENTRO = -0.04086579
eigenvalues EBANDS = -2590.26270336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40527820 eV
energy without entropy = -445.36441242 energy(sigma->0) = -445.39165627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5488658E-02 (-0.7540084E-03)
number of electron 325.9999976 magnetization
augmentation part 9.1885164 magnetization
Broyden mixing:
rms(total) = 0.25318E-01 rms(broyden)= 0.25314E-01
rms(prec ) = 0.27228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.7032 2.4523 1.0792 1.0792 0.9294 0.9294 0.5911 0.5911 0.6055 0.6055
0.3395 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38267.17817505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67288648
PAW double counting = 34532.44142132 -33862.76217337
entropy T*S EENTRO = -0.03550449
eigenvalues EBANDS = -2589.70705017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41076686 eV
energy without entropy = -445.37526237 energy(sigma->0) = -445.39893203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5082495E-03 (-0.5522605E-04)
number of electron 325.9999976 magnetization
augmentation part 9.1899763 magnetization
Broyden mixing:
rms(total) = 0.21195E-01 rms(broyden)= 0.21188E-01
rms(prec ) = 0.22665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.9321 2.3937 1.3591 0.9086 0.9086 0.6024 0.6024 0.9401 0.9401 0.8516
0.6963 0.6963 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38267.42518042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68213764
PAW double counting = 34535.34194518 -33865.66782151
entropy T*S EENTRO = -0.03659818
eigenvalues EBANDS = -2589.46358623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41127511 eV
energy without entropy = -445.37467693 energy(sigma->0) = -445.39907572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1777792E-02 (-0.9685015E-04)
number of electron 325.9999976 magnetization
augmentation part 9.1861424 magnetization
Broyden mixing:
rms(total) = 0.11501E-01 rms(broyden)= 0.11499E-01
rms(prec ) = 0.12706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
3.1185 2.3115 1.6578 1.6578 1.0690 1.0690 0.5998 0.5998 0.7565 0.7565
0.7640 0.7640 0.3359 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38268.40135697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73665921
PAW double counting = 34566.54964111 -33896.89817471
entropy T*S EENTRO = -0.03658053
eigenvalues EBANDS = -2588.52106942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41305290 eV
energy without entropy = -445.37647237 energy(sigma->0) = -445.40085939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1953656E-02 (-0.1292345E-03)
number of electron 325.9999976 magnetization
augmentation part 9.1794396 magnetization
Broyden mixing:
rms(total) = 0.15091E-01 rms(broyden)= 0.15056E-01
rms(prec ) = 0.17361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
3.0813 2.1945 2.1945 1.6852 0.6004 0.6004 0.9945 0.9945 0.8942 0.8942
0.7915 0.7915 0.6539 0.6539 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.03434933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76852445
PAW double counting = 34594.54993824 -33924.91287477
entropy T*S EENTRO = -0.03409054
eigenvalues EBANDS = -2587.90998303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41500656 eV
energy without entropy = -445.38091602 energy(sigma->0) = -445.40364305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1124298E-02 (-0.3904447E-04)
number of electron 325.9999976 magnetization
augmentation part 9.1850651 magnetization
Broyden mixing:
rms(total) = 0.43019E-02 rms(broyden)= 0.41336E-02
rms(prec ) = 0.46420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.9111 2.9111 2.5793 1.1797 1.1797 1.1898 1.0073 1.0073 0.6000 0.6000
0.7587 0.7587 0.7723 0.7723 0.6310 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.21313095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76964420
PAW double counting = 34599.71103239 -33930.07471875
entropy T*S EENTRO = -0.03736660
eigenvalues EBANDS = -2587.72941958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41613086 eV
energy without entropy = -445.37876426 energy(sigma->0) = -445.40367532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7997458E-03 (-0.1536899E-04)
number of electron 325.9999976 magnetization
augmentation part 9.1848649 magnetization
Broyden mixing:
rms(total) = 0.45418E-02 rms(broyden)= 0.45411E-02
rms(prec ) = 0.49492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
3.2508 3.2508 2.6420 1.6236 1.6236 0.6002 0.6002 0.9436 0.9436 0.9376
0.9376 0.9214 0.7673 0.7673 0.6624 0.6624 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.32073472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77526564
PAW double counting = 34604.87285412 -33935.24203162
entropy T*S EENTRO = -0.03697451
eigenvalues EBANDS = -2587.62313793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41693060 eV
energy without entropy = -445.37995609 energy(sigma->0) = -445.40460576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7233099E-03 (-0.1353815E-04)
number of electron 325.9999976 magnetization
augmentation part 9.1864391 magnetization
Broyden mixing:
rms(total) = 0.47947E-02 rms(broyden)= 0.47630E-02
rms(prec ) = 0.55256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
4.5854 2.7515 2.5188 1.4831 1.4831 1.4779 0.6002 0.6002 0.9434 0.9434
0.9487 0.9487 0.7653 0.7653 0.3360 0.8468 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.37202032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78039831
PAW double counting = 34604.11536089 -33934.48625457
entropy T*S EENTRO = -0.03825787
eigenvalues EBANDS = -2587.57470878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41765391 eV
energy without entropy = -445.37939604 energy(sigma->0) = -445.40490129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2705334E-03 (-0.5422751E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1873175 magnetization
Broyden mixing:
rms(total) = 0.65519E-02 rms(broyden)= 0.65443E-02
rms(prec ) = 0.76733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
4.6400 2.9324 2.4506 1.7365 1.4703 1.4703 0.9458 0.9458 0.6002 0.6002
0.9463 0.9463 0.9677 0.7589 0.7589 0.3360 0.6896 0.6896 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.31437761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77850865
PAW double counting = 34601.65096015 -33932.01938906
entropy T*S EENTRO = -0.03869047
eigenvalues EBANDS = -2587.63276452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41792445 eV
energy without entropy = -445.37923398 energy(sigma->0) = -445.40502762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5107332E-04 (-0.1370967E-05)
number of electron 325.9999976 magnetization
augmentation part 9.1861242 magnetization
Broyden mixing:
rms(total) = 0.28920E-02 rms(broyden)= 0.28718E-02
rms(prec ) = 0.33296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
5.0446 2.7402 2.1938 1.8031 1.8031 1.4264 1.4264 0.6002 0.6002 0.9478
0.9478 0.9420 0.9420 0.7702 0.7702 0.3360 0.7241 0.7241 0.7123 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.26105167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77757365
PAW double counting = 34601.71179890 -33932.07952806
entropy T*S EENTRO = -0.03777025
eigenvalues EBANDS = -2587.68682650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41797552 eV
energy without entropy = -445.38020527 energy(sigma->0) = -445.40538543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.9695047E-04 (-0.1060495E-05)
number of electron 325.9999976 magnetization
augmentation part 9.1864379 magnetization
Broyden mixing:
rms(total) = 0.27312E-02 rms(broyden)= 0.27308E-02
rms(prec ) = 0.32228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
5.6204 2.7490 2.2354 2.2354 1.7579 1.5187 1.2672 1.2672 0.6002 0.6002
0.9574 0.9574 0.9754 0.8649 0.8649 0.7690 0.7690 0.3360 0.6868 0.6868
0.6553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.16788521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77516453
PAW double counting = 34599.28472527 -33929.65147836
entropy T*S EENTRO = -0.03781896
eigenvalues EBANDS = -2587.77860815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41807247 eV
energy without entropy = -445.38025351 energy(sigma->0) = -445.40546615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.8099462E-04 (-0.2148364E-05)
number of electron 325.9999976 magnetization
augmentation part 9.1866251 magnetization
Broyden mixing:
rms(total) = 0.26258E-02 rms(broyden)= 0.26255E-02
rms(prec ) = 0.30726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
6.1031 2.7216 2.7216 2.5539 1.5492 1.5492 1.4272 1.4272 0.6002 0.6002
0.9490 0.9490 0.3360 0.9181 0.9181 0.7660 0.7660 0.8367 0.8367 0.6706
0.6990 0.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.06595108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77287378
PAW double counting = 34597.85883730 -33928.22543744
entropy T*S EENTRO = -0.03777340
eigenvalues EBANDS = -2587.87853104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41815346 eV
energy without entropy = -445.38038006 energy(sigma->0) = -445.40556233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1764674E-04 (-0.5202352E-06)
number of electron 325.9999976 magnetization
augmentation part 9.1858940 magnetization
Broyden mixing:
rms(total) = 0.80724E-03 rms(broyden)= 0.78228E-03
rms(prec ) = 0.91272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
6.5802 3.0440 3.0440 2.5853 1.5238 1.5238 1.5722 1.0165 1.0165 0.6002
0.6002 0.3360 0.9414 0.9414 0.9914 0.9914 0.8769 0.8769 0.7704 0.7704
0.6676 0.7015 0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38269.02107874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77296361
PAW double counting = 34597.50428578 -33927.87091073
entropy T*S EENTRO = -0.03734756
eigenvalues EBANDS = -2587.92391190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41817111 eV
energy without entropy = -445.38082355 energy(sigma->0) = -445.40572192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1863528E-04 (-0.3055980E-06)
number of electron 325.9999976 magnetization
augmentation part 9.1856657 magnetization
Broyden mixing:
rms(total) = 0.31086E-03 rms(broyden)= 0.29137E-03
rms(prec ) = 0.30955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
6.8239 2.9692 2.7202 2.7202 2.1179 1.4778 1.4778 1.2765 1.2765 0.6002
0.6002 0.9453 0.9453 1.0098 1.0098 0.3360 0.7690 0.7690 0.8337 0.8337
0.7309 0.6725 0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38268.95441486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77120434
PAW double counting = 34596.65776664 -33927.02360390
entropy T*S EENTRO = -0.03716827
eigenvalues EBANDS = -2587.98980212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41818975 eV
energy without entropy = -445.38102148 energy(sigma->0) = -445.40580032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4559872E-05 (-0.1914274E-06)
number of electron 325.9999976 magnetization
augmentation part 9.1856657 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23569.27595421
-Hartree energ DENC = -38268.93696930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77077729
PAW double counting = 34596.85116656 -33927.21666170
entropy T*S EENTRO = -0.03721618
eigenvalues EBANDS = -2588.00711940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41819431 eV
energy without entropy = -445.38097812 energy(sigma->0) = -445.40578891
--------------------------------------------------------------------------------------------------------
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 -89.7397 2 -89.7593 3 -89.7364 4 -89.7313 5 -89.8915
6 -89.8788 7 -89.5892 8 -90.0799 9 -89.5939 10 -90.0726
11 -90.4737 12 -89.7019 13 -89.7389 14 -89.7182 15 -89.8015
16 -89.8276 17 -89.8078 18 -89.7181 19 -90.0709 20 -89.7410
21 -90.0826 22 -89.7319 23 -89.7862 24 -89.7407 25 -89.7357
26 -89.9358 27 -89.8629 28 -89.5606 29 -90.0870 30 -89.5859
31 -90.0728 32 -89.7160 33 -89.7407 34 -89.7117 35 -89.7897
36 -89.7732 37 -89.9784 38 -89.7394 39 -90.0665 40 -89.7529
41 -90.0795 42 -90.6015 43 -76.3222 44 -76.6308 45 -76.8690
46 -76.8655 47 -76.5838 48 -76.3429 49 -76.8641 50 -76.8697
51 -76.4454 52 -76.6297 53 -76.8578 54 -76.8646 55 -76.6327
56 -76.6086 57 -76.8682 58 -76.8610 59 -39.8322 60 -40.1730
61 -40.2011 62 -39.8035 63 -40.0433 64 -40.2033 65 -40.1773
66 -40.1981 67 -39.7795 68 -40.1841 69 -40.2001 70 -39.8106
71 -40.2003 72 -40.1701 73 -38.2640 74 -69.2279 75 -80.8152
76 -79.9807 77 -80.6537 78 -80.2774 79 -78.2094 80 -80.3042
E-fermi : -0.7664 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1579 2.00000
2 -24.6840 2.00000
3 -24.6470 2.00000
4 -24.0623 2.00000
5 -23.6596 2.00000
6 -22.5617 2.00000
7 -21.6031 2.00000
8 -21.5595 2.00000
9 -21.4411 2.00000
10 -21.0734 2.00000
11 -21.0713 2.00000
12 -21.0705 2.00000
13 -21.0666 2.00000
14 -20.8604 2.00000
15 -20.8405 2.00000
16 -20.7187 2.00000
17 -20.6342 2.00000
18 -20.6340 2.00000
19 -20.5737 2.00000
20 -20.5405 2.00000
21 -20.3276 2.00000
22 -20.2704 2.00000
23 -15.6101 2.00000
24 -12.2422 2.00000
25 -11.5642 2.00000
26 -11.2449 2.00000
27 -11.1681 2.00000
28 -10.8380 2.00000
29 -10.7990 2.00000
30 -10.6163 2.00000
31 -10.5041 2.00000
32 -10.3012 2.00000
33 -10.2843 2.00000
34 -10.1805 2.00000
35 -10.1784 2.00000
36 -10.0787 2.00000
37 -10.0499 2.00000
38 -9.9532 2.00000
39 -9.9308 2.00000
40 -9.9102 2.00000
41 -9.6101 2.00000
42 -9.5376 2.00000
43 -9.5098 2.00000
44 -9.4924 2.00000
45 -9.3688 2.00000
46 -9.1831 2.00000
47 -9.1560 2.00000
48 -9.0487 2.00000
49 -8.9565 2.00000
50 -8.7432 2.00000
51 -8.7146 2.00000
52 -8.6003 2.00000
53 -8.5458 2.00000
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55 -8.2578 2.00000
56 -8.0006 2.00000
57 -7.9043 2.00000
58 -7.8434 2.00000
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60 -7.6693 2.00000
61 -7.5612 2.00000
62 -7.5246 2.00000
63 -7.4810 2.00000
64 -7.3373 2.00000
65 -7.1159 2.00000
66 -7.0044 2.00000
67 -6.9722 2.00000
68 -6.9067 2.00000
69 -6.8431 2.00000
70 -6.8093 2.00000
71 -6.7599 2.00000
72 -6.7224 2.00000
73 -6.6856 2.00000
74 -6.6183 2.00000
75 -6.5415 2.00000
76 -6.4587 2.00000
77 -6.3491 2.00000
78 -6.2488 2.00000
79 -6.1996 2.00000
80 -6.1206 2.00000
81 -5.9603 2.00000
82 -5.8290 2.00000
83 -5.7413 2.00000
84 -5.6843 2.00000
85 -5.6609 2.00000
86 -5.6144 2.00000
87 -5.5981 2.00000
88 -5.5205 2.00000
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90 -5.4143 2.00000
91 -5.4073 2.00000
92 -5.2206 2.00000
93 -5.1155 2.00000
94 -5.0871 2.00000
95 -4.9864 2.00000
96 -4.9582 2.00000
97 -4.9283 2.00000
98 -4.8989 2.00000
99 -4.8883 2.00000
100 -4.8826 2.00000
101 -4.7273 2.00000
102 -4.6845 2.00000
103 -4.6621 2.00000
104 -4.6035 2.00000
105 -4.5848 2.00000
106 -4.5509 2.00000
107 -4.5288 2.00000
108 -4.5159 2.00000
109 -4.4938 2.00000
110 -4.4465 2.00000
111 -4.3623 2.00000
112 -4.3285 2.00000
113 -4.3216 2.00000
114 -4.2617 2.00000
115 -4.2577 2.00000
116 -4.1905 2.00000
117 -4.1105 2.00000
118 -4.0577 2.00000
119 -4.0265 2.00000
120 -3.9966 2.00000
121 -3.9815 2.00000
122 -3.9762 2.00000
123 -3.9195 2.00000
124 -3.8150 2.00000
125 -3.6603 2.00000
126 -3.6065 2.00000
127 -3.5954 2.00000
128 -3.5909 2.00000
129 -3.5627 2.00000
130 -3.4918 2.00000
131 -3.4251 2.00000
132 -3.3868 2.00000
133 -3.3635 2.00000
134 -3.3196 2.00000
135 -3.2950 2.00000
136 -3.0722 2.00000
137 -3.0381 2.00000
138 -2.5391 2.00000
139 -2.5238 2.00000
140 -2.5022 2.00000
141 -2.3911 2.00000
142 -2.3836 2.00000
143 -2.3604 2.00000
144 -2.3097 2.00000
145 -2.2250 2.00000
146 -2.2209 2.00000
147 -2.2050 2.00000
148 -2.1769 2.00000
149 -2.1315 2.00000
150 -2.1236 2.00000
151 -2.1060 2.00000
152 -2.0573 2.00000
153 -1.9610 2.00000
154 -1.9424 2.00000
155 -1.8492 2.00000
156 -1.8352 2.00000
157 -1.6975 2.00000
158 -1.6364 2.00000
159 -1.5283 2.00000
160 -1.3355 2.00043
161 -1.0796 2.04929
162 -0.8571 1.68697
163 -0.7176 0.60026
164 -0.5383 -0.06847
165 0.4251 -0.00000
166 0.7445 -0.00000
167 0.7486 -0.00000
168 0.8132 -0.00000
169 0.8215 -0.00000
170 0.8278 -0.00000
171 0.9998 -0.00000
172 1.0233 -0.00000
173 1.0649 -0.00000
174 1.1021 -0.00000
175 1.1551 -0.00000
176 1.3112 -0.00000
177 1.3337 -0.00000
178 1.4811 -0.00000
179 1.6711 -0.00000
180 1.6992 -0.00000
181 1.8078 -0.00000
182 1.8182 -0.00000
183 2.1803 -0.00000
184 2.1893 -0.00000
185 2.2568 -0.00000
186 2.3363 -0.00000
187 2.3627 -0.00000
188 2.3934 -0.00000
189 2.5079 -0.00000
190 2.5514 -0.00000
191 2.5812 -0.00000
192 2.6054 -0.00000
193 2.6271 -0.00000
194 2.6761 -0.00000
195 2.6853 -0.00000
196 2.9192 -0.00000
197 2.9311 -0.00000
198 2.9784 -0.00000
199 3.0862 -0.00000
200 3.2255 -0.00000
201 3.2774 -0.00000
202 3.2979 -0.00000
203 3.3081 -0.00000
204 3.3311 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1565 2.00000
2 -24.6819 2.00000
3 -24.6494 2.00000
4 -24.0611 2.00000
5 -23.6591 2.00000
6 -22.5607 2.00000
7 -21.4461 2.00000
8 -21.4445 2.00000
9 -21.4127 2.00000
10 -21.4112 2.00000
11 -21.2781 2.00000
12 -21.2552 2.00000
13 -20.7541 2.00000
14 -20.7525 2.00000
15 -20.7153 2.00000
16 -20.7142 2.00000
17 -20.7122 2.00000
18 -20.6401 2.00000
19 -20.5444 2.00000
20 -20.4484 2.00000
21 -20.4416 2.00000
22 -20.3082 2.00000
23 -15.6092 2.00000
24 -11.7160 2.00000
25 -11.7058 2.00000
26 -11.0945 2.00000
27 -11.0689 2.00000
28 -10.8626 2.00000
29 -10.8205 2.00000
30 -10.7113 2.00000
31 -10.6948 2.00000
32 -10.6248 2.00000
33 -10.5060 2.00000
34 -10.4207 2.00000
35 -10.3870 2.00000
36 -10.2329 2.00000
37 -10.1821 2.00000
38 -10.1639 2.00000
39 -10.1171 2.00000
40 -9.6431 2.00000
41 -9.5889 2.00000
42 -9.5525 2.00000
43 -9.4615 2.00000
44 -9.4359 2.00000
45 -9.3100 2.00000
46 -9.2829 2.00000
47 -9.2794 2.00000
48 -9.1953 2.00000
49 -9.0899 2.00000
50 -8.6315 2.00000
51 -8.5508 2.00000
52 -8.5288 2.00000
53 -8.3374 2.00000
54 -8.3283 2.00000
55 -8.2516 2.00000
56 -8.1753 2.00000
57 -7.9508 2.00000
58 -7.7848 2.00000
59 -7.6605 2.00000
60 -7.4310 2.00000
61 -7.4226 2.00000
62 -7.3618 2.00000
63 -7.3230 2.00000
64 -7.2645 2.00000
65 -7.1518 2.00000
66 -7.1124 2.00000
67 -6.9236 2.00000
68 -6.7654 2.00000
69 -6.7225 2.00000
70 -6.6631 2.00000
71 -6.5375 2.00000
72 -6.5022 2.00000
73 -6.3915 2.00000
74 -6.3570 2.00000
75 -6.2432 2.00000
76 -6.0152 2.00000
77 -5.9207 2.00000
78 -5.9087 2.00000
79 -5.8437 2.00000
80 -5.8141 2.00000
81 -5.7736 2.00000
82 -5.7595 2.00000
83 -5.7131 2.00000
84 -5.6272 2.00000
85 -5.5859 2.00000
86 -5.5146 2.00000
87 -5.3694 2.00000
88 -5.3622 2.00000
89 -5.3319 2.00000
90 -5.3063 2.00000
91 -5.2635 2.00000
92 -5.2547 2.00000
93 -5.2281 2.00000
94 -5.1255 2.00000
95 -5.1032 2.00000
96 -5.0644 2.00000
97 -5.0397 2.00000
98 -4.9592 2.00000
99 -4.9193 2.00000
100 -4.8662 2.00000
101 -4.8629 2.00000
102 -4.8073 2.00000
103 -4.7923 2.00000
104 -4.7700 2.00000
105 -4.7292 2.00000
106 -4.6247 2.00000
107 -4.5998 2.00000
108 -4.5644 2.00000
109 -4.4904 2.00000
110 -4.4261 2.00000
111 -4.4148 2.00000
112 -4.3905 2.00000
113 -4.3386 2.00000
114 -4.3062 2.00000
115 -4.2658 2.00000
116 -4.2011 2.00000
117 -4.1759 2.00000
118 -4.1516 2.00000
119 -4.1086 2.00000
120 -4.0832 2.00000
121 -4.0333 2.00000
122 -3.9528 2.00000
123 -3.9039 2.00000
124 -3.8377 2.00000
125 -3.7994 2.00000
126 -3.7645 2.00000
127 -3.7379 2.00000
128 -3.6952 2.00000
129 -3.6877 2.00000
130 -3.5784 2.00000
131 -3.5517 2.00000
132 -3.5052 2.00000
133 -3.3047 2.00000
134 -3.2771 2.00000
135 -3.2456 2.00000
136 -3.2181 2.00000
137 -3.1439 2.00000
138 -3.1271 2.00000
139 -2.9840 2.00000
140 -2.9646 2.00000
141 -2.9457 2.00000
142 -2.9045 2.00000
143 -2.7883 2.00000
144 -2.7747 2.00000
145 -2.5626 2.00000
146 -2.5187 2.00000
147 -2.3931 2.00000
148 -2.3823 2.00000
149 -2.3614 2.00000
150 -2.2194 2.00000
151 -2.2170 2.00000
152 -2.1049 2.00000
153 -2.0965 2.00000
154 -2.0401 2.00000
155 -2.0290 2.00000
156 -1.9256 2.00000
157 -1.9186 2.00000
158 -1.8076 2.00000
159 -1.8028 2.00000
160 -1.7404 2.00000
161 -1.7119 2.00000
162 -1.5843 2.00000
163 -1.5819 2.00000
164 -0.7208 0.62502
165 0.4865 -0.00000
166 0.4996 -0.00000
167 0.9635 -0.00000
168 0.9646 -0.00000
169 1.6147 -0.00000
170 1.6693 -0.00000
171 1.7292 -0.00000
172 1.7376 -0.00000
173 1.7504 -0.00000
174 1.7735 -0.00000
175 1.8951 -0.00000
176 1.9164 -0.00000
177 2.0990 -0.00000
178 2.1199 -0.00000
179 2.2912 -0.00000
180 2.3099 -0.00000
181 2.3625 -0.00000
182 2.3810 -0.00000
183 2.4780 -0.00000
184 2.4841 -0.00000
185 2.4920 -0.00000
186 2.5118 -0.00000
187 2.5222 -0.00000
188 2.5402 -0.00000
189 2.7123 -0.00000
190 2.7186 -0.00000
191 2.7557 -0.00000
192 2.7654 -0.00000
193 2.9294 -0.00000
194 2.9600 -0.00000
195 3.4329 -0.00000
196 3.4511 -0.00000
197 3.5232 -0.00000
198 3.5371 -0.00000
199 3.5940 -0.00000
200 3.6199 -0.00000
201 3.6316 -0.00000
202 3.6398 -0.00000
203 3.7330 -0.00000
204 3.7928 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1574 2.00000
2 -24.6837 2.00000
3 -24.6466 2.00000
4 -24.0618 2.00000
5 -23.6591 2.00000
6 -22.5612 2.00000
7 -21.5867 2.00000
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9 -21.4408 2.00000
10 -21.0723 2.00000
11 -21.0719 2.00000
12 -21.0704 2.00000
13 -21.0669 2.00000
14 -20.8603 2.00000
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16 -20.7217 2.00000
17 -20.6326 2.00000
18 -20.6110 2.00000
19 -20.5950 2.00000
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22 -20.2780 2.00000
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26 -11.3564 2.00000
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102 -4.7541 2.00000
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106 -4.6090 2.00000
107 -4.5468 2.00000
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113 -4.3142 2.00000
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118 -4.0983 2.00000
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120 -4.0315 2.00000
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124 -3.5850 2.00000
125 -3.5300 2.00000
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128 -3.4436 2.00000
129 -3.3409 2.00000
130 -3.3190 2.00000
131 -3.3128 2.00000
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133 -3.2780 2.00000
134 -3.2507 2.00000
135 -3.0435 2.00000
136 -3.0143 2.00000
137 -2.8563 2.00000
138 -2.8237 2.00000
139 -2.7168 2.00000
140 -2.6759 2.00000
141 -2.5926 2.00000
142 -2.5678 2.00000
143 -2.5528 2.00000
144 -2.5049 2.00000
145 -2.3929 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29705.58433-35396.04408 29259.66977 109.51371 36.01464 84.17833
Hartree 34098.36037-29042.35609 33212.79591 43.11112 42.54435 66.97637
E(xc) -1327.99520 -1329.56792 -1327.37796 0.29010 -0.06417 -0.00442
Local -68059.77834 60169.96661-66697.20634 -152.33087 -84.13257 -155.91140
n-local 894.49289 906.25385 909.49876 -0.76784 -0.13057 1.55147
augment -23.32602 -20.25853 -24.22630 -0.29649 0.19499 1.04627
Kinetic 4563.38553 4547.07410 4504.47637 -1.31835 5.16946 0.94769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7197929 -20.3753959 -17.8131365 -1.7986293 -0.4038626 -1.2156789
in kB -3.5953362 -15.5211044 -13.5692849 -1.3701188 -0.3076452 -0.9260522
external PRESSURE = -10.8952418 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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length of vectors
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0.404E+02 -.839E+02 0.319E+02 -.455E+02 0.848E+02 -.364E+02 0.510E+01 -.839E+00 0.449E+01 -.179E-03 -.462E-03 -.210E-03
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.788E+00 -.468E+01 0.520E-04 0.332E-03 0.948E-05
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.530E+01 0.849E+00 0.471E+01 0.633E-05 0.163E-03 0.342E-05
0.428E+02 -.860E+02 -.280E+02 -.480E+02 0.872E+02 0.324E+02 0.522E+01 -.116E+01 -.439E+01 0.209E-03 -.466E-03 -.195E-03
0.496E+02 -.101E+03 0.182E+02 -.543E+02 0.105E+03 -.227E+02 0.500E+01 -.408E+01 0.465E+01 -.654E-04 -.626E-03 0.887E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.853E+00 -.471E+01 0.346E-04 0.168E-03 0.617E-04
-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.350E+02 -.528E+01 0.868E+00 0.465E+01 -.323E-04 0.337E-03 0.322E-04
-.305E+02 -.124E+03 0.310E+02 0.351E+02 0.131E+03 -.322E+02 -.467E+01 -.637E+01 0.112E+01 0.727E-04 -.673E-03 -.752E-04
0.372E+02 -.812E+02 0.301E+02 -.423E+02 0.820E+02 -.345E+02 0.513E+01 -.808E+00 0.437E+01 -.302E-03 -.467E-03 -.290E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.356E+02 -.528E+01 0.852E+00 -.468E+01 0.598E-05 0.329E-03 -.246E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.850E+00 0.471E+01 0.742E-05 0.161E-03 0.437E-06
0.347E+02 -.855E+02 -.323E+02 -.398E+02 0.865E+02 0.368E+02 0.506E+01 -.101E+01 -.447E+01 0.113E-03 -.486E-03 -.136E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 0.172E-04 0.165E-03 0.459E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.825E+00 0.466E+01 -.520E-04 0.337E-03 0.458E-04
0.543E+01 -.498E+02 -.658E+01 -.532E+01 0.419E+02 0.627E+01 -.125E+00 0.761E+01 0.323E+00 -.108E-03 0.385E-03 0.131E-03
0.600E+02 -.562E+03 -.106E+03 -.677E+02 0.576E+03 0.110E+03 0.747E+01 -.139E+02 -.290E+01 -.148E-02 -.157E-02 0.130E-02
-.223E+03 -.796E+03 -.708E+02 0.266E+03 0.812E+03 0.613E+02 -.432E+02 -.164E+02 0.948E+01 0.723E-03 -.366E-02 0.149E-02
0.897E+02 -.810E+03 0.361E+03 -.991E+02 0.825E+03 -.403E+03 0.931E+01 -.149E+02 0.424E+02 -.114E-02 -.324E-02 -.107E-02
0.422E+02 -.800E+03 -.330E+03 -.543E+02 0.817E+03 0.373E+03 0.122E+02 -.170E+02 -.434E+02 0.261E-03 -.317E-02 0.179E-02
0.212E+03 -.742E+03 -.127E+02 -.246E+03 0.750E+03 0.251E+02 0.337E+02 -.835E+01 -.125E+02 -.258E-03 -.373E-02 -.872E-03
0.224E+02 -.823E+03 -.398E+02 -.233E+02 0.872E+03 0.419E+02 0.875E+00 -.492E+02 -.212E+01 -.336E-03 0.119E-02 0.428E-03
-.240E+03 -.794E+03 0.253E+03 0.264E+03 0.806E+03 -.263E+03 -.242E+02 -.118E+02 0.930E+01 -.415E-03 -.315E-02 -.323E-02
-----------------------------------------------------------------------------------------------
-.638E+02 0.574E+02 0.329E+02 -.171E-12 0.796E-12 -.171E-12 0.638E+02 -.573E+02 -.328E+02 -.389E-02 -.511E-01 0.354E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50715 7.78831 0.68300 0.003211 0.015667 0.003570
6.51159 9.75597 4.81980 -0.004276 0.005136 0.001889
0.76016 7.78424 2.09062 0.001898 0.009558 0.012981
0.76234 9.71315 3.44580 -0.002099 0.011416 0.022565
6.57095 13.70152 4.74110 0.009301 0.019396 0.051651
0.79922 13.63079 3.33620 0.074783 0.026243 -0.024339
6.52234 11.62113 0.70935 0.019280 0.008511 -0.038171
6.47823 5.81656 4.79210 0.001803 -0.005730 -0.000783
0.77020 11.62373 2.10350 -0.001723 -0.032870 -0.021950
0.72992 5.79755 3.40222 0.003597 0.000448 0.000834
2.63168 16.74594 5.60467 0.205891 0.141224 -0.065892
6.50918 7.79833 6.12183 0.004931 0.001963 0.006360
6.51407 9.72794 10.17669 0.010388 0.009610 -0.014391
0.76276 7.82576 7.52241 0.004803 0.001569 -0.008231
0.76808 9.81556 8.80080 -0.007175 -0.011870 -0.002623
6.51502 13.61529 10.28456 0.007620 0.038898 0.036575
0.78840 13.74051 8.95679 0.087451 0.069503 -0.072251
6.52175 11.75003 6.09685 -0.010895 -0.003132 -0.003500
6.47838 5.79741 10.21540 0.003081 -0.001537 0.000721
0.76789 11.82255 7.50999 -0.011182 -0.038213 0.031596
0.73275 5.82525 8.83134 0.002805 0.006874 -0.003559
2.67462 7.78805 0.68201 0.002783 -0.007985 0.006025
2.67581 9.78426 4.82272 0.011746 -0.041784 -0.033069
4.58972 7.79179 2.09055 0.003663 0.017165 0.018449
4.59443 9.72107 3.44989 0.014425 0.009973 0.011121
2.73903 13.71517 4.69004 0.017613 0.169645 0.139539
4.66508 13.64335 3.33873 -0.029270 0.059809 0.005671
2.69418 11.60831 0.73505 0.024323 -0.026682 0.026530
2.64607 5.81767 4.79002 -0.000289 0.012137 -0.000797
4.61901 11.63307 2.10580 0.030513 -0.023596 -0.008094
4.56239 5.80453 3.40282 -0.000857 0.001516 -0.002111
2.67388 7.80998 6.11417 0.002324 -0.004853 0.006961
2.68058 9.72942 10.18379 -0.003393 -0.002991 -0.019328
4.58925 7.80712 7.51650 -0.000373 0.004855 -0.008820
4.59402 9.78260 8.80416 0.014523 -0.007855 0.012616
2.68392 13.58364 10.32266 0.066060 0.032138 0.052699
4.58202 13.66233 8.93671 0.041520 0.119544 -0.072635
2.67978 11.78420 6.09691 0.002487 0.027885 -0.002606
2.64792 5.79690 10.21691 -0.000954 -0.011053 -0.001510
4.59792 11.76484 7.49729 0.007380 0.004643 0.028904
4.56233 5.81448 8.82899 -0.001657 -0.004088 0.002303
4.57489 16.70728 8.07153 -0.088521 0.166953 0.049422
2.82213 15.09392 5.58507 -0.002785 0.089496 -0.162104
0.85246 14.93645 2.28091 -0.012020 -0.032272 0.024226
2.56395 4.51488 5.86022 -0.004822 0.024824 0.004593
0.64554 4.48705 2.34140 0.001077 0.011384 0.003493
2.79487 14.91038 0.51148 0.023177 -0.023682 0.022513
1.08809 15.24751 8.34032 -0.447439 -0.080005 -0.262069
2.56202 4.49025 0.44445 -0.001123 0.003465 -0.000207
0.64775 4.53968 7.74074 -0.000560 0.013520 0.003516
6.60987 14.99115 5.78191 0.146716 0.073273 -0.012432
4.71235 14.96480 2.30092 0.022417 -0.058200 0.016499
6.39334 4.51471 5.86304 0.000471 0.004286 -0.000258
4.47934 4.49582 2.33989 0.000258 0.007354 0.004401
6.59670 14.93904 0.48245 0.009449 -0.002097 -0.021049
4.57991 15.07544 8.07709 0.001989 0.024154 0.056184
6.39440 4.49058 0.44282 0.000805 0.005475 -0.003918
4.47908 4.52473 7.74403 0.000428 0.002775 0.002168
0.08748 15.02380 1.62744 -0.032131 0.025528 -0.024765
7.15294 4.43512 6.51639 0.003539 -0.006437 0.002102
1.40333 4.39968 1.68835 0.003152 -0.003403 0.000986
2.02074 15.04308 1.14418 -0.021596 0.019981 0.022213
0.44549 15.72472 7.76449 0.314035 -0.107720 0.217676
7.15241 4.40256 1.09547 0.002188 -0.006011 0.001129
1.40952 4.44852 7.09128 0.003317 0.001373 0.000390
7.19964 15.76157 5.61605 -0.102985 -0.031568 -0.007094
3.93558 15.04776 1.65726 0.003761 0.020796 -0.013502
3.32330 4.42666 6.51231 0.005684 0.005209 0.001490
5.23739 4.40827 1.68715 0.001721 -0.006693 -0.001115
5.83486 15.05235 1.13672 -0.022460 0.012954 0.019130
3.32017 4.40439 1.09725 0.002628 -0.006178 0.001276
5.23960 4.43970 7.09212 0.004911 -0.006849 -0.000988
3.32332 19.10382 7.14554 -0.007625 -0.214694 0.004280
3.41589 17.42394 7.01433 -0.160771 -0.069767 0.374007
6.06735 17.19688 7.76019 -0.206800 -0.079187 0.034862
2.29002 17.22852 4.10408 -0.097985 -0.021560 -0.012800
4.19007 17.23100 9.52968 0.091714 -0.094694 0.037057
1.06480 16.89937 6.14195 -0.029332 -0.104539 -0.075568
3.30563 20.06436 7.18767 -0.029150 0.377614 0.037831
4.32987 17.41652 5.31589 0.018605 -0.535948 -0.418474
-----------------------------------------------------------------------------------
total drift: 0.033929 0.045345 0.054444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4181943055 eV
energy without entropy= -445.3809781247 energy(sigma->0) = -445.40578891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.922 0.163 1.791
6 0.710 0.925 0.153 1.788
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.896 0.466 1.959
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.060 1.701
16 0.711 0.927 0.152 1.789
17 0.706 0.924 0.164 1.794
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.707
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.915 0.169 1.789
27 0.712 0.923 0.152 1.786
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.768
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.771
32 0.725 0.923 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.935 0.154 1.799
37 0.704 0.916 0.165 1.785
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.948 0.481 2.055
43 1.237 2.962 0.005 4.204
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.249 2.929 0.010 4.188
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.033 2.007 0.008 3.048
75 1.474 3.747 0.006 5.227
76 1.474 3.751 0.006 5.231
77 1.475 3.746 0.006 5.227
78 1.471 3.752 0.004 5.227
79 1.471 3.750 0.007 5.228
80 1.491 3.653 0.004 5.148
--------------------------------------------------
tot 61.83 110.28 4.99 177.11
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 786.842
User time (sec): 785.059
System time (sec): 1.784
Elapsed time (sec): 786.904
Maximum memory used (kb): 1593244.
Average memory used (kb): N/A
Minor page faults: 177010
Major page faults: 0
Voluntary context switches: 8400