iterations/neb0_image08_iter14_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:09:06
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.660 0.520- 76 1.61 78 1.72 43 1.72 74 1.74 80 1.83
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.823- 48 1.65 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.39
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 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.540 0.434- 43 1.65 6 2.35 27 2.37 38 2.38
27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.38
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.337 0.592 0.525- 26 1.65 11 1.72
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.67
48 0.111 0.604 0.778- 63 0.97 17 1.65
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.538- 66 0.99 5 1.65
52 0.617 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.095 0.627 0.708- 48 0.97
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.621 0.533- 51 0.99
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.647- 79 1.01
74 0.449 0.688 0.645- 42 1.70 11 1.74
75 0.794 0.680 0.721- 42 1.60
76 0.277 0.681 0.387- 11 1.61
77 0.542 0.681 0.879- 42 1.60
78 0.138 0.664 0.582- 11 1.72
79 0.435 0.790 0.662- 73 1.01
80 0.565 0.676 0.468- 11 1.83
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)
0.849353530 0.307871110 0.062556400
0.849971040 0.385320910 0.444369490
0.099277090 0.307587020 0.192406340
0.099464200 0.383583380 0.317579100
0.859965840 0.542726470 0.438240760
0.102855880 0.537670580 0.305494170
0.847114930 0.459126430 0.066573720
0.845712510 0.229948540 0.442178090
0.099297910 0.458640390 0.192036180
0.095443890 0.229168550 0.313728000
0.343265970 0.659775120 0.519595290
0.849932680 0.308199530 0.565066680
0.849316820 0.384602030 0.939011810
0.099581470 0.309432000 0.694554000
0.100550090 0.387985590 0.813023520
0.851866180 0.537450910 0.950336510
0.102991910 0.541384640 0.822668360
0.851193540 0.464393450 0.560377400
0.845702930 0.229183480 0.942509300
0.100871360 0.466073280 0.690351370
0.095864660 0.230356770 0.814979090
0.349398900 0.307900830 0.062700870
0.350051460 0.384691070 0.443420930
0.599433880 0.308108760 0.192374980
0.600483590 0.384167210 0.317851390
0.350159250 0.539909760 0.434152030
0.606923220 0.541733170 0.312719900
0.353767280 0.458912280 0.068734740
0.345333440 0.229585230 0.442032610
0.601820680 0.461278050 0.199561780
0.595609790 0.229628650 0.313974120
0.348880760 0.307799680 0.564872470
0.351243030 0.384737020 0.939622870
0.599314520 0.308620160 0.693398710
0.600164870 0.386735950 0.812069920
0.353349170 0.537091010 0.952771730
0.600755940 0.541161860 0.820158360
0.351418640 0.463158130 0.561145660
0.345861970 0.229209870 0.942668550
0.601339690 0.464907630 0.690767810
0.595675950 0.229941130 0.814716000
0.597753100 0.661244110 0.744108140
0.336607290 0.591879280 0.524748740
0.113113810 0.589532600 0.209152410
0.334620230 0.178036160 0.540420210
0.084346570 0.177415930 0.215948560
0.363367810 0.589465020 0.046499010
0.111266760 0.603612600 0.777636880
0.334622850 0.177693050 0.041056730
0.084798930 0.179778310 0.713969280
0.868804590 0.591774730 0.537622190
0.616609350 0.591169530 0.209622370
0.834381880 0.178521360 0.540871570
0.584796710 0.177966600 0.215901800
0.862132090 0.590079980 0.043445490
0.594752220 0.596242690 0.742732790
0.834651990 0.177675690 0.040913070
0.584523140 0.179121490 0.714368560
0.012976780 0.594204090 0.149331460
0.933558320 0.175268210 0.601081410
0.183351890 0.173892250 0.155820500
0.263028130 0.594034890 0.106913240
0.094543360 0.626875170 0.707603220
0.933634650 0.174079380 0.101061830
0.184314230 0.175981550 0.654177230
0.951875590 0.621490990 0.532841150
0.514891560 0.595307430 0.150488370
0.433623160 0.174711460 0.600714570
0.683774480 0.174361910 0.155765010
0.763195320 0.594160560 0.105439490
0.433653810 0.174202180 0.101185200
0.683871090 0.175629610 0.654331580
0.442886070 0.750181780 0.646846760
0.449429630 0.687662420 0.645110650
0.794207880 0.679913270 0.720849680
0.277463970 0.681003170 0.387163240
0.542243870 0.680568840 0.878732820
0.137602330 0.664206590 0.581880350
0.435257220 0.789590850 0.662169270
0.564929580 0.676141000 0.468375540
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)
0.84935353 0.30787111 0.06255640
0.84997104 0.38532091 0.44436949
0.09927709 0.30758702 0.19240634
0.09946420 0.38358338 0.31757910
0.85996584 0.54272647 0.43824076
0.10285588 0.53767058 0.30549417
0.84711493 0.45912643 0.06657372
0.84571251 0.22994854 0.44217809
0.09929791 0.45864039 0.19203618
0.09544389 0.22916855 0.31372800
0.34326597 0.65977512 0.51959529
0.84993268 0.30819953 0.56506668
0.84931682 0.38460203 0.93901181
0.09958147 0.30943200 0.69455400
0.10055009 0.38798559 0.81302352
0.85186618 0.53745091 0.95033651
0.10299191 0.54138464 0.82266836
0.85119354 0.46439345 0.56037740
0.84570293 0.22918348 0.94250930
0.10087136 0.46607328 0.69035137
0.09586466 0.23035677 0.81497909
0.34939890 0.30790083 0.06270087
0.35005146 0.38469107 0.44342093
0.59943388 0.30810876 0.19237498
0.60048359 0.38416721 0.31785139
0.35015925 0.53990976 0.43415203
0.60692322 0.54173317 0.31271990
0.35376728 0.45891228 0.06873474
0.34533344 0.22958523 0.44203261
0.60182068 0.46127805 0.19956178
0.59560979 0.22962865 0.31397412
0.34888076 0.30779968 0.56487247
0.35124303 0.38473702 0.93962287
0.59931452 0.30862016 0.69339871
0.60016487 0.38673595 0.81206992
0.35334917 0.53709101 0.95277173
0.60075594 0.54116186 0.82015836
0.35141864 0.46315813 0.56114566
0.34586197 0.22920987 0.94266855
0.60133969 0.46490763 0.69076781
0.59567595 0.22994113 0.81471600
0.59775310 0.66124411 0.74410814
0.33660729 0.59187928 0.52474874
0.11311381 0.58953260 0.20915241
0.33462023 0.17803616 0.54042021
0.08434657 0.17741593 0.21594856
0.36336781 0.58946502 0.04649901
0.11126676 0.60361260 0.77763688
0.33462285 0.17769305 0.04105673
0.08479893 0.17977831 0.71396928
0.86880459 0.59177473 0.53762219
0.61660935 0.59116953 0.20962237
0.83438188 0.17852136 0.54087157
0.58479671 0.17796660 0.21590180
0.86213209 0.59007998 0.04344549
0.59475222 0.59624269 0.74273279
0.83465199 0.17767569 0.04091307
0.58452314 0.17912149 0.71436856
0.01297678 0.59420409 0.14933146
0.93355832 0.17526821 0.60108141
0.18335189 0.17389225 0.15582050
0.26302813 0.59403489 0.10691324
0.09454336 0.62687517 0.70760322
0.93363465 0.17407938 0.10106183
0.18431423 0.17598155 0.65417723
0.95187559 0.62149099 0.53284115
0.51489156 0.59530743 0.15048837
0.43362316 0.17471146 0.60071457
0.68377448 0.17436191 0.15576501
0.76319532 0.59416056 0.10543949
0.43365381 0.17420218 0.10118520
0.68387109 0.17562961 0.65433158
0.44288607 0.75018178 0.64684676
0.44942963 0.68766242 0.64511065
0.79420788 0.67991327 0.72084968
0.27746397 0.68100317 0.38716324
0.54224387 0.68056884 0.87873282
0.13760233 0.66420659 0.58188035
0.43525722 0.78959085 0.66216927
0.56492958 0.67614100 0.46837554
position of ions in cartesian coordinates (Angst):
6.50868104 7.79720531 0.67793997
6.51341308 9.75871443 4.81574770
0.76077027 7.79001039 2.08515753
0.76220411 9.71470940 3.44168728
6.59000423 13.74519912 4.74932906
0.78819489 13.61715264 3.31071975
6.49152642 11.62792779 0.72147671
6.48077954 5.82372271 4.79199893
0.76092981 11.61561825 2.08114601
0.73139607 5.80396853 3.39995191
2.63048145 16.70959664 5.63098925
6.51311912 7.80552294 6.12377453
6.50839972 9.74050793 10.17631513
0.76310276 7.83673672 7.52706228
0.77052539 9.82620065 8.81094727
6.52793572 13.61158924 10.29904385
0.78923731 13.71121567 8.91547091
6.52278122 11.76132139 6.07295558
6.48070612 5.80434665 10.21421834
0.77298732 11.80386510 7.48151729
0.73462048 5.83406163 8.83214029
2.67747871 7.79795800 0.67950563
2.68247934 9.74276298 4.80546791
4.59352177 7.80322408 2.08481768
4.60156580 9.72949559 3.44463815
2.68330535 13.67386256 4.70501843
4.65091333 13.72004261 3.38902686
2.71095404 11.62250419 0.74489625
2.64632468 5.81452145 4.79042232
4.61181205 11.68242015 2.16270290
4.56421738 5.81562112 3.40261917
2.67350815 7.79539626 6.12166982
2.69161046 9.74392672 10.18293734
4.59260710 7.81617590 7.51454210
4.59912342 9.79455202 8.80061286
2.70775002 13.60247434 10.32543496
4.60365284 13.70557350 8.88826939
2.69295618 11.73003543 6.08128142
2.65037486 5.80501501 10.21594417
4.60812618 11.77434362 7.48603036
4.56472437 5.82353505 8.82928912
4.58064178 16.74680058 8.06409338
2.57945532 14.99005302 5.68683853
0.86680244 14.93062053 2.26663905
2.56422828 4.50897940 5.85667433
0.64635620 4.49327133 2.34029069
2.78452386 14.92890899 0.50392186
0.85264831 15.28721343 8.42745305
2.56424836 4.50028972 0.44494246
0.64982268 4.55310143 7.73747072
6.65773645 14.98740517 5.82635145
4.72513911 14.97207775 2.27173213
6.39395178 4.52126767 5.86156583
4.48135567 4.50721770 2.33978394
6.60660442 14.94448359 0.47083007
4.55764574 15.10056162 8.04918836
6.39602166 4.49985006 0.44338558
4.47925927 4.53646668 7.74179782
0.09944236 15.04893162 1.61834386
7.15395076 4.43887774 6.51407552
1.40504387 4.40402990 1.68866727
2.01561086 15.04464643 1.15864658
0.72449522 15.87636593 7.66848007
7.15453569 4.40876919 1.09523333
1.41241838 4.45694393 7.08948873
7.29431783 15.74000511 5.77453808
3.94566551 15.07687503 1.63088159
3.32289764 4.42477738 6.51009998
5.23983222 4.41592461 1.68806591
5.84844206 15.04782917 1.14267517
3.32313251 4.41187925 1.09657032
5.24057255 4.44803063 7.09116146
3.39388024 18.99925380 7.01004652
3.44402420 17.41587598 6.99123184
6.08609441 17.21961946 7.81203540
2.12623415 17.24722248 4.19578869
4.15526900 17.23622256 9.52305604
1.05446042 16.82182894 6.30598864
3.33541960 19.99733579 7.17610054
4.32911186 17.12408219 5.07590750
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 4210 (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) : 0.2099906E+04 (-0.1160087E+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 = 23870.81030445
-Hartree energ DENC = -38052.15657856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97819163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00266415
eigenvalues EBANDS = -528.81637776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.90555680 eV
energy without entropy = 2099.90289265 energy(sigma->0) = 2099.90466875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238063E+04 (-0.2147962E+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 = 23870.81030445
-Hartree energ DENC = -38052.15657856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97819163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01765971
eigenvalues EBANDS = -2766.89441771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.15748760 eV
energy without entropy = -138.17514730 energy(sigma->0) = -138.16337416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3276082E+03 (-0.3242114E+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 = 23870.81030445
-Hartree energ DENC = -38052.15657856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97819163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02335670
eigenvalues EBANDS = -3094.46158574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.76567203 eV
energy without entropy = -465.74231533 energy(sigma->0) = -465.75788647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1251245E+02 (-0.1246261E+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 = 23870.81030445
-Hartree energ DENC = -38052.15657856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97819163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02282016
eigenvalues EBANDS = -3106.97457651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.27812626 eV
energy without entropy = -478.25530610 energy(sigma->0) = -478.27051954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4814594E+00 (-0.4812377E+00)
number of electron 325.9999852 magnetization
augmentation part 12.2100877 magnetization
Broyden mixing:
rms(total) = 0.42591E+01 rms(broyden)= 0.42557E+01
rms(prec ) = 0.44482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38052.15657856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97819163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02286739
eigenvalues EBANDS = -3107.45598871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.75958569 eV
energy without entropy = -478.73671830 energy(sigma->0) = -478.75196322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3108033E+02 (-0.1450115E+02)
number of electron 325.9999870 magnetization
augmentation part 9.3853325 magnetization
Broyden mixing:
rms(total) = 0.26938E+01 rms(broyden)= 0.26916E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38456.65823566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28134012
PAW double counting = 19843.61004938 -19174.63843551
entropy T*S EENTRO = 0.01845762
eigenvalues EBANDS = -2691.98461288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67925827 eV
energy without entropy = -447.69771589 energy(sigma->0) = -447.68541081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3783176E+00 (-0.2947518E+01)
number of electron 325.9999861 magnetization
augmentation part 9.0977456 magnetization
Broyden mixing:
rms(total) = 0.13399E+01 rms(broyden)= 0.13378E+01
rms(prec ) = 0.14076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
1.1879 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38502.52478842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08744340
PAW double counting = 26722.84446236 -26053.75909161
entropy T*S EENTRO = -0.00908242
eigenvalues EBANDS = -2649.63206263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.30094066 eV
energy without entropy = -447.29185824 energy(sigma->0) = -447.29791319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1154612E+00 (-0.7627262E+00)
number of electron 325.9999872 magnetization
augmentation part 8.9717611 magnetization
Broyden mixing:
rms(total) = 0.98830E+00 rms(broyden)= 0.98533E+00
rms(prec ) = 0.10629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
1.2818 1.2818 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38509.67076255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70346595
PAW double counting = 30609.32443578 -29939.92527289
entropy T*S EENTRO = 0.00845164
eigenvalues EBANDS = -2645.31797608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.18547950 eV
energy without entropy = -447.19393113 energy(sigma->0) = -447.18829671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1699778E+01 (-0.4070843E+00)
number of electron 325.9999866 magnetization
augmentation part 9.3144934 magnetization
Broyden mixing:
rms(total) = 0.36357E+00 rms(broyden)= 0.36023E+00
rms(prec ) = 0.40336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.2449 0.9847 0.9847 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38523.09482930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94472366
PAW double counting = 32631.76385326 -31962.12301154
entropy T*S EENTRO = -0.05480217
eigenvalues EBANDS = -2631.61381386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48570130 eV
energy without entropy = -445.43089913 energy(sigma->0) = -445.46743391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2588595E+00 (-0.4022785E+00)
number of electron 325.9999872 magnetization
augmentation part 9.0799619 magnetization
Broyden mixing:
rms(total) = 0.54305E+00 rms(broyden)= 0.54003E+00
rms(prec ) = 0.61852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.2970 1.0857 1.0857 0.7612 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38554.44967681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95471984
PAW double counting = 34710.85765273 -34041.37827541
entropy T*S EENTRO = 0.00855245
eigenvalues EBANDS = -2603.42971224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74456078 eV
energy without entropy = -445.75311324 energy(sigma->0) = -445.74741160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1469930E+00 (-0.4911724E+00)
number of electron 325.9999861 magnetization
augmentation part 9.3565902 magnetization
Broyden mixing:
rms(total) = 0.55930E+00 rms(broyden)= 0.55337E+00
rms(prec ) = 0.63257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.3541 1.0499 1.0499 0.8030 0.5364 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38560.67135249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21941698
PAW double counting = 34706.25106377 -34036.71177526
entropy T*S EENTRO = -0.00888977
eigenvalues EBANDS = -2597.36820965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59756777 eV
energy without entropy = -445.58867800 energy(sigma->0) = -445.59460451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1479952E+00 (-0.2401275E+00)
number of electron 325.9999868 magnetization
augmentation part 9.1218571 magnetization
Broyden mixing:
rms(total) = 0.21988E+00 rms(broyden)= 0.21386E+00
rms(prec ) = 0.24347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
2.3151 1.1582 1.1582 0.9170 0.9170 0.4883 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38560.73451215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44533308
PAW double counting = 34791.66078768 -34122.16596031
entropy T*S EENTRO = -0.03491637
eigenvalues EBANDS = -2597.31248312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44957254 eV
energy without entropy = -445.41465616 energy(sigma->0) = -445.43793375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1184069E-01 (-0.6258645E-02)
number of electron 325.9999867 magnetization
augmentation part 9.1823264 magnetization
Broyden mixing:
rms(total) = 0.56572E-01 rms(broyden)= 0.56241E-01
rms(prec ) = 0.60668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.5229 2.5229 0.8530 0.8530 0.9110 0.9110 0.4883 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38559.81682407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36583187
PAW double counting = 34654.45767795 -33984.88346545
entropy T*S EENTRO = -0.06543280
eigenvalues EBANDS = -2598.18769801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43773185 eV
energy without entropy = -445.37229905 energy(sigma->0) = -445.41592091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1091068E-01 (-0.3646853E-02)
number of electron 325.9999866 magnetization
augmentation part 9.2220086 magnetization
Broyden mixing:
rms(total) = 0.70835E-01 rms(broyden)= 0.70204E-01
rms(prec ) = 0.82323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.5891 2.5891 0.8624 0.8845 0.8845 0.7605 0.7605 0.5088 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38560.41646357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43084986
PAW double counting = 34422.86843595 -33753.22452229
entropy T*S EENTRO = -0.07506911
eigenvalues EBANDS = -2597.72405203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44864253 eV
energy without entropy = -445.37357342 energy(sigma->0) = -445.42361949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1837257E-02 (-0.1038472E-02)
number of electron 325.9999866 magnetization
augmentation part 9.2321056 magnetization
Broyden mixing:
rms(total) = 0.87270E-01 rms(broyden)= 0.87200E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.8977 2.4451 0.8029 0.8029 0.9203 0.9203 0.7706 0.7706 0.4858 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.35590927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49076736
PAW double counting = 34414.76646438 -33745.12329993
entropy T*S EENTRO = -0.07460569
eigenvalues EBANDS = -2596.84607528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45047978 eV
energy without entropy = -445.37587409 energy(sigma->0) = -445.42561122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2890459E-02 (-0.4828007E-03)
number of electron 325.9999866 magnetization
augmentation part 9.2135856 magnetization
Broyden mixing:
rms(total) = 0.35693E-01 rms(broyden)= 0.35458E-01
rms(prec ) = 0.41733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.9144 2.3952 1.0654 1.0654 0.8794 0.8794 0.8278 0.8278 0.2826 0.4878
0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38562.04777057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55372558
PAW double counting = 34431.92252347 -33762.29817855
entropy T*S EENTRO = -0.07189383
eigenvalues EBANDS = -2596.19817408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44758932 eV
energy without entropy = -445.37569550 energy(sigma->0) = -445.42362472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2015075E-02 (-0.5899551E-03)
number of electron 325.9999867 magnetization
augmentation part 9.1931173 magnetization
Broyden mixing:
rms(total) = 0.26202E-01 rms(broyden)= 0.25508E-01
rms(prec ) = 0.29303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.8477 2.5213 1.2768 1.2768 0.9444 0.9444 0.8018 0.8018 0.7010 0.7010
0.4939 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38562.20132603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58342929
PAW double counting = 34447.24537938 -33777.62959737
entropy T*S EENTRO = -0.06635467
eigenvalues EBANDS = -2596.07331365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44960440 eV
energy without entropy = -445.38324973 energy(sigma->0) = -445.42748618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2127545E-02 (-0.5599569E-03)
number of electron 325.9999866 magnetization
augmentation part 9.2111198 magnetization
Broyden mixing:
rms(total) = 0.33369E-01 rms(broyden)= 0.33135E-01
rms(prec ) = 0.38895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.8536 2.3405 1.5851 1.5851 0.8697 0.8697 0.2827 0.8765 0.8765 0.7245
0.7245 0.4976 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38562.02941439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57093009
PAW double counting = 34433.89216519 -33764.27117650
entropy T*S EENTRO = -0.07131592
eigenvalues EBANDS = -2596.23509907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45173194 eV
energy without entropy = -445.38041602 energy(sigma->0) = -445.42795997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1336768E-02 (-0.1711291E-03)
number of electron 325.9999867 magnetization
augmentation part 9.2027828 magnetization
Broyden mixing:
rms(total) = 0.10293E-01 rms(broyden)= 0.10178E-01
rms(prec ) = 0.12261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
3.1004 2.4118 2.1488 1.1885 0.9534 0.9534 0.8598 0.8598 0.9215 0.2827
0.7011 0.7011 0.4978 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38562.17363747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59218271
PAW double counting = 34444.80167750 -33775.18765434
entropy T*S EENTRO = -0.06976168
eigenvalues EBANDS = -2596.10805409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45306871 eV
energy without entropy = -445.38330704 energy(sigma->0) = -445.42981482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1853857E-02 (-0.8176459E-04)
number of electron 325.9999867 magnetization
augmentation part 9.1944931 magnetization
Broyden mixing:
rms(total) = 0.15130E-01 rms(broyden)= 0.14921E-01
rms(prec ) = 0.17223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.7514 2.7514 2.4707 1.1259 1.1259 1.1019 1.1019 0.8426 0.8426 0.2827
0.8174 0.6729 0.6729 0.4965 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.97678017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59431796
PAW double counting = 34441.16832429 -33771.55645094
entropy T*S EENTRO = -0.06723839
eigenvalues EBANDS = -2596.30927398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45492257 eV
energy without entropy = -445.38768417 energy(sigma->0) = -445.43250977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1279693E-02 (-0.3363557E-04)
number of electron 325.9999867 magnetization
augmentation part 9.1954718 magnetization
Broyden mixing:
rms(total) = 0.15361E-01 rms(broyden)= 0.15353E-01
rms(prec ) = 0.17585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
4.5146 2.5612 2.5612 1.9365 1.3352 0.9733 0.9733 0.8463 0.8463 0.8562
0.8562 0.6937 0.6937 0.2827 0.6208 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.68257066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58274817
PAW double counting = 34438.45879930 -33768.84462927
entropy T*S EENTRO = -0.06709231
eigenvalues EBANDS = -2596.59563615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45620226 eV
energy without entropy = -445.38910995 energy(sigma->0) = -445.43383816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1012552E-02 (-0.2929360E-04)
number of electron 325.9999867 magnetization
augmentation part 9.1999492 magnetization
Broyden mixing:
rms(total) = 0.22063E-02 rms(broyden)= 0.19121E-02
rms(prec ) = 0.21672E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
5.3788 2.7662 2.5319 1.6491 1.6491 0.9818 0.9818 0.8589 0.8589 0.2827
0.8360 0.8360 0.8706 0.6973 0.6973 0.4972 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.52486939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58198919
PAW double counting = 34431.08836928 -33761.47115950
entropy T*S EENTRO = -0.06846812
eigenvalues EBANDS = -2596.75525493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45721481 eV
energy without entropy = -445.38874670 energy(sigma->0) = -445.43439211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2426989E-03 (-0.7150016E-05)
number of electron 325.9999867 magnetization
augmentation part 9.2008510 magnetization
Broyden mixing:
rms(total) = 0.17939E-02 rms(broyden)= 0.17385E-02
rms(prec ) = 0.19348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
5.7551 2.6714 2.4505 1.9133 1.5065 0.9836 0.9836 0.8528 0.8528 0.9614
0.2827 0.7635 0.7635 0.7306 0.7306 0.4970 0.5890 0.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.51466157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58323331
PAW double counting = 34433.54409569 -33763.92713564
entropy T*S EENTRO = -0.06871421
eigenvalues EBANDS = -2596.76645376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45745751 eV
energy without entropy = -445.38874330 energy(sigma->0) = -445.43455277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6182705E-04 (-0.5090738E-06)
number of electron 325.9999867 magnetization
augmentation part 9.2009699 magnetization
Broyden mixing:
rms(total) = 0.18603E-02 rms(broyden)= 0.18563E-02
rms(prec ) = 0.21094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
6.3642 2.5657 2.5657 2.1653 1.6041 0.9909 0.9909 0.9104 0.9104 0.8968
0.8968 0.2827 0.9065 0.8270 0.8270 0.6849 0.6849 0.4972 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.48757156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58228169
PAW double counting = 34433.39156617 -33763.77408688
entropy T*S EENTRO = -0.06876310
eigenvalues EBANDS = -2596.79312432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45751934 eV
energy without entropy = -445.38875624 energy(sigma->0) = -445.43459831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1150289E-03 (-0.6189224E-06)
number of electron 325.9999867 magnetization
augmentation part 9.2011631 magnetization
Broyden mixing:
rms(total) = 0.24518E-02 rms(broyden)= 0.24499E-02
rms(prec ) = 0.28188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
7.1415 2.7580 2.3532 2.2481 2.2481 1.3759 0.9854 0.9854 0.8650 0.8650
0.2827 0.8618 0.8618 0.9128 0.9128 0.6898 0.6898 0.7783 0.4971 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.46117468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58251914
PAW double counting = 34435.77631935 -33766.15888250
entropy T*S EENTRO = -0.06886757
eigenvalues EBANDS = -2596.81972676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45763437 eV
energy without entropy = -445.38876680 energy(sigma->0) = -445.43467851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7368844E-04 (-0.9768488E-06)
number of electron 325.9999867 magnetization
augmentation part 9.2001620 magnetization
Broyden mixing:
rms(total) = 0.41339E-03 rms(broyden)= 0.34846E-03
rms(prec ) = 0.40387E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
7.3427 3.0048 2.4430 2.2188 2.2188 1.7088 0.9925 0.9925 0.8736 0.8736
0.2827 0.9453 0.9453 1.0193 0.8979 0.8979 0.6916 0.6916 0.7732 0.4971
0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.43707795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58371232
PAW double counting = 34438.21185854 -33768.59507724
entropy T*S EENTRO = -0.06861519
eigenvalues EBANDS = -2596.84468720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45770806 eV
energy without entropy = -445.38909287 energy(sigma->0) = -445.43483633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3118584E-04 (-0.2235016E-06)
number of electron 325.9999867 magnetization
augmentation part 9.1999565 magnetization
Broyden mixing:
rms(total) = 0.65969E-03 rms(broyden)= 0.65580E-03
rms(prec ) = 0.74551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
7.4803 3.0050 2.4039 2.4039 2.3017 1.9490 0.2827 1.0077 1.0077 0.8635
0.8635 1.1008 1.1008 0.8932 0.8932 0.4971 0.6906 0.6906 0.6147 0.9261
0.8364 0.8364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.40464384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58326900
PAW double counting = 34438.41503438 -33768.79828486
entropy T*S EENTRO = -0.06857255
eigenvalues EBANDS = -2596.87672004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45773924 eV
energy without entropy = -445.38916670 energy(sigma->0) = -445.43488173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1517380E-04 (-0.1090261E-06)
number of electron 325.9999867 magnetization
augmentation part 9.2000824 magnetization
Broyden mixing:
rms(total) = 0.22912E-03 rms(broyden)= 0.22777E-03
rms(prec ) = 0.26171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
7.5987 3.0994 2.4217 2.4217 2.0648 2.0648 1.2475 1.2475 0.9976 0.9976
0.8684 0.8684 0.2827 0.8988 0.8988 0.9669 0.8723 0.8723 0.6909 0.6909
0.7761 0.6147 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.38208879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58277772
PAW double counting = 34437.71956544 -33768.10270515
entropy T*S EENTRO = -0.06861842
eigenvalues EBANDS = -2596.89886388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45775442 eV
energy without entropy = -445.38913599 energy(sigma->0) = -445.43488161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4786860E-05 (-0.3309868E-07)
number of electron 325.9999867 magnetization
augmentation part 9.2000824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23870.81030445
-Hartree energ DENC = -38561.37170551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58246330
PAW double counting = 34437.49623478 -33767.87928691
entropy T*S EENTRO = -0.06864995
eigenvalues EBANDS = -2596.90899357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45775920 eV
energy without entropy = -445.38910925 energy(sigma->0) = -445.43487589
--------------------------------------------------------------------------------------------------------
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 -89.8582 2 -89.8702 3 -89.8547 4 -89.8521 5 -89.9762
6 -89.9634 7 -89.7227 8 -90.2066 9 -89.7250 10 -90.1987
11 -90.3288 12 -89.8298 13 -89.8662 14 -89.8562 15 -89.9453
16 -90.0877 17 -90.1228 18 -89.8439 19 -90.1906 20 -89.8944
21 -90.2050 22 -89.8596 23 -89.8783 24 -89.8607 25 -89.8406
26 -89.9604 27 -90.0340 28 -89.7259 29 -90.2069 30 -89.7471
31 -90.2034 32 -89.8295 33 -89.8773 34 -89.8400 35 -89.9104
36 -90.0750 37 -90.2263 38 -89.8571 39 -90.1916 40 -89.8996
41 -90.2024 42 -90.3580 43 -76.1775 44 -76.7687 45 -76.9763
46 -76.9794 47 -76.7232 48 -76.1633 49 -76.9818 50 -76.9852
51 -76.3523 52 -76.7696 53 -76.9730 54 -76.9804 55 -76.7597
56 -76.6876 57 -76.9821 58 -76.9745 59 -39.9533 60 -40.2878
61 -40.3165 62 -39.8302 63 -39.9373 64 -40.3133 65 -40.2886
66 -40.0057 67 -39.8909 68 -40.2951 69 -40.3138 70 -39.8501
71 -40.3159 72 -40.2819 73 -37.2255 74 -68.5632 75 -80.5494
76 -79.8803 77 -80.4584 78 -80.1929 79 -77.7125 80 -79.4197
E-fermi : -0.8963 XC(G=0): -5.5316 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4853 2.00000
3 -24.4274 2.00000
4 -23.8391 2.00000
5 -22.9076 2.00000
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133 -3.4071 2.00000
134 -3.3776 2.00000
135 -3.2129 2.00000
136 -3.1891 2.00000
137 -3.1505 2.00000
138 -2.6337 2.00000
139 -2.6174 2.00000
140 -2.5593 2.00000
141 -2.4482 2.00000
142 -2.3589 2.00000
143 -2.3407 2.00000
144 -2.3100 2.00000
145 -2.3080 2.00000
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148 -2.2281 2.00000
149 -2.1926 2.00000
150 -2.1583 2.00000
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152 -1.9864 2.00000
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156 -1.8921 2.00000
157 -1.8196 2.00000
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159 -1.6242 2.00000
160 -1.4557 2.00056
161 -1.1016 2.05530
162 -0.9508 1.44257
163 -0.8857 0.91067
164 -0.6293 -0.06770
165 0.2940 -0.00000
166 0.6219 -0.00000
167 0.6285 -0.00000
168 0.6925 -0.00000
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170 0.6985 -0.00000
171 0.8705 -0.00000
172 0.9000 -0.00000
173 0.9565 -0.00000
174 0.9710 -0.00000
175 1.0676 -0.00000
176 1.1769 -0.00000
177 1.2225 -0.00000
178 1.3564 -0.00000
179 1.5622 -0.00000
180 1.5942 -0.00000
181 1.6911 -0.00000
182 1.7115 -0.00000
183 2.0520 -0.00000
184 2.0656 -0.00000
185 2.1267 -0.00000
186 2.2093 -0.00000
187 2.2411 -0.00000
188 2.2780 -0.00000
189 2.3820 -0.00000
190 2.4173 -0.00000
191 2.4616 -0.00000
192 2.4687 -0.00000
193 2.5151 -0.00000
194 2.5429 -0.00000
195 2.5871 -0.00000
196 2.7855 -0.00000
197 2.7973 -0.00000
198 2.8578 -0.00000
199 2.9820 -0.00000
200 3.0847 -0.00000
201 3.1641 -0.00000
202 3.1750 -0.00000
203 3.1885 -0.00000
204 3.2196 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4850 2.00000
3 -24.4274 2.00000
4 -23.8388 2.00000
5 -22.9066 2.00000
6 -21.8176 2.00000
7 -21.5611 2.00000
8 -21.5580 2.00000
9 -21.5279 2.00000
10 -21.5252 2.00000
11 -21.4092 2.00000
12 -21.3886 2.00000
13 -20.8695 2.00000
14 -20.8670 2.00000
15 -20.8297 2.00000
16 -20.8268 2.00000
17 -20.7415 2.00000
18 -20.5984 2.00000
19 -20.5704 2.00000
20 -20.5511 2.00000
21 -20.2974 2.00000
22 -20.0632 2.00000
23 -15.2919 2.00000
24 -11.8410 2.00000
25 -11.8404 2.00000
26 -11.2114 2.00000
27 -11.1973 2.00000
28 -10.9673 2.00000
29 -10.9554 2.00000
30 -10.8350 2.00000
31 -10.8327 2.00000
32 -10.7004 2.00000
33 -10.6622 2.00000
34 -10.5348 2.00000
35 -10.5030 2.00000
36 -10.3274 2.00000
37 -10.3049 2.00000
38 -10.2838 2.00000
39 -10.2712 2.00000
40 -9.7240 2.00000
41 -9.7168 2.00000
42 -9.6336 2.00000
43 -9.5731 2.00000
44 -9.5513 2.00000
45 -9.4098 2.00000
46 -9.4023 2.00000
47 -9.3973 2.00000
48 -9.2886 2.00000
49 -9.2680 2.00000
50 -8.6840 2.00000
51 -8.6594 2.00000
52 -8.6163 2.00000
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55 -8.3745 2.00000
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100 -4.9098 2.00000
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143 -2.9078 2.00000
144 -2.8964 2.00000
145 -2.6188 2.00000
146 -2.5394 2.00000
147 -2.3452 2.00000
148 -2.3389 2.00000
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150 -2.2192 2.00000
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152 -2.1556 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4269 2.00000
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160 -1.2702 2.02383
161 -1.2569 2.02864
162 -1.0028 1.77473
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30090.27095-35821.41897 29601.89266 90.42520 37.77634 23.13673
Hartree 34484.75541-29436.52458 33513.04280 29.61574 43.44484 27.81074
E(xc) -1327.74004 -1329.16699 -1327.02879 0.30156 -0.12753 -0.20504
Local -68835.47155 60988.52161-67333.00791 -118.02566 -85.84556 -58.99059
n-local 891.66145 905.60435 909.21954 -0.73507 0.84475 3.42817
augment -22.58339 -20.29899 -24.62986 -0.38987 -0.06970 1.11375
Kinetic 4566.88212 4545.04947 4498.30770 -3.58798 4.18049 3.78334
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6684006 -23.6774374 -17.6472028 -2.3960784 0.2036226 0.0771070
in kB -5.8414593 -18.0364583 -13.4428837 -1.8252300 0.1551110 0.0587368
external PRESSURE = -12.4402671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 -.145E-04 0.402E-04 0.249E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.903E+00 0.463E+01 -.293E-04 0.196E-03 0.217E-04
-.283E+02 -.120E+03 0.234E+02 0.331E+02 0.126E+03 -.237E+02 -.494E+01 -.611E+01 0.207E+00 -.985E-04 -.553E-03 0.209E-05
0.370E+02 -.838E+02 0.297E+02 -.421E+02 0.847E+02 -.339E+02 0.509E+01 -.949E+00 0.431E+01 0.590E-04 -.380E-03 0.407E-04
-.414E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.825E+00 -.469E+01 -.249E-04 0.188E-03 -.413E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.201E-04 0.332E-04 0.473E-05
0.329E+02 -.843E+02 -.323E+02 -.376E+02 0.853E+02 0.366E+02 0.480E+01 -.924E+00 -.437E+01 0.688E-05 -.383E-03 -.150E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.208E-05 0.357E-04 0.352E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.453E-04 0.196E-03 0.299E-04
-.710E+00 -.645E+02 0.907E+01 0.948E+00 0.599E+02 -.969E+01 -.337E+00 0.564E+01 0.100E+01 -.623E-04 0.780E-03 0.554E-04
0.368E+02 -.572E+03 -.731E+02 -.419E+02 0.585E+03 0.739E+02 0.487E+01 -.131E+02 -.894E+00 -.445E-03 -.706E-03 0.209E-03
-.204E+03 -.812E+03 -.685E+02 0.249E+03 0.828E+03 0.608E+02 -.446E+02 -.158E+02 0.772E+01 0.182E-02 -.189E-02 0.781E-03
0.110E+03 -.830E+03 0.346E+03 -.124E+03 0.846E+03 -.387E+03 0.133E+02 -.168E+02 0.407E+02 -.104E-02 -.189E-02 -.938E-03
0.488E+02 -.802E+03 -.328E+03 -.622E+02 0.818E+03 0.371E+03 0.136E+02 -.164E+02 -.429E+02 0.638E-03 -.198E-02 0.170E-02
0.186E+03 -.756E+03 -.223E+02 -.213E+03 0.766E+03 0.324E+02 0.275E+02 -.950E+01 -.103E+02 -.194E-02 -.252E-02 -.558E-03
0.198E+02 -.829E+03 -.371E+02 -.224E+02 0.871E+03 0.442E+02 0.262E+01 -.431E+02 -.738E+01 -.218E-03 0.212E-02 0.304E-03
-.229E+03 -.747E+03 0.249E+03 0.254E+03 0.756E+03 -.259E+03 -.254E+02 -.965E+01 0.994E+01 0.104E-02 -.242E-02 -.345E-02
-----------------------------------------------------------------------------------------------
-.929E+02 0.613E+02 0.450E+02 0.853E-13 0.114E-11 0.114E-12 0.930E+02 -.613E+02 -.449E+02 -.549E-03 -.279E-01 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50868 7.79721 0.67794 0.002801 0.001994 -0.016567
6.51341 9.75871 4.81575 0.003665 -0.006987 0.002137
0.76077 7.79001 2.08516 0.001626 -0.000674 0.020553
0.76220 9.71471 3.44169 -0.005225 -0.001632 -0.004502
6.59000 13.74520 4.74933 -0.039436 0.025107 0.137698
0.78819 13.61715 3.31072 0.021550 -0.006235 -0.066158
6.49153 11.62793 0.72148 0.002558 -0.023939 -0.010452
6.48078 5.82372 4.79200 0.000495 -0.009797 0.019616
0.76093 11.61562 2.08115 -0.006091 0.016639 0.030992
0.73140 5.80397 3.39995 0.002817 -0.003801 -0.018927
2.63048 16.70960 5.63099 0.644213 -0.326140 -0.075576
6.51312 7.80552 6.12377 0.000492 -0.005932 -0.015774
6.50840 9.74051 10.17632 0.010564 0.002782 0.009147
0.76310 7.83674 7.52706 0.002427 -0.005433 0.017640
0.77053 9.82620 8.81095 -0.010659 -0.021075 0.000734
6.52794 13.61159 10.29904 -0.021612 -0.014987 0.022641
0.78924 13.71122 8.91547 0.024883 1.209763 -0.444764
6.52278 11.76132 6.07296 -0.009045 0.011903 -0.034666
6.48071 5.80435 10.21422 0.000205 -0.000459 0.017296
0.77299 11.80387 7.48152 0.003311 -0.023430 0.006666
0.73462 5.83406 8.83214 0.003048 -0.001775 -0.022244
2.67748 7.79796 0.67951 0.000038 -0.001935 -0.015837
2.68248 9.74276 4.80547 -0.005422 0.017205 0.008606
4.59352 7.80322 2.08482 0.002899 -0.001964 0.023176
4.60157 9.72950 3.44464 0.005011 -0.021650 0.011698
2.68331 13.67386 4.70502 0.118218 0.390271 0.222755
4.65091 13.72004 3.38903 -0.021557 -0.056709 -0.124595
2.71095 11.62250 0.74490 -0.002137 0.004846 -0.017155
2.64632 5.81452 4.79042 0.001716 -0.003143 0.020099
4.61181 11.68242 2.16270 0.030585 -0.059928 -0.051713
4.56422 5.81562 3.40262 -0.000380 -0.000445 -0.020069
2.67351 7.79540 6.12167 0.003777 0.001785 -0.025475
2.69161 9.74393 10.18294 -0.008667 0.006782 0.016242
4.59261 7.81618 7.51454 -0.000749 0.002114 0.025756
4.59912 9.79455 8.80061 0.003741 -0.002308 -0.009061
2.70775 13.60247 10.32543 0.011564 0.004992 0.011480
4.60365 13.70557 8.88827 -0.009852 -0.218889 0.093137
2.69296 11.73004 6.08128 -0.004658 0.102621 -0.040797
2.65037 5.80502 10.21594 0.000324 -0.004118 0.016481
4.60813 11.77434 7.48603 0.009182 0.002394 0.042011
4.56472 5.82354 8.82929 0.003698 -0.005925 -0.021150
4.58064 16.74680 8.06409 -0.163299 0.245254 -0.052844
2.57946 14.99005 5.68684 0.438557 0.786403 -0.403067
0.86680 14.93062 2.26664 -0.046817 0.004808 -0.052667
2.56423 4.50898 5.85667 0.003395 0.010555 -0.006015
0.64636 4.49327 2.34029 0.001422 0.004464 0.003356
2.78452 14.92891 0.50392 -0.030273 -0.007320 0.046677
0.85265 15.28721 8.42745 0.145991 -1.415782 1.234748
2.56425 4.50029 0.44494 0.001917 0.003423 -0.002664
0.64982 4.55310 7.73747 0.000911 0.005959 0.003039
6.65774 14.98741 5.82635 0.086339 -0.015150 -0.051913
4.72514 14.97208 2.27173 -0.080367 0.015532 0.020178
6.39395 4.52127 5.86157 0.003156 0.004339 -0.007376
4.48136 4.50722 2.33978 0.002517 0.006862 0.006226
6.60660 14.94448 0.47083 -0.085688 0.009753 0.088042
4.55765 15.10056 8.04919 0.110807 0.186334 -0.010717
6.39602 4.49985 0.44339 0.001587 0.004285 -0.003713
4.47926 4.53647 7.74180 0.002542 0.003140 0.004488
0.09944 15.04893 1.61834 0.037566 -0.010955 0.035973
7.15395 4.43888 6.51408 0.000367 0.000004 -0.001133
1.40504 4.40403 1.68867 0.000106 -0.001509 0.000846
2.01561 15.04465 1.15865 0.051778 -0.009183 -0.048687
0.72450 15.87637 7.66848 -0.016265 0.220159 -0.713322
7.15454 4.40877 1.09523 0.000790 -0.002859 -0.001363
1.41242 4.45694 7.08949 -0.000072 -0.001446 0.001072
7.29432 15.74001 5.77454 -0.114541 -0.051031 -0.092368
3.94567 15.07688 1.63088 0.055850 -0.027024 0.093373
3.32290 4.42478 6.51010 0.001258 0.000480 -0.002995
5.23983 4.41592 1.68807 0.000577 -0.000665 0.000152
5.84844 15.04783 1.14268 0.062022 0.008290 -0.060685
3.32313 4.41188 1.09657 -0.000703 -0.000700 0.000116
5.24057 4.44803 7.09116 -0.000463 -0.003430 0.001590
3.39388 18.99925 7.01005 -0.099445 1.072198 0.380306
3.44402 17.41588 6.99123 -0.246901 0.041977 -0.013498
6.08609 17.21962 7.81204 -0.263147 -0.081349 0.023321
2.12623 17.24722 4.19579 -0.211405 -0.103506 0.104021
4.15527 17.23622 9.52306 0.154241 -0.118352 0.115574
1.05446 16.82183 6.30599 0.089291 0.115646 -0.124911
3.33542 19.99734 7.17610 0.065724 -0.938045 -0.248167
4.32911 17.12408 5.07591 -0.729244 -0.933446 -0.006070
-----------------------------------------------------------------------------------
total drift: 0.067205 -0.003412 0.071503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4577592032 eV
energy without entropy= -445.3891092508 energy(sigma->0) = -445.43487589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.921 0.169 1.794
6 0.711 0.928 0.153 1.792
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.594 0.867 0.431 1.892
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.705 0.893 0.168 1.766
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.919 0.171 1.795
27 0.712 0.911 0.151 1.774
28 0.726 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.930 0.058 1.716
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.913 0.154 1.782
37 0.706 0.909 0.174 1.790
38 0.726 0.921 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.951 0.483 2.061
43 1.242 2.936 0.005 4.183
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.234 2.962 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.944 0.009 4.196
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.238 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.124 0.006 0.000 0.130
74 1.019 2.051 0.007 3.077
75 1.475 3.746 0.006 5.227
76 1.474 3.749 0.006 5.229
77 1.475 3.747 0.006 5.228
78 1.470 3.748 0.004 5.222
79 1.472 3.729 0.006 5.206
80 1.485 3.670 0.003 5.158
--------------------------------------------------
tot 61.79 110.23 4.98 177.00
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 805.572
User time (sec): 803.768
System time (sec): 1.804
Elapsed time (sec): 805.664
Maximum memory used (kb): 1582100.
Average memory used (kb): N/A
Minor page faults: 173532
Major page faults: 0
Voluntary context switches: 8577