iterations/neb0_image05_iter35_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 16:04:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.656 0.520- 76 1.58 43 1.59 78 1.60 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38
27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.80
43 0.355 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.601 0.761- 63 0.98 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.743- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.041 0.622 0.726- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.432 0.753 0.656- 79 0.94
74 0.482 0.687 0.615- 80 1.44 11 1.77 42 1.80
75 0.804 0.678 0.720- 42 1.59
76 0.342 0.678 0.384- 11 1.58
77 0.549 0.682 0.869- 42 1.59
78 0.130 0.670 0.563- 11 1.60
79 0.420 0.789 0.677- 73 0.94
80 0.584 0.718 0.529- 74 1.44
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)
0.848588580 0.307322990 0.063384700
0.849151310 0.385153030 0.443971390
0.098560840 0.307137360 0.192410010
0.098633020 0.383323550 0.318195730
0.855768400 0.540899260 0.436051240
0.103219920 0.537442810 0.307772960
0.848555000 0.458618720 0.066043430
0.845129790 0.229490810 0.441989130
0.099496600 0.458486410 0.191593160
0.094953860 0.228727320 0.314086310
0.325372590 0.656016030 0.520004640
0.849017730 0.307798150 0.565114530
0.849217230 0.383873910 0.938571280
0.098826300 0.308386480 0.693536600
0.099651430 0.386596030 0.813436190
0.849358380 0.537498570 0.947926270
0.100473000 0.541779990 0.824286140
0.850411450 0.464001720 0.562610350
0.845127960 0.228702660 0.942483450
0.099089680 0.465621040 0.692077740
0.095215170 0.229623740 0.815093380
0.348712020 0.307317240 0.063439960
0.349201030 0.385044840 0.443352380
0.598675430 0.307394390 0.192485820
0.599680810 0.383394580 0.318631140
0.354442910 0.539066500 0.432269940
0.606489250 0.538792520 0.309718810
0.351246350 0.458547110 0.067595610
0.345019780 0.229280410 0.441806020
0.600762600 0.459215890 0.194306840
0.595122090 0.228979530 0.314120000
0.348499740 0.307619160 0.564951750
0.349866480 0.384031560 0.939168760
0.598736140 0.308075420 0.692952090
0.599424310 0.386081430 0.812893570
0.347698040 0.536660800 0.950517990
0.596203880 0.539802410 0.824063060
0.349735890 0.463747050 0.563801870
0.345139410 0.228695270 0.942632040
0.600537370 0.464571870 0.691303950
0.595064030 0.229429760 0.815007730
0.607683130 0.659440490 0.738491610
0.355400870 0.593730020 0.519090610
0.111828050 0.589990830 0.211637080
0.334104200 0.177870050 0.540942630
0.083801290 0.176954020 0.215979280
0.363488010 0.589071490 0.046310210
0.136826280 0.601148470 0.760595140
0.333930150 0.177041890 0.041055050
0.084138470 0.178779750 0.714420150
0.853443050 0.593881480 0.529210910
0.613780370 0.590630530 0.212082420
0.833927450 0.178152720 0.541303280
0.584136960 0.177225460 0.215943680
0.861825460 0.589846910 0.044190100
0.591193220 0.596399530 0.742529840
0.834046250 0.177080220 0.040970160
0.583978630 0.178470720 0.714646960
0.012283430 0.593360350 0.150789880
0.933211390 0.174982120 0.601501440
0.182865710 0.173566370 0.155819360
0.262845440 0.593459500 0.105616260
0.041372030 0.622234180 0.726179070
0.933048530 0.173682670 0.101196630
0.183620450 0.175338230 0.654463540
0.943792710 0.620997300 0.521590990
0.513473690 0.593689880 0.151521050
0.433266430 0.174621300 0.601186850
0.683113630 0.173795620 0.155719100
0.762444790 0.593797530 0.104878980
0.432987050 0.173701420 0.101237030
0.683389740 0.175179290 0.654565820
0.431635800 0.752767400 0.656134270
0.481687280 0.687449190 0.614635290
0.804191750 0.677738390 0.719702770
0.342246840 0.678030850 0.384325400
0.548568510 0.681610600 0.868969270
0.130280760 0.669627290 0.563007430
0.420071380 0.788516900 0.676821310
0.584037670 0.718325060 0.529332490
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)
0.84858858 0.30732299 0.06338470
0.84915131 0.38515303 0.44397139
0.09856084 0.30713736 0.19241001
0.09863302 0.38332355 0.31819573
0.85576840 0.54089926 0.43605124
0.10321992 0.53744281 0.30777296
0.84855500 0.45861872 0.06604343
0.84512979 0.22949081 0.44198913
0.09949660 0.45848641 0.19159316
0.09495386 0.22872732 0.31408631
0.32537259 0.65601603 0.52000464
0.84901773 0.30779815 0.56511453
0.84921723 0.38387391 0.93857128
0.09882630 0.30838648 0.69353660
0.09965143 0.38659603 0.81343619
0.84935838 0.53749857 0.94792627
0.10047300 0.54177999 0.82428614
0.85041145 0.46400172 0.56261035
0.84512796 0.22870266 0.94248345
0.09908968 0.46562104 0.69207774
0.09521517 0.22962374 0.81509338
0.34871202 0.30731724 0.06343996
0.34920103 0.38504484 0.44335238
0.59867543 0.30739439 0.19248582
0.59968081 0.38339458 0.31863114
0.35444291 0.53906650 0.43226994
0.60648925 0.53879252 0.30971881
0.35124635 0.45854711 0.06759561
0.34501978 0.22928041 0.44180602
0.60076260 0.45921589 0.19430684
0.59512209 0.22897953 0.31412000
0.34849974 0.30761916 0.56495175
0.34986648 0.38403156 0.93916876
0.59873614 0.30807542 0.69295209
0.59942431 0.38608143 0.81289357
0.34769804 0.53666080 0.95051799
0.59620388 0.53980241 0.82406306
0.34973589 0.46374705 0.56380187
0.34513941 0.22869527 0.94263204
0.60053737 0.46457187 0.69130395
0.59506403 0.22942976 0.81500773
0.60768313 0.65944049 0.73849161
0.35540087 0.59373002 0.51909061
0.11182805 0.58999083 0.21163708
0.33410420 0.17787005 0.54094263
0.08380129 0.17695402 0.21597928
0.36348801 0.58907149 0.04631021
0.13682628 0.60114847 0.76059514
0.33393015 0.17704189 0.04105505
0.08413847 0.17877975 0.71442015
0.85344305 0.59388148 0.52921091
0.61378037 0.59063053 0.21208242
0.83392745 0.17815272 0.54130328
0.58413696 0.17722546 0.21594368
0.86182546 0.58984691 0.04419010
0.59119322 0.59639953 0.74252984
0.83404625 0.17708022 0.04097016
0.58397863 0.17847072 0.71464696
0.01228343 0.59336035 0.15078988
0.93321139 0.17498212 0.60150144
0.18286571 0.17356637 0.15581936
0.26284544 0.59345950 0.10561626
0.04137203 0.62223418 0.72617907
0.93304853 0.17368267 0.10119663
0.18362045 0.17533823 0.65446354
0.94379271 0.62099730 0.52159099
0.51347369 0.59368988 0.15152105
0.43326643 0.17462130 0.60118685
0.68311363 0.17379562 0.15571910
0.76244479 0.59379753 0.10487898
0.43298705 0.17370142 0.10123703
0.68338974 0.17517929 0.65456582
0.43163580 0.75276740 0.65613427
0.48168728 0.68744919 0.61463529
0.80419175 0.67773839 0.71970277
0.34224684 0.67803085 0.38432540
0.54856851 0.68161060 0.86896927
0.13028076 0.66962729 0.56300743
0.42007138 0.78851690 0.67682131
0.58403767 0.71832506 0.52933249
position of ions in cartesian coordinates (Angst):
6.50281915 7.78332351 0.68691647
6.50713140 9.75446267 4.81143339
0.75528157 7.77862221 2.08519730
0.75583470 9.70812889 3.44836986
6.55783883 13.69892284 4.72560066
0.79098457 13.61138409 3.33541559
6.50256182 11.61506943 0.71572982
6.47631409 5.81213015 4.78995112
0.76245240 11.61171852 2.07634489
0.72764092 5.79279385 3.40383500
2.49336269 16.61439318 5.63542548
6.50610777 7.79535751 6.12429309
6.50763656 9.72206742 10.17154099
0.75731582 7.81025767 7.51603645
0.76363887 9.79100837 8.81541948
6.50871820 13.61279628 10.27292345
0.76993465 13.72122838 8.93300321
6.51678798 11.75140036 6.09715464
6.47630007 5.79216931 10.21393819
0.75933413 11.79241158 7.50022641
0.72964337 5.81549676 8.83337888
2.67221508 7.78317788 0.68751534
2.67596241 9.75172263 4.80472501
4.58770969 7.78513180 2.08601888
4.59541402 9.70992781 3.45308851
2.71613146 13.65250599 4.68462173
4.64758777 13.64556712 3.35650327
2.69163590 11.61325582 0.73255120
2.64392108 5.80680152 4.78796671
4.60370388 11.63019347 2.10575374
4.56048009 5.79918137 3.40420011
2.67058836 7.79082437 6.12252900
2.68106182 9.72606009 10.17801604
4.58817491 7.80237970 7.50970197
4.59344843 9.77797551 8.80953897
2.66444485 13.59157875 10.30101059
4.56876995 13.67114380 8.93058564
2.68006110 11.74495054 6.11006745
2.64483781 5.79198215 10.21554850
4.60197792 11.76584009 7.49184065
4.56003517 5.81058399 8.83245067
4.65673659 16.70112174 8.00322559
2.72347241 15.03692523 5.62551990
0.85694953 14.94222576 2.29356606
2.56027390 4.50477246 5.86233593
0.64217767 4.48157290 2.34062361
2.78544497 14.91894237 0.50187579
1.04851347 15.22480638 8.24276729
2.55894013 4.48379831 0.44492425
0.64476151 4.52781170 7.74235691
6.54001944 15.04076114 5.73519623
4.70346035 14.95842693 2.29839233
6.39046944 4.51193142 5.86624438
4.47629994 4.48844745 2.34023781
6.60425468 14.93858081 0.47889960
4.53037276 15.10453378 8.04698893
6.39137982 4.48476907 0.44400428
4.47508664 4.51998515 7.74481491
0.09412915 15.02756290 1.63414913
7.15129220 4.43163217 6.51862750
1.40131822 4.39577660 1.68865492
2.01421089 15.03007399 1.14459087
0.31703800 15.75882729 7.86979139
7.15004419 4.39872204 1.09669419
1.40710187 4.44065108 7.09259154
7.23237792 15.72750182 5.65261717
3.93480023 15.03590864 1.64207301
3.32016398 4.42249397 6.51521820
5.23476806 4.40158263 1.68756837
5.84269067 15.03863500 1.13660077
3.31802306 4.39919690 1.09713202
5.23688392 4.43662573 7.09369998
3.30766830 19.06473773 7.11069768
3.69121780 17.41047568 6.66096244
6.16260180 17.16453801 7.79960604
2.62267176 17.17194491 4.16503428
4.20373535 17.26260638 9.41724591
0.99835449 16.95911467 6.10145790
3.21904899 19.97013671 7.33488851
4.47553907 18.19244413 5.73651382
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2362
Maximum index for augmentation-charges 4215 (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) : 0.2102683E+04 (-0.1160530E+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 = 23162.51371959
-Hartree energ DENC = -37336.64419746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48053768
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01274430
eigenvalues EBANDS = -533.74183872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.68282967 eV
energy without entropy = 2102.69557397 energy(sigma->0) = 2102.68707777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243824E+04 (-0.2154263E+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 = 23162.51371959
-Hartree energ DENC = -37336.64419746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48053768
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354859
eigenvalues EBANDS = -2777.58210600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.14114472 eV
energy without entropy = -141.14469331 energy(sigma->0) = -141.14232758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3213154E+03 (-0.3181204E+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 = 23162.51371959
-Hartree energ DENC = -37336.64419746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48053768
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325745
eigenvalues EBANDS = -3098.89720262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45653248 eV
energy without entropy = -462.45978993 energy(sigma->0) = -462.45761829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1237663E+02 (-0.1231802E+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 = 23162.51371959
-Hartree energ DENC = -37336.64419746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48053768
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351436
eigenvalues EBANDS = -3111.27409164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.83316459 eV
energy without entropy = -474.83667895 energy(sigma->0) = -474.83433604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4405403E+00 (-0.4400917E+00)
number of electron 325.9999998 magnetization
augmentation part 11.8479847 magnetization
Broyden mixing:
rms(total) = 0.42191E+01 rms(broyden)= 0.42151E+01
rms(prec ) = 0.43733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37336.64419746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48053768
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352455
eigenvalues EBANDS = -3111.71464210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.27370486 eV
energy without entropy = -475.27722941 energy(sigma->0) = -475.27487971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2935227E+02 (-0.1258233E+02)
number of electron 326.0000006 magnetization
augmentation part 9.5145348 magnetization
Broyden mixing:
rms(total) = 0.24839E+01 rms(broyden)= 0.24830E+01
rms(prec ) = 0.25106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37730.91279299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34734220
PAW double counting = 19904.54347783 -19235.11355591
entropy T*S EENTRO = 0.00389158
eigenvalues EBANDS = -2707.18539557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92143906 eV
energy without entropy = -445.92533065 energy(sigma->0) = -445.92273626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1487397E+00 (-0.1584399E+01)
number of electron 326.0000010 magnetization
augmentation part 8.9498262 magnetization
Broyden mixing:
rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.10738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
1.1954 1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37800.18066048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22971297
PAW double counting = 28276.59347622 -27607.24312657
entropy T*S EENTRO = 0.00330832
eigenvalues EBANDS = -2643.86848304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07017876 eV
energy without entropy = -446.07348709 energy(sigma->0) = -446.07128154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5012873E+00 (-0.1819985E+00)
number of electron 326.0000008 magnetization
augmentation part 9.1751785 magnetization
Broyden mixing:
rms(total) = 0.45038E+00 rms(broyden)= 0.45034E+00
rms(prec ) = 0.46381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
1.0399 1.0399 2.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37815.37493997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.12844245
PAW double counting = 31588.49701327 -30918.89865757
entropy T*S EENTRO = 0.00317466
eigenvalues EBANDS = -2630.31951806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56889143 eV
energy without entropy = -445.57206608 energy(sigma->0) = -445.56994964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5086318E-01 (-0.5216200E-01)
number of electron 326.0000008 magnetization
augmentation part 9.2317220 magnetization
Broyden mixing:
rms(total) = 0.84425E-01 rms(broyden)= 0.84398E-01
rms(prec ) = 0.89628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.5043 1.0953 1.0953 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37864.01949713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31614477
PAW double counting = 34658.76607253 -33989.39988070
entropy T*S EENTRO = 0.00319573
eigenvalues EBANDS = -2585.57965725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51802824 eV
energy without entropy = -445.52122398 energy(sigma->0) = -445.51909349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8487487E-02 (-0.1290616E-01)
number of electron 326.0000009 magnetization
augmentation part 9.1904170 magnetization
Broyden mixing:
rms(total) = 0.50221E-01 rms(broyden)= 0.50180E-01
rms(prec ) = 0.53719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.3923 1.6936 1.0017 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37875.26538005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05671304
PAW double counting = 35031.20549647 -34361.79149396
entropy T*S EENTRO = 0.00318791
eigenvalues EBANDS = -2575.13063294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52651573 eV
energy without entropy = -445.52970364 energy(sigma->0) = -445.52757837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3925567E-02 (-0.2151224E-02)
number of electron 326.0000009 magnetization
augmentation part 9.2044599 magnetization
Broyden mixing:
rms(total) = 0.18946E-01 rms(broyden)= 0.18931E-01
rms(prec ) = 0.22415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.5498 1.9061 1.0824 1.0289 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37874.54102652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91958766
PAW double counting = 34883.08914007 -34213.56103107
entropy T*S EENTRO = 0.00317545
eigenvalues EBANDS = -2575.83588068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53044130 eV
energy without entropy = -445.53361674 energy(sigma->0) = -445.53149978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2447657E-02 (-0.5793665E-03)
number of electron 326.0000009 magnetization
augmentation part 9.2064177 magnetization
Broyden mixing:
rms(total) = 0.11187E-01 rms(broyden)= 0.11183E-01
rms(prec ) = 0.14183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.8066 2.4731 0.9510 1.1192 1.1192 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37877.85811283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10324888
PAW double counting = 34895.33052552 -34225.80490649
entropy T*S EENTRO = 0.00317446
eigenvalues EBANDS = -2572.70241230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53288895 eV
energy without entropy = -445.53606342 energy(sigma->0) = -445.53394711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2555808E-02 (-0.3436191E-03)
number of electron 326.0000009 magnetization
augmentation part 9.2004693 magnetization
Broyden mixing:
rms(total) = 0.69404E-02 rms(broyden)= 0.69338E-02
rms(prec ) = 0.89394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
2.6829 2.2884 1.0525 1.0525 1.1111 1.1111 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37880.23747362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20026728
PAW double counting = 34873.38369719 -34203.84781915
entropy T*S EENTRO = 0.00317038
eigenvalues EBANDS = -2570.43288064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53544476 eV
energy without entropy = -445.53861515 energy(sigma->0) = -445.53650156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7430878E-03 (-0.6499300E-04)
number of electron 326.0000009 magnetization
augmentation part 9.2036778 magnetization
Broyden mixing:
rms(total) = 0.48301E-02 rms(broyden)= 0.48278E-02
rms(prec ) = 0.70235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.8048 2.2413 1.5555 1.1103 1.1103 1.0122 1.0122 0.9779 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37880.11760433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19008287
PAW double counting = 34868.13530297 -34198.60171633
entropy T*S EENTRO = 0.00317072
eigenvalues EBANDS = -2570.54101755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53618785 eV
energy without entropy = -445.53935857 energy(sigma->0) = -445.53724476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1845925E-02 (-0.4448303E-04)
number of electron 326.0000009 magnetization
augmentation part 9.2030846 magnetization
Broyden mixing:
rms(total) = 0.30137E-02 rms(broyden)= 0.30115E-02
rms(prec ) = 0.47216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
3.2948 2.3246 2.3246 1.0169 1.0169 1.0769 1.0769 1.1205 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37880.95276733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22297305
PAW double counting = 34860.91355835 -34191.39074887
entropy T*S EENTRO = 0.00317053
eigenvalues EBANDS = -2569.72981330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53803377 eV
energy without entropy = -445.54120430 energy(sigma->0) = -445.53909062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2272907E-02 (-0.3639053E-04)
number of electron 326.0000009 magnetization
augmentation part 9.2040481 magnetization
Broyden mixing:
rms(total) = 0.30195E-02 rms(broyden)= 0.30181E-02
rms(prec ) = 0.36743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
3.8458 2.5641 2.3341 0.9917 0.9917 1.0474 1.0474 1.1078 1.1078 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.41212584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22803770
PAW double counting = 34850.00620285 -34180.48394924
entropy T*S EENTRO = 0.00316962
eigenvalues EBANDS = -2569.27723557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54030668 eV
energy without entropy = -445.54347630 energy(sigma->0) = -445.54136322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1056717E-02 (-0.2660828E-04)
number of electron 326.0000009 magnetization
augmentation part 9.2054102 magnetization
Broyden mixing:
rms(total) = 0.20444E-02 rms(broyden)= 0.20426E-02
rms(prec ) = 0.24205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
4.0409 2.5689 2.3622 1.0961 1.0961 1.0890 1.0890 1.0295 1.0055 1.0055
0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.45810683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22634592
PAW double counting = 34852.52910869 -34183.00418215
entropy T*S EENTRO = 0.00316956
eigenvalues EBANDS = -2569.23329239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54136340 eV
energy without entropy = -445.54453296 energy(sigma->0) = -445.54241992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4075302E-03 (-0.1082117E-04)
number of electron 326.0000009 magnetization
augmentation part 9.2051776 magnetization
Broyden mixing:
rms(total) = 0.17927E-02 rms(broyden)= 0.17911E-02
rms(prec ) = 0.20581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
4.7578 2.7136 2.3431 1.6863 1.0274 1.0274 1.0154 1.0154 1.1282 1.0478
1.0478 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.43557595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22718801
PAW double counting = 34858.90629112 -34189.38096914
entropy T*S EENTRO = 0.00316948
eigenvalues EBANDS = -2569.25746825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54177093 eV
energy without entropy = -445.54494041 energy(sigma->0) = -445.54282742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3953068E-03 (-0.4366160E-05)
number of electron 326.0000009 magnetization
augmentation part 9.2049781 magnetization
Broyden mixing:
rms(total) = 0.10886E-02 rms(broyden)= 0.10881E-02
rms(prec ) = 0.12487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
5.8579 2.9822 2.4152 2.2596 1.0445 1.0445 1.0081 1.0081 0.9493 0.9493
0.9460 0.9460 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.36421905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22604667
PAW double counting = 34864.26056387 -34194.73573151
entropy T*S EENTRO = 0.00316969
eigenvalues EBANDS = -2569.32758970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54216624 eV
energy without entropy = -445.54533592 energy(sigma->0) = -445.54322280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1624200E-03 (-0.3679482E-05)
number of electron 326.0000009 magnetization
augmentation part 9.2047217 magnetization
Broyden mixing:
rms(total) = 0.69742E-03 rms(broyden)= 0.69674E-03
rms(prec ) = 0.78284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
6.3055 3.0702 2.3732 2.3732 1.0275 1.0275 1.0052 1.0052 1.1202 1.1202
1.0193 1.0193 0.9164 0.9164 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.26078302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22437137
PAW double counting = 34866.86043539 -34197.33577924
entropy T*S EENTRO = 0.00316984
eigenvalues EBANDS = -2569.42933678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54232866 eV
energy without entropy = -445.54549850 energy(sigma->0) = -445.54338527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4964261E-04 (-0.9527875E-06)
number of electron 326.0000009 magnetization
augmentation part 9.2046739 magnetization
Broyden mixing:
rms(total) = 0.42885E-03 rms(broyden)= 0.42858E-03
rms(prec ) = 0.49776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
6.7493 3.0523 2.4137 2.4137 1.0579 1.0579 1.2134 1.2134 1.0660 1.0660
0.9568 0.9568 0.9922 0.8911 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.18477434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22286463
PAW double counting = 34865.96310472 -34196.43769121
entropy T*S EENTRO = 0.00316984
eigenvalues EBANDS = -2569.50464573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54237830 eV
energy without entropy = -445.54554814 energy(sigma->0) = -445.54343491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3448546E-04 (-0.4004951E-06)
number of electron 326.0000009 magnetization
augmentation part 9.2047126 magnetization
Broyden mixing:
rms(total) = 0.30845E-03 rms(broyden)= 0.30834E-03
rms(prec ) = 0.36694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
7.1484 3.1822 2.4428 2.4428 1.8925 1.0131 1.0131 1.0405 1.0405 1.0832
1.0832 0.9513 0.9513 1.0647 1.0647 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.13052817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22240894
PAW double counting = 34864.43482409 -34194.90910113
entropy T*S EENTRO = 0.00316983
eigenvalues EBANDS = -2569.55878013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54241278 eV
energy without entropy = -445.54558261 energy(sigma->0) = -445.54346939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3991728E-04 (-0.2864119E-06)
number of electron 326.0000009 magnetization
augmentation part 9.2046896 magnetization
Broyden mixing:
rms(total) = 0.24964E-03 rms(broyden)= 0.24955E-03
rms(prec ) = 0.28125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
7.4067 3.5594 2.6530 2.2909 2.2909 1.0557 1.0557 1.1573 1.1573 0.9615
0.9615 1.0153 1.0153 1.1190 0.9804 0.9804 0.8666 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.05662895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22274912
PAW double counting = 34863.34505513 -34193.81981311
entropy T*S EENTRO = 0.00316981
eigenvalues EBANDS = -2569.63257849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54245270 eV
energy without entropy = -445.54562251 energy(sigma->0) = -445.54350930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1671604E-04 (-0.2413024E-06)
number of electron 326.0000009 magnetization
augmentation part 9.2046599 magnetization
Broyden mixing:
rms(total) = 0.17785E-03 rms(broyden)= 0.17770E-03
rms(prec ) = 0.19561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
7.4524 3.6496 2.7143 2.3019 2.3019 1.0468 1.0468 1.1525 1.1525 0.9363
0.9363 1.0177 1.0177 1.0386 1.0386 1.0032 0.8644 0.8644 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37881.00821566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22251511
PAW double counting = 34863.13312447 -34193.60822490
entropy T*S EENTRO = 0.00316979
eigenvalues EBANDS = -2569.68043202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54246942 eV
energy without entropy = -445.54563920 energy(sigma->0) = -445.54352601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7008533E-05 (-0.1399470E-06)
number of electron 326.0000009 magnetization
augmentation part 9.2046599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23162.51371959
-Hartree energ DENC = -37880.98642771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22239031
PAW double counting = 34863.14116296 -34193.61614415
entropy T*S EENTRO = 0.00316978
eigenvalues EBANDS = -2569.70222141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54247643 eV
energy without entropy = -445.54564620 energy(sigma->0) = -445.54353302
--------------------------------------------------------------------------------------------------------
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 -89.2508 2 -89.2931 3 -89.2496 4 -89.2676 5 -89.5962
6 -89.5636 7 -89.1833 8 -89.6137 9 -89.1758 10 -89.6069
11 -91.5050 12 -89.2204 13 -89.2664 14 -89.2348 15 -89.3319
16 -89.5489 17 -89.5611 18 -89.2804 19 -89.6028 20 -89.3083
21 -89.6151 22 -89.2486 23 -89.3158 24 -89.2507 25 -89.2638
26 -89.7831 27 -89.5443 28 -89.1344 29 -89.6173 30 -89.1725
31 -89.6064 32 -89.2274 33 -89.2683 34 -89.2311 35 -89.3239
36 -89.4609 37 -89.7820 38 -89.3255 39 -89.6030 40 -89.3369
41 -89.6145 42 -91.4087 43 -76.9688 44 -76.4445 45 -76.4283
46 -76.4303 47 -76.3599 48 -76.3821 49 -76.4304 50 -76.4333
51 -76.4199 52 -76.4115 53 -76.4228 54 -76.4273 55 -76.4263
56 -76.8605 57 -76.4297 58 -76.4261 59 -39.6422 60 -39.7369
61 -39.7678 62 -39.5922 63 -40.3605 64 -39.7645 65 -39.7417
66 -40.4874 67 -39.5631 68 -39.7446 69 -39.7639 70 -39.6225
71 -39.7673 72 -39.7345 73 -39.9223 74 -71.1397 75 -81.6514
76 -81.4827 77 -81.2882 78 -82.0681 79 -79.2731 80 -82.0082
E-fermi : -0.0187 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5345 2.00000
2 -26.3087 2.00000
3 -25.9754 2.00000
4 -25.6119 2.00000
5 -25.3630 2.00000
6 -23.7656 2.00000
7 -21.2120 2.00000
8 -21.1641 2.00000
9 -21.1206 2.00000
10 -21.1156 2.00000
11 -20.8960 2.00000
12 -20.6930 2.00000
13 -20.6316 2.00000
14 -20.6313 2.00000
15 -20.6304 2.00000
16 -20.6287 2.00000
17 -20.6266 2.00000
18 -20.6090 2.00000
19 -20.5883 2.00000
20 -20.1904 2.00000
21 -20.1301 2.00000
22 -20.0605 2.00000
23 -16.4869 2.00000
24 -11.8236 2.00000
25 -11.2336 2.00000
26 -11.0652 2.00000
27 -10.7677 2.00000
28 -10.7363 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.001 0.001 0.000 0.003 0.001 0.000
26.684 37.240 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29238.03002-34616.43941 28540.85745 130.15654 -34.51583 -57.96376
Hartree 33665.58830-28369.31747 32584.61939 48.35362 7.02804 0.52468
E(xc) -1328.94959 -1329.91668 -1327.74317 0.29170 -0.09690 -0.17069
Local -67164.18408 58725.94715-65356.24836 -170.66424 14.14353 42.26994
n-local 902.12359 904.63996 904.02857 2.16322 -3.33160 -0.34341
augment -24.48286 -20.22899 -22.87729 -1.10762 1.45315 2.42546
Kinetic 4568.21907 4542.90454 4511.19762 -9.42609 16.27543 10.85412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9011115 -17.8542577 -21.6091396 -0.2328686 0.9558148 -2.4036696
in kB 0.6864282 -13.6006092 -16.4609175 -0.1773893 0.7280988 -1.8310126
external PRESSURE = -9.7916995 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50282 7.78332 0.68692 0.003411 0.008925 0.006750
6.50713 9.75446 4.81143 0.016309 0.000727 0.021466
0.75528 7.77862 2.08520 0.001662 0.020766 0.001701
0.75583 9.70813 3.44837 0.007552 0.013090 -0.017323
6.55784 13.69892 4.72560 0.010383 0.011109 0.054802
0.79098 13.61138 3.33542 -0.016300 -0.009318 -0.033630
6.50256 11.61507 0.71573 0.036092 0.052955 -0.064745
6.47631 5.81213 4.78995 -0.001572 0.003515 -0.002552
0.76245 11.61172 2.07634 -0.002109 0.006976 0.030055
0.72764 5.79279 3.40384 0.000439 0.004723 0.001214
2.49336 16.61439 5.63543 0.389173 -0.001353 0.025099
6.50611 7.79536 6.12429 0.000349 0.013109 -0.000580
6.50764 9.72207 10.17154 -0.000422 -0.000917 0.006558
0.75732 7.81026 7.51604 0.006969 0.032657 -0.006984
0.76364 9.79101 8.81542 0.005336 0.054108 -0.037062
6.50872 13.61280 10.27292 -0.026460 0.056659 -0.025427
0.76993 13.72123 8.93300 0.131762 0.059820 0.005484
6.51679 11.75140 6.09715 0.007575 -0.027721 0.056917
6.47630 5.79217 10.21394 -0.004786 0.004489 0.001560
0.75933 11.79241 7.50023 0.002384 -0.039961 -0.018385
0.72964 5.81550 8.83338 -0.000860 0.002259 0.005529
2.67222 7.78318 0.68752 0.000443 0.016819 0.007700
2.67596 9.75172 4.80473 -0.018459 0.035774 0.033201
4.58771 7.78513 2.08602 0.000722 0.002313 -0.006449
4.59541 9.70993 3.45309 -0.008215 0.033297 -0.024256
2.71613 13.65251 4.68462 -0.043398 -0.295828 -0.124401
4.64759 13.64557 3.35650 0.023196 -0.051322 -0.067434
2.69164 11.61326 0.73255 -0.008932 -0.026338 -0.000435
2.64392 5.80680 4.78797 0.000274 0.010321 -0.003221
4.60370 11.63019 2.10575 0.013913 0.009508 -0.012165
4.56048 5.79918 3.40420 -0.002340 -0.003034 0.007390
2.67059 7.79082 6.12253 0.006064 0.037607 -0.011051
2.68106 9.72606 10.17802 -0.004232 -0.006443 0.003123
4.58817 7.80238 7.50970 -0.001199 0.019391 0.000504
4.59345 9.77798 8.80954 -0.006443 0.006178 -0.006438
2.66444 13.59158 10.30101 0.122090 -0.017829 0.059966
4.56877 13.67114 8.93059 0.012045 -0.018977 0.031401
2.68006 11.74495 6.11007 -0.016063 -0.041574 0.035651
2.64484 5.79198 10.21555 0.001188 0.003067 -0.001936
4.60198 11.76584 7.49184 -0.023915 -0.017379 -0.037159
4.56004 5.81058 8.83245 -0.001434 0.007176 -0.001082
4.65674 16.70112 8.00323 -0.129818 -0.004385 -0.230687
2.72347 15.03693 5.62552 -0.154262 -0.242950 0.182892
0.85695 14.94223 2.29357 -0.028424 0.013615 0.031043
2.56027 4.50477 5.86234 0.006685 0.004689 -0.006604
0.64218 4.48157 2.34062 0.007266 -0.002038 0.008185
2.78544 14.91894 0.50188 -0.045208 0.001238 -0.002841
1.04851 15.22481 8.24277 -0.239610 -0.037323 -0.114198
2.55894 4.48380 0.44492 0.007887 -0.001160 -0.006198
0.64476 4.52781 7.74236 0.008575 -0.004596 0.009151
6.54002 15.04076 5.73520 0.045409 0.027050 -0.034246
4.70346 14.95843 2.29839 -0.017223 0.028226 0.009839
6.39047 4.51193 5.86624 0.006817 -0.002352 -0.008043
4.47630 4.48845 2.34024 0.006290 -0.002047 0.007610
6.60425 14.93858 0.47890 -0.037122 0.052494 0.009468
4.53037 15.10453 8.04699 -0.072311 -0.142395 -0.109499
6.39138 4.48477 0.44400 0.006403 -0.003461 -0.007530
4.47509 4.51999 7.74481 0.008071 -0.002385 0.008574
0.09413 15.02756 1.63415 0.012139 -0.026054 0.025768
7.15129 4.43163 6.51863 -0.000212 0.010305 0.001083
1.40132 4.39578 1.68865 -0.001109 0.010388 -0.001380
2.01421 15.03007 1.14459 0.027505 0.007547 0.003348
0.31704 15.75883 7.86979 0.063619 -0.203373 0.187203
7.15004 4.39872 1.09669 -0.001211 0.010328 0.000159
1.40710 4.44065 7.09259 -0.000148 0.009128 -0.001896
7.23238 15.72750 5.65262 -0.156239 -0.104166 -0.097987
3.93480 15.03591 1.64207 0.008283 -0.031041 0.032447
3.32016 4.42249 6.51522 0.000870 0.014512 0.000255
5.23477 4.40158 1.68757 -0.000932 0.012528 0.000045
5.84269 15.03864 1.13660 0.000273 -0.011986 -0.000156
3.31802 4.39920 1.09713 -0.001112 0.010600 0.001884
5.23688 4.43663 7.09370 -0.000408 0.009496 -0.000810
3.30767 19.06474 7.11070 -0.129639 -0.683707 0.018052
3.69122 17.41048 6.66096 -0.291255 -0.572105 0.467524
6.16260 17.16454 7.79961 0.177646 0.112242 -0.131850
2.62267 17.17194 4.16503 -0.009673 0.315309 -0.245669
4.20374 17.26261 9.41725 -0.203054 0.270999 -0.145586
0.99835 16.95911 6.10146 -0.025941 0.128559 0.036622
3.21905 19.97014 7.33489 -0.179516 1.075575 0.322386
4.47554 18.19244 5.73651 0.718496 -0.016643 -0.111716
-----------------------------------------------------------------------------------
total drift: 0.037191 -0.035884 0.018602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5424764255 eV
energy without entropy= -445.5456462013 energy(sigma->0) = -445.54353302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.781
6 0.707 0.929 0.149 1.786
7 0.724 0.940 0.060 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.770
11 0.631 0.964 0.496 2.091
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.149 1.783
17 0.705 0.920 0.154 1.780
18 0.723 0.926 0.057 1.705
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.155 1.779
27 0.708 0.928 0.151 1.787
28 0.723 0.946 0.060 1.730
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.709 0.934 0.150 1.793
37 0.706 0.907 0.150 1.763
38 0.722 0.924 0.057 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.701
41 0.706 0.915 0.147 1.769
42 0.625 0.949 0.487 2.060
43 1.238 2.980 0.006 4.223
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.931 0.010 4.187
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.935 0.010 4.190
52 1.247 2.933 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.146 0.008 0.001 0.155
74 0.982 2.066 0.020 3.067
75 1.474 3.755 0.006 5.234
76 1.475 3.753 0.006 5.234
77 1.476 3.747 0.006 5.229
78 1.473 3.756 0.005 5.234
79 1.471 3.758 0.008 5.238
80 1.494 3.639 0.011 5.144
--------------------------------------------------
tot 61.78 110.50 5.00 177.28
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 710.194
User time (sec): 708.598
System time (sec): 1.596
Elapsed time (sec): 710.322
Maximum memory used (kb): 1579400.
Average memory used (kb): N/A
Minor page faults: 169802
Major page faults: 0
Voluntary context switches: 7906