./iterations/neb0_image01_iter71_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 2024.09.20 00:04:36
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.657 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
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 0.011 0.593 0.153- 44 1.01
60 0.933 0.174 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.517- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.389- 11 1.59
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.664- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.848004790 0.306752290 0.063440920
0.847957420 0.385087840 0.444763320
0.097784360 0.306759880 0.193321990
0.097807670 0.383006500 0.318159720
0.853445280 0.540642400 0.435053160
0.102955400 0.537060300 0.308679270
0.849976900 0.458141470 0.064772340
0.844443920 0.228893960 0.441999610
0.099075410 0.458153020 0.193085410
0.094457050 0.228237270 0.314256080
0.344444170 0.656985210 0.521106030
0.847997650 0.307372750 0.564278980
0.849236450 0.383156070 0.939013170
0.098118790 0.307495590 0.693140040
0.098989560 0.385355890 0.812154670
0.850203070 0.536909920 0.949017700
0.098892920 0.540646160 0.822838190
0.849644040 0.463856880 0.563182840
0.844410460 0.228163560 0.942663850
0.098643740 0.464086520 0.693333970
0.094427310 0.228919900 0.814925480
0.347759000 0.306643190 0.063548000
0.348336000 0.384872290 0.444268030
0.597898720 0.306680060 0.193138270
0.598498430 0.382976700 0.317686990
0.355207350 0.538812660 0.432855840
0.605419440 0.536893600 0.307283790
0.348773740 0.457821710 0.065844420
0.344572680 0.228837010 0.441934300
0.600223050 0.458006640 0.192019410
0.594514040 0.228169010 0.314097670
0.348075780 0.307277490 0.564188770
0.348471360 0.383042720 0.939308730
0.598006120 0.307393750 0.693223850
0.598825430 0.385116270 0.812795170
0.347871310 0.536490190 0.950345940
0.597399590 0.538624800 0.824989200
0.349027490 0.463269850 0.563877620
0.344261470 0.228092560 0.942781330
0.599544760 0.463433670 0.692807490
0.594308500 0.228874430 0.815051980
0.603145360 0.657690400 0.741584030
0.362058050 0.593090610 0.517920040
0.111140910 0.589551580 0.213113110
0.333703830 0.177698340 0.541566160
0.083480290 0.176591340 0.216004720
0.361038190 0.588618520 0.046319540
0.110807480 0.596440800 0.742797810
0.333447840 0.176454540 0.041038100
0.083675830 0.177893130 0.714938660
0.842949670 0.595650120 0.517670380
0.613688350 0.588956780 0.210905080
0.833597230 0.177780340 0.541713270
0.583592470 0.176480630 0.215965370
0.861840590 0.589416210 0.044273740
0.591681270 0.593696290 0.743124920
0.833635710 0.176546560 0.040997580
0.583620710 0.177871480 0.715020050
0.011489580 0.593168890 0.152764830
0.932904310 0.174498310 0.601856270
0.182458980 0.173117090 0.155815530
0.261358480 0.593242280 0.106210020
0.013871580 0.621366870 0.740989940
0.932550800 0.173170450 0.101285930
0.183017890 0.174540560 0.654856880
0.939554670 0.621045570 0.517456990
0.512460410 0.592983420 0.151910900
0.432951910 0.174403870 0.601739120
0.682522790 0.173054480 0.155726690
0.761783000 0.593360430 0.104531870
0.432429200 0.173047880 0.101250590
0.682975160 0.174585020 0.654914580
0.456768910 0.724587480 0.640680690
0.467231840 0.683695490 0.634642070
0.806281630 0.672024080 0.720776490
0.391827350 0.680242930 0.388547260
0.562043030 0.680743240 0.875561480
0.138825450 0.670145930 0.535788600
0.425785370 0.793578810 0.664450840
0.579935930 0.796391620 0.562307610
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)
0.84800479 0.30675229 0.06344092
0.84795742 0.38508784 0.44476332
0.09778436 0.30675988 0.19332199
0.09780767 0.38300650 0.31815972
0.85344528 0.54064240 0.43505316
0.10295540 0.53706030 0.30867927
0.84997690 0.45814147 0.06477234
0.84444392 0.22889396 0.44199961
0.09907541 0.45815302 0.19308541
0.09445705 0.22823727 0.31425608
0.34444417 0.65698521 0.52110603
0.84799765 0.30737275 0.56427898
0.84923645 0.38315607 0.93901317
0.09811879 0.30749559 0.69314004
0.09898956 0.38535589 0.81215467
0.85020307 0.53690992 0.94901770
0.09889292 0.54064616 0.82283819
0.84964404 0.46385688 0.56318284
0.84441046 0.22816356 0.94266385
0.09864374 0.46408652 0.69333397
0.09442731 0.22891990 0.81492548
0.34775900 0.30664319 0.06354800
0.34833600 0.38487229 0.44426803
0.59789872 0.30668006 0.19313827
0.59849843 0.38297670 0.31768699
0.35520735 0.53881266 0.43285584
0.60541944 0.53689360 0.30728379
0.34877374 0.45782171 0.06584442
0.34457268 0.22883701 0.44193430
0.60022305 0.45800664 0.19201941
0.59451404 0.22816901 0.31409767
0.34807578 0.30727749 0.56418877
0.34847136 0.38304272 0.93930873
0.59800612 0.30739375 0.69322385
0.59882543 0.38511627 0.81279517
0.34787131 0.53649019 0.95034594
0.59739959 0.53862480 0.82498920
0.34902749 0.46326985 0.56387762
0.34426147 0.22809256 0.94278133
0.59954476 0.46343367 0.69280749
0.59430850 0.22887443 0.81505198
0.60314536 0.65769040 0.74158403
0.36205805 0.59309061 0.51792004
0.11114091 0.58955158 0.21311311
0.33370383 0.17769834 0.54156616
0.08348029 0.17659134 0.21600472
0.36103819 0.58861852 0.04631954
0.11080748 0.59644080 0.74279781
0.33344784 0.17645454 0.04103810
0.08367583 0.17789313 0.71493866
0.84294967 0.59565012 0.51767038
0.61368835 0.58895678 0.21090508
0.83359723 0.17778034 0.54171327
0.58359247 0.17648063 0.21596537
0.86184059 0.58941621 0.04427374
0.59168127 0.59369629 0.74312492
0.83363571 0.17654656 0.04099758
0.58362071 0.17787148 0.71502005
0.01148958 0.59316889 0.15276483
0.93290431 0.17449831 0.60185627
0.18245898 0.17311709 0.15581553
0.26135848 0.59324228 0.10621002
0.01387158 0.62136687 0.74098994
0.93255080 0.17317045 0.10128593
0.18301789 0.17454056 0.65485688
0.93955467 0.62104557 0.51745699
0.51246041 0.59298342 0.15191090
0.43295191 0.17440387 0.60173912
0.68252279 0.17305448 0.15572669
0.76178300 0.59336043 0.10453187
0.43242920 0.17304788 0.10125059
0.68297516 0.17458502 0.65491458
0.45676891 0.72458748 0.64068069
0.46723184 0.68369549 0.63464207
0.80628163 0.67202408 0.72077649
0.39182735 0.68024293 0.38854726
0.56204303 0.68074324 0.87556148
0.13882545 0.67014593 0.53578860
0.42578537 0.79357881 0.66445084
0.57993593 0.79639162 0.56230761
position of ions in cartesian coordinates (Angst):
6.49834551 7.76886985 0.68752574
6.49798251 9.75281165 4.82001574
0.74933133 7.76906207 2.09508067
0.74950996 9.70009922 3.44797961
6.54003653 13.69241755 4.71478421
0.78895753 13.60169657 3.34523751
6.51345798 11.60298250 0.70195469
6.47105820 5.79701421 4.79006469
0.75922477 11.60327502 2.09251679
0.72383382 5.78038275 3.40567485
2.63951012 16.63893883 5.64736153
6.49829079 7.78458374 6.11523802
6.50778384 9.70388726 10.17632987
0.75189410 7.78769481 7.51173883
0.75856690 9.75960034 8.80153132
6.51519115 13.59788802 10.28475156
0.75782634 13.69251278 8.91731140
6.51090724 11.74773211 6.10335886
6.47080180 5.77851595 10.21589324
0.75591684 11.75354802 7.51384050
0.72360592 5.79767117 8.83155931
2.66491199 7.76610676 0.68868620
2.66933360 9.74735259 4.81464815
4.58175768 7.76704054 2.09308965
4.58635332 9.69934450 3.44285651
2.72198944 13.64607719 4.69097128
4.63938971 13.59747469 3.33011433
2.67268805 11.59488419 0.71357310
2.64049490 5.79557188 4.78935691
4.59956925 11.59956777 2.08096427
4.55582054 5.77865398 3.40395812
2.66733951 7.78217117 6.11426039
2.67037088 9.70101654 10.17953293
4.58258070 7.78511559 7.51264710
4.58885915 9.75353168 8.80847258
2.66577264 13.58725785 10.29914604
4.57793280 13.64131941 8.94062246
2.67463256 11.73286488 6.11088838
2.63811007 5.77671779 10.21716640
4.59437145 11.73701381 7.50813490
4.55424547 5.79651959 8.83293022
4.62196321 16.65679861 8.03673894
2.77448704 15.02073141 5.61283413
0.85168391 14.93110123 2.30956218
2.55720582 4.50042370 5.86909328
0.63971781 4.47238760 2.34089931
2.76667175 14.90747036 0.50197690
0.84912880 15.10557899 8.04989299
2.55524414 4.46892297 0.44474056
0.64121625 4.50535699 7.74797614
6.45960762 15.08555407 5.61012850
4.70275519 14.91603720 2.28563319
6.38793893 4.50250045 5.87068755
4.47212746 4.46958373 2.34047287
6.60437063 14.92767282 0.47980603
4.53411274 15.03607098 8.05343797
6.38823381 4.47125349 0.44430143
4.47234386 4.50480868 7.74885819
0.08804580 15.02271394 1.65555218
7.14893902 4.41937910 6.52247288
1.39820141 4.38439804 1.68861341
2.00281617 15.02457263 1.15102560
0.10629930 15.73686162 8.03030064
7.14623004 4.38574945 1.09766196
1.40248439 4.42044913 7.09685427
7.19990139 15.72872431 5.60781594
3.92703537 15.01801669 1.64629792
3.31775378 4.41698729 6.52120330
5.23024039 4.38281237 1.68765063
5.83761931 15.02756492 1.13283905
3.31374820 4.38264522 1.09727897
5.23370695 4.42157513 7.09747958
3.50026583 18.35104744 6.94322321
3.58044431 17.31540872 6.87778112
6.17861676 17.01981625 7.81124222
3.00261217 17.22796849 4.21078768
4.30699194 17.24063944 9.48868740
1.06383331 16.97224985 5.80648036
3.26283587 20.09833566 7.20082651
4.44410703 20.16957345 6.09387377
--------------------------------------------------------------------------------------------------------
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 2358
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 : 1704
total energy-change (2. order) : 0.2088412E+04 (-0.1160643E+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 = 21735.85354082
-Hartree energ DENC = -35919.43724622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70372941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347140
eigenvalues EBANDS = -537.79862907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.41221922 eV
energy without entropy = 2088.40874782 energy(sigma->0) = 2088.41106209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229666E+04 (-0.2142215E+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 = 21735.85354082
-Hartree energ DENC = -35919.43724622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70372941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662201
eigenvalues EBANDS = -2767.46757670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25357779 eV
energy without entropy = -141.26019980 energy(sigma->0) = -141.25578512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204606E+03 (-0.3168907E+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 = 21735.85354082
-Hartree energ DENC = -35919.43724622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70372941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00110549
eigenvalues EBANDS = -3087.92047098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71419957 eV
energy without entropy = -461.71309408 energy(sigma->0) = -461.71383107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1354497E+02 (-0.1332801E+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 = 21735.85354082
-Hartree energ DENC = -35919.43724622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70372941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00396073
eigenvalues EBANDS = -3101.46258339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25916722 eV
energy without entropy = -475.25520649 energy(sigma->0) = -475.25784698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5372363E+00 (-0.5366878E+00)
number of electron 325.9999808 magnetization
augmentation part 12.3802626 magnetization
Broyden mixing:
rms(total) = 0.43534E+01 rms(broyden)= 0.43503E+01
rms(prec ) = 0.45632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -35919.43724622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70372941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00332747
eigenvalues EBANDS = -3102.00045300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.79640357 eV
energy without entropy = -475.79307610 energy(sigma->0) = -475.79529441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1671556E+02 (-0.2429548E+02)
number of electron 325.9999821 magnetization
augmentation part 7.8888576 magnetization
Broyden mixing:
rms(total) = 0.41173E+01 rms(broyden)= 0.41154E+01
rms(prec ) = 0.45115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36303.11482496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20069741
PAW double counting = 19960.39264983 -19292.09748290
entropy T*S EENTRO = 0.05053251
eigenvalues EBANDS = -2722.24782736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.08084045 eV
energy without entropy = -459.13137296 energy(sigma->0) = -459.09768462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.9284183E+01 (-0.4278269E+01)
number of electron 325.9999848 magnetization
augmentation part 9.3992531 magnetization
Broyden mixing:
rms(total) = 0.19778E+01 rms(broyden)= 0.19754E+01
rms(prec ) = 0.20745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
1.1537 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36344.83082486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56468104
PAW double counting = 23605.07391029 -22934.70733012
entropy T*S EENTRO = -0.02939856
eigenvalues EBANDS = -2671.60311031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.79665749 eV
energy without entropy = -449.76725893 energy(sigma->0) = -449.78685797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4404089E+01 (-0.8655848E+00)
number of electron 325.9999847 magnetization
augmentation part 9.4964229 magnetization
Broyden mixing:
rms(total) = 0.11142E+01 rms(broyden)= 0.11140E+01
rms(prec ) = 0.12083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
0.4281 0.9369 1.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36387.50214268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09266550
PAW double counting = 29049.04348260 -28379.40580502
entropy T*S EENTRO = -0.02090105
eigenvalues EBANDS = -2628.33528297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39256859 eV
energy without entropy = -445.37166755 energy(sigma->0) = -445.38560158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1032067E+01 (-0.2226544E+01)
number of electron 325.9999848 magnetization
augmentation part 8.8983394 magnetization
Broyden mixing:
rms(total) = 0.97675E+00 rms(broyden)= 0.96909E+00
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
1.9910 0.9644 0.4013 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36423.83622576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45521773
PAW double counting = 34687.94081416 -34019.36432585
entropy T*S EENTRO = 0.02876088
eigenvalues EBANDS = -2598.38429164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42463544 eV
energy without entropy = -446.45339633 energy(sigma->0) = -446.43422240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5146758E+00 (-0.1406986E+00)
number of electron 325.9999849 magnetization
augmentation part 8.8858251 magnetization
Broyden mixing:
rms(total) = 0.85692E+00 rms(broyden)= 0.85664E+00
rms(prec ) = 0.89854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
1.7716 0.9658 0.4385 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36424.28276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58314419
PAW double counting = 34809.91993816 -34141.15135175
entropy T*S EENTRO = 0.03026632
eigenvalues EBANDS = -2597.74460217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90995961 eV
energy without entropy = -445.94022593 energy(sigma->0) = -445.92004839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.9690697E+00 (-0.1051953E+00)
number of electron 325.9999849 magnetization
augmentation part 8.9637667 magnetization
Broyden mixing:
rms(total) = 0.56471E+00 rms(broyden)= 0.56454E+00
rms(prec ) = 0.60370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.9132 1.9132 1.1530 0.8680 0.4464 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36418.22834027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90845005
PAW double counting = 34035.34552571 -33365.90090477
entropy T*S EENTRO = 0.00331878
eigenvalues EBANDS = -2602.80435447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94088995 eV
energy without entropy = -444.94420872 energy(sigma->0) = -444.94199620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6668531E-02 (-0.6909453E+00)
number of electron 325.9999845 magnetization
augmentation part 9.7373315 magnetization
Broyden mixing:
rms(total) = 0.13927E+01 rms(broyden)= 0.13821E+01
rms(prec ) = 0.15183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.3450 1.1135 1.1135 0.8337 0.8337 0.4268 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36428.62359245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02637031
PAW double counting = 33972.15540962 -33302.22678266
entropy T*S EENTRO = 0.01145564
eigenvalues EBANDS = -2593.02583397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94755848 eV
energy without entropy = -444.95901411 energy(sigma->0) = -444.95137702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4833674E+00 (-0.5874393E+00)
number of electron 325.9999850 magnetization
augmentation part 9.0094771 magnetization
Broyden mixing:
rms(total) = 0.35817E+00 rms(broyden)= 0.32931E+00
rms(prec ) = 0.37067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
2.3709 1.1697 1.1697 0.7268 0.7268 0.6949 0.4425 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36428.30153471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01728468
PAW double counting = 34691.22562643 -34021.59283965
entropy T*S EENTRO = 0.00734186
eigenvalues EBANDS = -2593.55548467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46419104 eV
energy without entropy = -444.47153289 energy(sigma->0) = -444.46663832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4580316E-01 (-0.1339781E-01)
number of electron 325.9999850 magnetization
augmentation part 8.9948512 magnetization
Broyden mixing:
rms(total) = 0.31405E+00 rms(broyden)= 0.31282E+00
rms(prec ) = 0.35429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.3278 1.2567 1.1124 0.8736 0.8736 0.6812 0.6812 0.4215 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36431.46490368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94515767
PAW double counting = 34716.77795643 -34047.14364023
entropy T*S EENTRO = 0.01827107
eigenvalues EBANDS = -2590.37825048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50999420 eV
energy without entropy = -444.52826526 energy(sigma->0) = -444.51608455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9898490E-01 (-0.1596178E-02)
number of electron 325.9999850 magnetization
augmentation part 9.0732658 magnetization
Broyden mixing:
rms(total) = 0.15644E+00 rms(broyden)= 0.15604E+00
rms(prec ) = 0.17845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.3549 1.4250 1.4250 1.0525 1.0525 0.7772 0.7772 0.4302 0.5758 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36435.33320925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97406431
PAW double counting = 34738.34714775 -34068.69938122
entropy T*S EENTRO = -0.02312076
eigenvalues EBANDS = -2586.41192514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41100929 eV
energy without entropy = -444.38788853 energy(sigma->0) = -444.40330237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6542720E-02 (-0.1010764E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1209241 magnetization
Broyden mixing:
rms(total) = 0.67773E-01 rms(broyden)= 0.66545E-01
rms(prec ) = 0.76508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.5251 1.8534 1.8534 0.8667 0.8667 1.0919 0.9598 0.6916 0.6916 0.4297
0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36439.88108298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06294299
PAW double counting = 34798.98525758 -34129.35574784
entropy T*S EENTRO = -0.02826638
eigenvalues EBANDS = -2581.92298497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40446657 eV
energy without entropy = -444.37620020 energy(sigma->0) = -444.39504445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9493633E-02 (-0.5864298E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1525100 magnetization
Broyden mixing:
rms(total) = 0.31225E-01 rms(broyden)= 0.28852E-01
rms(prec ) = 0.30693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.4137 2.4137 1.5483 1.5483 0.9527 0.9527 0.8841 0.8841 0.6719 0.6719
0.4296 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36446.46590984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23172077
PAW double counting = 34902.24466646 -34232.64739123
entropy T*S EENTRO = -0.01969907
eigenvalues EBANDS = -2575.49276232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41396021 eV
energy without entropy = -444.39426113 energy(sigma->0) = -444.40739385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8048650E-02 (-0.4481244E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1569687 magnetization
Broyden mixing:
rms(total) = 0.32478E-01 rms(broyden)= 0.32276E-01
rms(prec ) = 0.35547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.3722 2.3722 1.4779 1.4779 1.0110 1.0110 0.9409 0.9409 0.6654 0.6654
0.4297 0.6151 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36448.37322864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24505886
PAW double counting = 34905.91972445 -34236.32655881
entropy T*S EENTRO = -0.01914253
eigenvalues EBANDS = -2573.60327722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42200886 eV
energy without entropy = -444.40286632 energy(sigma->0) = -444.41562801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1608690E-03 (-0.1736934E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1496400 magnetization
Broyden mixing:
rms(total) = 0.11075E-01 rms(broyden)= 0.10995E-01
rms(prec ) = 0.12339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
2.6098 1.7780 1.7780 1.6768 0.9502 0.9502 0.9732 0.9732 0.8488 0.8488
0.7075 0.7075 0.4296 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36449.26684556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27538236
PAW double counting = 34920.54603580 -34250.96442580
entropy T*S EENTRO = -0.02029972
eigenvalues EBANDS = -2572.72711009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42184799 eV
energy without entropy = -444.40154827 energy(sigma->0) = -444.41508142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6940927E-03 (-0.3033061E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1480583 magnetization
Broyden mixing:
rms(total) = 0.10383E-01 rms(broyden)= 0.10382E-01
rms(prec ) = 0.11772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.4755 1.5412 1.5412 1.9840 1.7286 1.7286 0.9464 0.9464 0.8720 0.8720
0.6957 0.6957 0.6506 0.4296 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36449.97977986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29892346
PAW double counting = 34929.76106988 -34260.18269754
entropy T*S EENTRO = -0.02027471
eigenvalues EBANDS = -2572.03519833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42254208 eV
energy without entropy = -444.40226737 energy(sigma->0) = -444.41578384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1337679E-02 (-0.5931453E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1477952 magnetization
Broyden mixing:
rms(total) = 0.10585E-01 rms(broyden)= 0.10584E-01
rms(prec ) = 0.11874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.6524 2.3620 2.0088 2.0088 1.2396 1.2396 0.9768 0.9768 1.0549 0.8743
0.8743 0.7037 0.7037 0.4296 0.6489 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36451.28029566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31588376
PAW double counting = 34923.00598127 -34253.42706123
entropy T*S EENTRO = -0.02019560
eigenvalues EBANDS = -2570.75360732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42387976 eV
energy without entropy = -444.40368416 energy(sigma->0) = -444.41714789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3357425E-03 (-0.2935278E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1481518 magnetization
Broyden mixing:
rms(total) = 0.91045E-02 rms(broyden)= 0.91031E-02
rms(prec ) = 0.10189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
2.7459 2.0846 1.9195 1.9195 1.3452 1.3452 0.9818 0.9818 1.1241 0.8967
0.8967 0.3054 0.4296 0.7171 0.7171 0.6258 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36451.50403202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31133656
PAW double counting = 34911.01214092 -34241.43234754
entropy T*S EENTRO = -0.02034240
eigenvalues EBANDS = -2570.52638605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42421550 eV
energy without entropy = -444.40387310 energy(sigma->0) = -444.41743470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3315601E-03 (-0.1696242E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1445738 magnetization
Broyden mixing:
rms(total) = 0.18630E-02 rms(broyden)= 0.16231E-02
rms(prec ) = 0.21523E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
3.1077 2.6016 1.9147 1.9147 1.3460 1.3460 1.0285 1.0285 0.8898 0.8898
0.9931 0.9931 0.3054 0.4296 0.8457 0.7151 0.7151 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36451.86077006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31820852
PAW double counting = 34913.41130517 -34243.83322784
entropy T*S EENTRO = -0.02101402
eigenvalues EBANDS = -2570.17446386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42454706 eV
energy without entropy = -444.40353304 energy(sigma->0) = -444.41754239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6229353E-03 (-0.6441386E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1460029 magnetization
Broyden mixing:
rms(total) = 0.33152E-02 rms(broyden)= 0.33084E-02
rms(prec ) = 0.37993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
3.2267 2.7974 1.8931 1.8931 1.9297 1.3743 1.3743 1.0179 1.0179 0.9097
0.9097 0.3054 0.4296 0.8805 0.8805 0.9074 0.6982 0.6982 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36452.47242794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31969055
PAW double counting = 34911.83854076 -34242.25864855
entropy T*S EENTRO = -0.02067846
eigenvalues EBANDS = -2569.56706139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42517000 eV
energy without entropy = -444.40449154 energy(sigma->0) = -444.41827718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4196481E-03 (-0.4636472E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1430907 magnetization
Broyden mixing:
rms(total) = 0.40481E-02 rms(broyden)= 0.39880E-02
rms(prec ) = 0.44647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
4.1775 2.4554 2.3083 1.9843 1.9843 1.3026 1.3026 0.9987 0.9987 0.9094
0.9094 1.0421 0.9345 0.9345 0.3054 0.4296 0.7105 0.7105 0.6792 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36452.91963931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32274579
PAW double counting = 34912.51944300 -34242.93921583
entropy T*S EENTRO = -0.02131255
eigenvalues EBANDS = -2569.12302577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42558965 eV
energy without entropy = -444.40427709 energy(sigma->0) = -444.41848546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1071775E-03 (-0.1943723E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1441639 magnetization
Broyden mixing:
rms(total) = 0.14176E-02 rms(broyden)= 0.14095E-02
rms(prec ) = 0.15564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
4.4832 2.6758 2.6758 1.9911 1.9911 1.4640 1.4640 1.0105 1.0105 1.0956
1.0956 0.8997 0.8997 0.9666 0.3054 0.4296 0.7628 0.7628 0.7250 0.7250
0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.15300786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32458690
PAW double counting = 34912.93077196 -34243.35093727
entropy T*S EENTRO = -0.02111721
eigenvalues EBANDS = -2568.89140838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42569682 eV
energy without entropy = -444.40457961 energy(sigma->0) = -444.41865775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7278826E-04 (-0.1470561E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1439514 magnetization
Broyden mixing:
rms(total) = 0.17893E-02 rms(broyden)= 0.17887E-02
rms(prec ) = 0.19573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
5.4747 2.8859 2.4866 2.0160 2.0160 1.4367 1.4367 1.2119 1.2119 0.9987
0.9987 0.8959 0.8959 1.0569 0.3054 0.4296 0.8387 0.8387 0.7221 0.7221
0.7435 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.26707503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32489283
PAW double counting = 34912.96231186 -34243.38300251
entropy T*S EENTRO = -0.02120473
eigenvalues EBANDS = -2568.77710706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42576961 eV
energy without entropy = -444.40456489 energy(sigma->0) = -444.41870137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2760391E-04 (-0.5175829E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1442558 magnetization
Broyden mixing:
rms(total) = 0.13736E-02 rms(broyden)= 0.13730E-02
rms(prec ) = 0.14884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
6.0548 2.7291 2.4204 1.8896 1.8896 1.4886 1.4886 1.6381 1.3733 0.9984
0.9984 1.0395 1.0395 0.9002 0.9002 0.3054 0.4296 0.8575 0.7227 0.7227
0.7730 0.7730 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.33196572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32427317
PAW double counting = 34912.53652272 -34242.95661054
entropy T*S EENTRO = -0.02115953
eigenvalues EBANDS = -2568.71227234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42579722 eV
energy without entropy = -444.40463768 energy(sigma->0) = -444.41874404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1555610E-04 (-0.2054831E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1446809 magnetization
Broyden mixing:
rms(total) = 0.55493E-03 rms(broyden)= 0.54780E-03
rms(prec ) = 0.58591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
6.6565 2.9221 2.4349 2.4349 1.9691 1.9691 1.4684 1.4684 1.0084 1.0084
1.1133 1.1133 0.9003 0.9003 0.3054 0.4296 1.0093 1.0093 0.7222 0.7222
0.8173 0.8173 0.7829 0.6248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.36140709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32384867
PAW double counting = 34912.10596192 -34242.52546426
entropy T*S EENTRO = -0.02107984
eigenvalues EBANDS = -2568.68308721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42581277 eV
energy without entropy = -444.40473293 energy(sigma->0) = -444.41878616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1812581E-04 (-0.3335476E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1448086 magnetization
Broyden mixing:
rms(total) = 0.24215E-03 rms(broyden)= 0.23549E-03
rms(prec ) = 0.25296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
6.8025 2.9299 2.9299 2.4216 1.9676 1.9676 1.3399 1.3399 1.2335 1.2335
1.0051 1.0051 1.0371 1.0371 0.9001 0.9001 0.3054 0.4296 0.9304 0.8512
0.7243 0.7243 0.7663 0.7663 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.38917923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32408262
PAW double counting = 34912.04559023 -34242.46497257
entropy T*S EENTRO = -0.02104173
eigenvalues EBANDS = -2568.65572525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42583090 eV
energy without entropy = -444.40478917 energy(sigma->0) = -444.41881699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6331949E-05 (-0.1198807E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1448086 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.85354082
-Hartree energ DENC = -36453.40376365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32420222
PAW double counting = 34912.15979142 -34242.57920566
entropy T*S EENTRO = -0.02100962
eigenvalues EBANDS = -2568.64126697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42583723 eV
energy without entropy = -444.40482761 energy(sigma->0) = -444.41883402
--------------------------------------------------------------------------------------------------------
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 -89.5732 2 -89.6224 3 -89.5730 4 -89.5872 5 -89.7105
6 -89.7352 7 -89.4492 8 -89.9189 9 -89.4540 10 -89.9110
11 -90.5528 12 -89.5490 13 -89.5892 14 -89.5510 15 -89.6261
16 -89.7142 17 -89.7179 18 -89.5608 19 -89.9108 20 -89.5659
21 -89.9198 22 -89.5708 23 -89.6297 24 -89.5716 25 -89.5861
26 -89.8639 27 -89.6885 28 -89.4302 29 -89.9195 30 -89.4345
31 -89.9107 32 -89.5517 33 -89.5869 34 -89.5522 35 -89.6324
36 -89.6756 37 -89.8515 38 -89.5902 39 -89.9103 40 -89.5913
41 -89.9186 42 -90.5349 43 -76.5695 44 -76.5849 45 -76.7118
46 -76.7170 47 -76.5146 48 -76.3137 49 -76.7168 50 -76.7138
51 -76.2960 52 -76.5285 53 -76.7111 54 -76.7158 55 -76.5519
56 -76.5577 57 -76.7160 58 -76.7110 59 -39.8047 60 -40.0206
61 -40.0519 62 -39.7454 63 -40.2536 64 -40.0498 65 -40.0230
66 -40.1603 67 -39.7168 68 -40.0232 69 -40.0516 70 -39.7168
71 -40.0522 72 -40.0197 73 -38.6529 74 -68.4535 75 -80.9155
76 -80.6071 77 -80.6181 78 -80.9848 79 -80.0369 80 -79.7866
E-fermi : -0.5282 XC(G=0): -5.5681 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2712 2.00000
2 -25.2255 2.00000
3 -24.6539 2.00000
4 -24.6392 2.00000
5 -24.2449 2.00000
6 -21.4528 2.00000
7 -21.4094 2.00000
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17 -20.6159 2.00000
18 -20.5947 2.00000
19 -20.5418 2.00000
20 -20.4807 2.00000
21 -20.4195 2.00000
22 -20.2085 2.00000
23 -16.4831 2.00000
24 -12.1024 2.00000
25 -11.4343 2.00000
26 -11.1140 2.00000
27 -11.0265 2.00000
28 -10.7318 2.00000
29 -10.7146 2.00000
30 -10.4771 2.00000
31 -10.4136 2.00000
32 -10.2152 2.00000
33 -10.1863 2.00000
34 -10.0784 2.00000
35 -10.0618 2.00000
36 -9.9726 2.00000
37 -9.9697 2.00000
38 -9.8297 2.00000
39 -9.7976 2.00000
40 -9.7808 2.00000
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42 -9.4644 2.00000
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44 -9.3700 2.00000
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48 -8.8976 2.00000
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50 -8.6793 2.00000
51 -8.6153 2.00000
52 -8.4840 2.00000
53 -8.4311 2.00000
54 -8.2357 2.00000
55 -8.1406 2.00000
56 -8.0385 2.00000
57 -7.9151 2.00000
58 -7.7589 2.00000
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60 -7.5473 2.00000
61 -7.4640 2.00000
62 -7.4340 2.00000
63 -7.3667 2.00000
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65 -7.1285 2.00000
66 -7.0556 2.00000
67 -6.9863 2.00000
68 -6.8922 2.00000
69 -6.8709 2.00000
70 -6.7816 2.00000
71 -6.7226 2.00000
72 -6.6594 2.00000
73 -6.6404 2.00000
74 -6.5803 2.00000
75 -6.5728 2.00000
76 -6.5133 2.00000
77 -6.4377 2.00000
78 -6.3358 2.00000
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80 -6.0918 2.00000
81 -6.0305 2.00000
82 -5.9309 2.00000
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84 -5.7795 2.00000
85 -5.6118 2.00000
86 -5.5784 2.00000
87 -5.5184 2.00000
88 -5.4874 2.00000
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91 -5.3118 2.00000
92 -5.2298 2.00000
93 -5.2034 2.00000
94 -5.1561 2.00000
95 -5.0613 2.00000
96 -4.9264 2.00000
97 -4.9089 2.00000
98 -4.8289 2.00000
99 -4.7636 2.00000
100 -4.7400 2.00000
101 -4.7390 2.00000
102 -4.7309 2.00000
103 -4.5781 2.00000
104 -4.5545 2.00000
105 -4.5006 2.00000
106 -4.4491 2.00000
107 -4.4348 2.00000
108 -4.4112 2.00000
109 -4.4047 2.00000
110 -4.3714 2.00000
111 -4.3579 2.00000
112 -4.3254 2.00000
113 -4.3026 2.00000
114 -4.2684 2.00000
115 -4.2305 2.00000
116 -4.1816 2.00000
117 -4.1533 2.00000
118 -4.1431 2.00000
119 -4.0846 2.00000
120 -3.9652 2.00000
121 -3.9284 2.00000
122 -3.9074 2.00000
123 -3.8380 2.00000
124 -3.8352 2.00000
125 -3.7533 2.00000
126 -3.5290 2.00000
127 -3.4805 2.00000
128 -3.4614 2.00000
129 -3.4526 2.00000
130 -3.3674 2.00000
131 -3.3026 2.00000
132 -3.2710 2.00000
133 -3.2227 2.00000
134 -3.2032 2.00000
135 -3.1887 2.00000
136 -2.9378 2.00000
137 -2.8976 2.00000
138 -2.5390 2.00000
139 -2.4150 2.00000
140 -2.3860 2.00000
141 -2.3304 2.00000
142 -2.3017 2.00000
143 -2.2073 2.00000
144 -2.1871 2.00000
145 -2.0805 2.00000
146 -2.0720 2.00000
147 -2.0565 2.00000
148 -2.0345 2.00000
149 -1.9905 2.00000
150 -1.9835 2.00000
151 -1.9588 2.00000
152 -1.9037 2.00000
153 -1.8510 2.00000
154 -1.8288 2.00000
155 -1.7030 2.00000
156 -1.6847 2.00000
157 -1.5397 2.00000
158 -1.5278 2.00000
159 -1.4053 2.00000
160 -1.1892 2.00003
161 -0.9996 2.00428
162 -0.7323 2.05427
163 -0.4527 0.40908
164 -0.4172 0.20239
165 0.5614 -0.00000
166 0.8892 -0.00000
167 0.8944 -0.00000
168 0.9560 -0.00000
169 0.9617 -0.00000
170 0.9665 -0.00000
171 1.1347 -0.00000
172 1.1655 -0.00000
173 1.1919 -0.00000
174 1.2529 -0.00000
175 1.3004 -0.00000
176 1.4672 -0.00000
177 1.4821 -0.00000
178 1.6298 -0.00000
179 1.7796 -0.00000
180 1.8182 -0.00000
181 1.9496 -0.00000
182 1.9530 -0.00000
183 2.3234 -0.00000
184 2.3301 -0.00000
185 2.4037 -0.00000
186 2.4809 -0.00000
187 2.4859 -0.00000
188 2.5220 -0.00000
189 2.6501 -0.00000
190 2.6996 -0.00000
191 2.7091 -0.00000
192 2.7373 -0.00000
193 2.7730 -0.00000
194 2.7819 -0.00000
195 2.7939 -0.00000
196 3.0665 -0.00000
197 3.0750 -0.00000
198 3.1497 -0.00000
199 3.2357 -0.00000
200 3.4179 -0.00000
201 3.4298 -0.00000
202 3.4354 -0.00000
203 3.4591 -0.00000
204 3.4621 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2683 2.00000
2 -25.2271 2.00000
3 -24.6534 2.00000
4 -24.6387 2.00000
5 -24.2442 2.00000
6 -21.2951 2.00000
7 -21.2940 2.00000
8 -21.2620 2.00000
9 -21.2609 2.00000
10 -21.1858 2.00000
11 -21.1637 2.00000
12 -20.9447 2.00000
13 -20.7043 2.00000
14 -20.6390 2.00000
15 -20.6012 2.00000
16 -20.5999 2.00000
17 -20.5850 2.00000
18 -20.5609 2.00000
19 -20.5595 2.00000
20 -20.5398 2.00000
21 -20.3832 2.00000
22 -20.3473 2.00000
23 -16.4826 2.00000
24 -11.5782 2.00000
25 -11.5668 2.00000
26 -10.9866 2.00000
27 -10.9368 2.00000
28 -10.7778 2.00000
29 -10.6818 2.00000
30 -10.5762 2.00000
31 -10.5597 2.00000
32 -10.5344 2.00000
33 -10.3977 2.00000
34 -10.3327 2.00000
35 -10.2565 2.00000
36 -10.1216 2.00000
37 -10.0556 2.00000
38 -10.0233 2.00000
39 -9.9864 2.00000
40 -9.5942 2.00000
41 -9.5646 2.00000
42 -9.4233 2.00000
43 -9.3661 2.00000
44 -9.2944 2.00000
45 -9.2340 2.00000
46 -9.1322 2.00000
47 -9.1296 2.00000
48 -9.0944 2.00000
49 -9.0539 2.00000
50 -8.5825 2.00000
51 -8.4552 2.00000
52 -8.3991 2.00000
53 -8.1975 2.00000
54 -8.1947 2.00000
55 -8.1113 2.00000
56 -8.0426 2.00000
57 -7.9886 2.00000
58 -7.8151 2.00000
59 -7.6054 2.00000
60 -7.3560 2.00000
61 -7.3225 2.00000
62 -7.2671 2.00000
63 -7.2618 2.00000
64 -7.1737 2.00000
65 -7.1467 2.00000
66 -7.1236 2.00000
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68 -6.9031 2.00000
69 -6.8887 2.00000
70 -6.6395 2.00000
71 -6.6140 2.00000
72 -6.5090 2.00000
73 -6.4164 2.00000
74 -6.3936 2.00000
75 -6.2895 2.00000
76 -6.1454 2.00000
77 -5.9649 2.00000
78 -5.8417 2.00000
79 -5.8094 2.00000
80 -5.7983 2.00000
81 -5.7478 2.00000
82 -5.7253 2.00000
83 -5.6469 2.00000
84 -5.6339 2.00000
85 -5.6002 2.00000
86 -5.5068 2.00000
87 -5.4346 2.00000
88 -5.4106 2.00000
89 -5.2540 2.00000
90 -5.2075 2.00000
91 -5.1938 2.00000
92 -5.1771 2.00000
93 -5.1130 2.00000
94 -5.1038 2.00000
95 -5.0957 2.00000
96 -4.9667 2.00000
97 -4.9490 2.00000
98 -4.9327 2.00000
99 -4.8924 2.00000
100 -4.8444 2.00000
101 -4.7761 2.00000
102 -4.7501 2.00000
103 -4.7258 2.00000
104 -4.6890 2.00000
105 -4.6585 2.00000
106 -4.6298 2.00000
107 -4.5673 2.00000
108 -4.5078 2.00000
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110 -4.3751 2.00000
111 -4.3585 2.00000
112 -4.3508 2.00000
113 -4.3154 2.00000
114 -4.3001 2.00000
115 -4.2497 2.00000
116 -4.2324 2.00000
117 -4.2039 2.00000
118 -4.1075 2.00000
119 -4.0820 2.00000
120 -4.0383 2.00000
121 -3.9771 2.00000
122 -3.9550 2.00000
123 -3.8509 2.00000
124 -3.8060 2.00000
125 -3.7245 2.00000
126 -3.6949 2.00000
127 -3.6464 2.00000
128 -3.6388 2.00000
129 -3.5758 2.00000
130 -3.5625 2.00000
131 -3.4413 2.00000
132 -3.3962 2.00000
133 -3.2276 2.00000
134 -3.1925 2.00000
135 -3.1065 2.00000
136 -3.0824 2.00000
137 -3.0065 2.00000
138 -3.0031 2.00000
139 -2.8480 2.00000
140 -2.8325 2.00000
141 -2.8230 2.00000
142 -2.7774 2.00000
143 -2.6636 2.00000
144 -2.6172 2.00000
145 -2.5354 2.00000
146 -2.4605 2.00000
147 -2.3933 2.00000
148 -2.3292 2.00000
149 -2.1714 2.00000
150 -2.0717 2.00000
151 -2.0683 2.00000
152 -1.9722 2.00000
153 -1.9582 2.00000
154 -1.9254 2.00000
155 -1.9122 2.00000
156 -1.7829 2.00000
157 -1.7732 2.00000
158 -1.6915 2.00000
159 -1.6646 2.00000
160 -1.6100 2.00000
161 -1.5944 2.00000
162 -1.4563 2.00000
163 -1.4441 2.00000
164 -0.4515 0.40070
165 0.6288 -0.00000
166 0.6353 -0.00000
167 1.1028 -0.00000
168 1.1044 -0.00000
169 1.8062 -0.00000
170 1.8170 -0.00000
171 1.8628 -0.00000
172 1.8701 -0.00000
173 1.8917 -0.00000
174 1.8979 -0.00000
175 2.0492 -0.00000
176 2.0551 -0.00000
177 2.2471 -0.00000
178 2.2590 -0.00000
179 2.4405 -0.00000
180 2.4517 -0.00000
181 2.5167 -0.00000
182 2.5218 -0.00000
183 2.6196 -0.00000
184 2.6315 -0.00000
185 2.6401 -0.00000
186 2.6547 -0.00000
187 2.6578 -0.00000
188 2.6704 -0.00000
189 2.8610 -0.00000
190 2.8632 -0.00000
191 2.8940 -0.00000
192 2.9050 -0.00000
193 3.0695 -0.00000
194 3.0913 -0.00000
195 3.5943 -0.00000
196 3.6001 -0.00000
197 3.6673 -0.00000
198 3.6782 -0.00000
199 3.7468 -0.00000
200 3.7512 -0.00000
201 3.7638 -0.00000
202 3.7703 -0.00000
203 3.8780 -0.00000
204 3.8882 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2706 2.00000
2 -25.2249 2.00000
3 -24.6536 2.00000
4 -24.6390 2.00000
5 -24.2447 2.00000
6 -21.4363 2.00000
7 -21.4268 2.00000
8 -21.3464 2.00000
9 -20.9443 2.00000
10 -20.9205 2.00000
11 -20.9204 2.00000
12 -20.9171 2.00000
13 -20.9162 2.00000
14 -20.7803 2.00000
15 -20.7488 2.00000
16 -20.7184 2.00000
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18 -20.5929 2.00000
19 -20.5368 2.00000
20 -20.4588 2.00000
21 -20.4396 2.00000
22 -20.2098 2.00000
23 -16.4830 2.00000
24 -11.8532 2.00000
25 -11.8232 2.00000
26 -11.2219 2.00000
27 -11.1924 2.00000
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33 -10.0730 2.00000
34 -10.0126 2.00000
35 -9.9664 2.00000
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72 -6.5907 2.00000
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74 -6.5711 2.00000
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80 -6.1352 2.00000
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84 -5.8372 2.00000
85 -5.8100 2.00000
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90 -5.2743 2.00000
91 -5.2015 2.00000
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93 -5.1625 2.00000
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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 27745.38787-33141.69220 27132.09236 56.08617 -58.54978 -160.95133
Hartree 32157.54162-26875.16864 31170.86724 50.38779 -57.35332 -100.44081
E(xc) -1327.83318 -1329.48652 -1327.31020 0.03771 0.03644 -0.21251
Local -64145.38283 55737.78564-62536.09447 -116.14942 116.25947 235.85731
n-local 898.53568 907.17830 907.85670 -1.42280 0.03347 -0.22085
augment -27.47870 -17.21199 -25.02949 0.36864 0.24073 5.51683
Kinetic 4551.65404 4555.72103 4513.05365 10.31524 -1.01124 18.89230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.0188337 -18.3177329 -20.0075639 -0.3766728 -0.3442161 -1.5590633
in kB -2.2996183 -13.9536648 -15.2409057 -0.2869332 -0.2622091 -1.1876277
external PRESSURE = -10.4980629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.463E+02 -.441E+03 -.200E+02 0.687E+02 0.462E+03 0.263E+02 -.223E+02 -.211E+02 -.626E+01 -.159E-04 -.483E-02 0.908E-04
0.258E+02 0.616E+03 0.505E+02 -.494E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 -.685E-04 0.330E-02 0.281E-04
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 -.677E-04 0.273E-02 -.336E-03
-.473E+02 -.452E+03 0.699E+01 0.698E+02 0.473E+03 -.135E+02 -.225E+02 -.210E+02 0.648E+01 0.981E-05 -.484E-02 -.232E-03
0.756E+01 -.203E+03 -.125E+02 -.104E+02 0.197E+03 -.453E+01 0.284E+01 0.650E+01 0.171E+02 0.314E-04 -.548E-02 0.420E-03
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.238E+02 0.209E+02 0.650E+01 -.618E-04 0.262E-02 0.113E-03
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 -.631E-04 0.315E-02 0.193E-03
0.403E+02 -.854E+02 0.316E+02 -.454E+02 0.863E+02 -.361E+02 0.513E+01 -.861E+00 0.453E+01 0.519E-04 -.803E-03 0.323E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.810E+00 -.466E+01 0.848E-05 0.547E-03 0.236E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.171E-04 0.439E-03 -.473E-04
0.421E+02 -.854E+02 -.289E+02 -.473E+02 0.864E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 0.908E-04 -.792E-03 -.645E-04
0.447E+02 -.117E+03 -.170E+02 -.509E+02 0.123E+03 0.167E+02 0.613E+01 -.552E+01 0.313E+00 0.277E-04 -.920E-03 0.639E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.833E+00 -.471E+01 0.232E-04 0.432E-03 0.104E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 0.211E-04 0.541E-03 0.809E-05
-.418E+02 -.116E+03 0.183E+02 0.476E+02 0.121E+03 -.181E+02 -.594E+01 -.547E+01 -.137E+00 -.363E-04 -.950E-03 -.436E-04
0.383E+02 -.821E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.934E+00 0.440E+01 0.972E-06 -.777E-03 -.889E-05
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.813E+00 -.467E+01 -.439E-06 0.548E-03 0.164E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.843E+00 0.471E+01 0.170E-04 0.439E-03 -.485E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.374E+02 0.506E+01 -.909E+00 -.443E+01 0.212E-04 -.788E-03 -.458E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.237E-04 0.432E-03 0.825E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.675E-05 0.541E-03 0.321E-04
0.102E+02 -.141E+03 -.836E+01 -.107E+02 0.148E+03 0.879E+01 0.508E+00 -.672E+01 -.420E+00 -.101E-03 -.203E-02 0.118E-03
0.957E+01 -.489E+03 -.908E+01 -.931E+01 0.485E+03 0.895E+01 -.271E+00 0.318E+01 0.164E+00 -.126E-03 -.630E-02 0.221E-03
-.206E+03 -.747E+03 -.499E+02 0.247E+03 0.761E+03 0.428E+02 -.410E+02 -.131E+02 0.706E+01 0.285E-03 -.642E-02 0.107E-02
-.548E+02 -.773E+03 0.322E+03 0.662E+02 0.791E+03 -.365E+03 -.113E+02 -.187E+02 0.428E+02 -.370E-03 -.606E-02 -.157E-02
0.507E+02 -.780E+03 -.323E+03 -.605E+02 0.798E+03 0.366E+03 0.979E+01 -.182E+02 -.432E+02 0.348E-03 -.558E-02 0.158E-02
0.202E+03 -.745E+03 0.575E+02 -.243E+03 0.757E+03 -.524E+02 0.409E+02 -.124E+02 -.509E+01 -.152E-03 -.660E-02 -.649E-03
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.555E+01 -.115E+02 -.934E-02 -.672E-03 0.982E-02
-.206E+03 -.675E+03 0.211E+03 0.218E+03 0.678E+03 -.222E+03 -.124E+02 -.284E+01 0.116E+02 0.104E-01 0.708E-03 -.102E-01
-----------------------------------------------------------------------------------------------
-.742E+02 -.514E+00 0.435E+00 -.171E-12 0.227E-11 -.199E-12 0.742E+02 0.552E+00 -.438E+00 0.945E-03 -.711E-01 0.537E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49835 7.76887 0.68753 0.001439 -0.004739 0.001533
6.49798 9.75281 4.82002 0.000738 -0.001938 0.006632
0.74933 7.76906 2.09508 -0.000713 -0.004075 -0.004327
0.74951 9.70010 3.44798 0.001867 -0.008914 -0.001675
6.54004 13.69242 4.71478 -0.005096 -0.007853 -0.006414
0.78896 13.60170 3.34524 -0.003158 0.004989 -0.000528
6.51346 11.60298 0.70195 -0.004326 -0.000085 0.001277
6.47106 5.79701 4.79006 0.002439 0.000063 0.002652
0.75922 11.60328 2.09252 0.008805 0.001156 0.005189
0.72383 5.78038 3.40567 0.002168 0.000550 -0.004631
2.63951 16.63894 5.64736 0.017032 0.012393 0.108172
6.49829 7.78458 6.11524 0.000781 -0.002099 -0.001268
6.50778 9.70389 10.17633 -0.001655 -0.013265 0.001375
0.75189 7.78769 7.51174 0.000381 -0.002172 -0.001183
0.75857 9.75960 8.80153 0.004706 0.001337 -0.003535
6.51519 13.59789 10.28475 0.001145 -0.000228 0.001357
0.75783 13.69251 8.91731 0.000080 0.042399 -0.028105
6.51091 11.74773 6.10336 0.003672 0.002657 0.008200
6.47080 5.77852 10.21589 0.002081 0.002423 0.003503
0.75592 11.75355 7.51384 0.003745 0.007805 -0.002122
0.72361 5.79767 8.83156 0.002284 -0.001468 -0.001363
2.66491 7.76611 0.68869 0.001488 0.000459 0.003762
2.66933 9.74735 4.81465 -0.000205 0.008352 0.010569
4.58176 7.76704 2.09309 0.004090 -0.004810 -0.006387
4.58635 9.69934 3.44286 -0.001210 -0.008704 -0.002942
2.72199 13.64608 4.69097 -0.000864 0.013193 0.015997
4.63939 13.59747 3.33011 -0.000484 -0.001219 -0.003897
2.67269 11.59488 0.71357 0.002478 0.002548 -0.011562
2.64049 5.79557 4.78936 0.002894 -0.003360 0.002664
4.59957 11.59957 2.08096 -0.008522 0.008991 0.015948
4.55582 5.77865 3.40396 0.003097 0.003824 -0.002095
2.66734 7.78217 6.11426 0.002796 -0.000075 -0.000502
2.67037 9.70102 10.17953 0.003326 -0.005273 0.004313
4.58258 7.78512 7.51265 0.002055 0.000886 0.002945
4.58886 9.75353 8.80847 -0.002677 0.001434 -0.006603
2.66577 13.58726 10.29915 -0.009223 0.009741 0.006960
4.57793 13.64132 8.94062 -0.008778 0.006651 -0.005372
2.67463 11.73286 6.11089 -0.001326 0.003869 0.007968
2.63811 5.77672 10.21717 0.000908 0.000311 0.003869
4.59437 11.73701 7.50813 -0.002991 0.003129 -0.005034
4.55425 5.79652 8.83293 0.003826 -0.001404 -0.002025
4.62196 16.65680 8.03674 -0.068895 0.037435 -0.100280
2.77449 15.02073 5.61283 0.001541 -0.079217 -0.017559
0.85168 14.93110 2.30956 0.007231 -0.002809 0.006921
2.55721 4.50042 5.86909 -0.000605 -0.002687 -0.001890
0.63972 4.47239 2.34090 -0.000468 0.001597 0.002398
2.76667 14.90747 0.50198 0.005235 -0.005972 -0.005031
0.84913 15.10558 8.04989 0.115220 -0.143515 0.032037
2.55524 4.46892 0.44474 -0.000589 -0.000544 -0.003045
0.64122 4.50536 7.74798 -0.000648 0.001820 0.002411
6.45961 15.08555 5.61013 0.041307 0.042159 -0.005233
4.70276 14.91604 2.28563 0.005762 -0.002547 0.006876
6.38794 4.50250 5.87069 -0.000442 0.000697 -0.002247
4.47213 4.46958 2.34047 -0.000520 0.002195 0.002203
6.60437 14.92767 0.47981 -0.005036 -0.005598 -0.004250
4.53411 15.03607 8.05344 -0.011871 -0.075874 0.010711
6.38823 4.47125 0.44430 0.000622 0.004304 -0.004047
4.47234 4.50481 7.74886 -0.000599 -0.001713 0.002856
0.08805 15.02271 1.65555 -0.006378 -0.000149 0.001927
7.14894 4.41938 6.52247 0.003533 0.000458 0.000879
1.39820 4.38440 1.68861 0.003335 0.002369 -0.000252
2.00282 15.02457 1.15103 -0.001558 -0.006800 -0.002448
0.10630 15.73686 8.03030 -0.135093 0.088477 0.002986
7.14623 4.38575 1.09766 0.002277 0.002258 -0.000812
1.40248 4.42045 7.09685 0.003465 0.001881 -0.000519
7.19990 15.72872 5.60782 -0.049451 -0.036581 -0.003209
3.92704 15.01802 1.64630 -0.003720 0.002053 -0.000194
3.31775 4.41699 6.52120 0.003512 0.001367 0.001382
5.23024 4.38281 1.68765 0.002969 0.002609 -0.000389
5.83762 15.02756 1.13284 0.001947 0.005240 0.001711
3.31375 4.38265 1.09728 0.003109 0.001611 -0.000162
5.23371 4.42158 7.09748 0.002777 0.000225 -0.000377
3.50027 18.35105 6.94322 -0.011534 0.036142 0.005663
3.58044 17.31541 6.87778 -0.013262 -0.041772 0.033303
6.17862 17.01982 7.81124 0.015158 0.015675 0.006895
3.00261 17.22797 4.21079 0.009947 0.029022 -0.063548
4.30699 17.24064 9.48869 -0.001903 0.004661 0.025524
1.06383 16.97225 5.80648 0.027926 0.005596 -0.020174
3.26284 20.09834 7.20083 0.004045 -0.000660 -0.006776
4.44411 20.16957 6.09387 0.022555 0.049106 -0.017553
-----------------------------------------------------------------------------------
total drift: -0.026456 -0.033795 -0.002060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4258372302 eV
energy without entropy= -444.4048276067 energy(sigma->0) = -444.41883402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.061 1.709
3 0.724 0.926 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.070
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.942 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
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 2.978 0.005 4.218
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 0.143
63 0.148 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 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
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): 801.037
User time (sec): 798.782
System time (sec): 2.256
Elapsed time (sec): 801.270
Maximum memory used (kb): 1602068.
Average memory used (kb): N/A
Minor page faults: 174664
Major page faults: 0
Voluntary context switches: 9887