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 2025.08.08 13:54:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_BPDAPDA2
PREC = Accurate
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 346
ICHARG = 2
LOPTICS = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 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 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
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Optical_BPDAPDA2
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 0.892 0.109 0.414- 4 1.38 2 1.39 7 1.46
2 0.957 0.115 0.527- 1 1.39 3 1.40 8 1.51
3 0.078 0.063 0.535- 45 1.09 2 1.40 6 1.43
4 0.937 0.048 0.310- 46 1.09 1 1.38 5 1.38
5 0.053 0.991 0.320- 47 1.09 4 1.38 6 1.42
6 0.128 0.999 0.429- 5 1.42 3 1.43 9 1.50
7 0.769 0.169 0.426- 72 1.22 67 1.43 1 1.46
8 0.871 0.178 0.619- 71 1.22 67 1.44 2 1.51
9 0.251 0.933 0.425- 10 1.42 12 1.42 6 1.50
10 0.325 0.903 0.532- 48 1.09 11 1.40 9 1.42
11 0.430 0.829 0.516- 14 1.39 10 1.40 16 1.49
12 0.293 0.888 0.307- 49 1.09 13 1.39 9 1.42
13 0.397 0.812 0.292- 50 1.09 14 1.38 12 1.39
14 0.466 0.784 0.398- 13 1.38 11 1.39 15 1.47
15 0.582 0.711 0.409- 74 1.22 68 1.43 14 1.47
16 0.519 0.773 0.609- 73 1.22 68 1.44 11 1.49
17 0.713 0.634 0.590- 18 1.41 20 1.41 68 1.43
18 0.722 0.614 0.720- 52 1.09 19 1.39 17 1.41
19 0.818 0.539 0.768- 51 1.09 22 1.39 18 1.39
20 0.803 0.578 0.511- 53 1.09 21 1.39 17 1.41
21 0.898 0.504 0.561- 54 1.09 20 1.39 22 1.39
22 0.906 0.483 0.689- 65 1.09 19 1.39 21 1.39
23 0.714 0.914 0.046- 26 1.39 24 1.40 29 1.49
24 0.717 0.937 0.917- 25 1.38 23 1.40 30 1.49
25 0.813 0.895 0.842- 55 1.09 24 1.38 28 1.41
26 0.808 0.843 0.101- 56 1.09 23 1.39 27 1.40
27 0.906 0.800 0.026- 57 1.09 26 1.40 28 1.41
28 0.912 0.826 0.897- 27 1.41 25 1.41 31 1.48
29 0.601 0.975 0.098- 76 1.22 69 1.41 23 1.49
30 0.602 0.008 0.881- 75 1.22 69 1.40 24 1.49
31 0.013 0.773 0.817- 34 1.41 32 1.42 28 1.48
32 0.110 0.698 0.866- 58 1.09 33 1.39 31 1.42
33 0.190 0.638 0.783- 36 1.39 32 1.39 38 1.49
34 0.006 0.790 0.686- 59 1.09 35 1.39 31 1.41
35 0.085 0.728 0.603- 60 1.09 36 1.38 34 1.39
36 0.175 0.651 0.655- 35 1.38 33 1.39 37 1.47
37 0.262 0.567 0.589- 78 1.23 70 1.43 36 1.47
38 0.295 0.549 0.805- 77 1.22 70 1.43 33 1.49
39 0.439 0.427 0.658- 42 1.40 40 1.41 70 1.43
40 0.517 0.375 0.752- 62 1.09 41 1.40 39 1.41
41 0.622 0.304 0.720- 61 1.09 40 1.40 44 1.40
42 0.469 0.401 0.533- 63 1.08 43 1.38 39 1.40
43 0.574 0.333 0.502- 64 1.08 42 1.38 44 1.40
44 0.653 0.282 0.594- 43 1.40 41 1.40 67 1.43
45 0.131 0.070 0.622- 3 1.09
46 0.881 0.044 0.224- 4 1.09
47 0.083 0.936 0.240- 5 1.09
48 0.299 0.935 0.625- 10 1.09
49 0.244 0.914 0.222- 12 1.09
50 0.424 0.775 0.201- 13 1.09
51 0.822 0.523 0.868- 19 1.09
52 0.653 0.654 0.783- 18 1.09
53 0.797 0.591 0.410- 20 1.09
54 0.966 0.462 0.498- 21 1.09
55 0.809 0.915 0.743- 25 1.09
56 0.804 0.820 0.201- 26 1.09
57 0.979 0.743 0.070- 27 1.09
58 0.122 0.683 0.967- 32 1.09
59 0.933 0.849 0.646- 34 1.09
60 0.074 0.738 0.503- 35 1.09
61 0.682 0.268 0.794- 41 1.09
62 0.497 0.393 0.850- 40 1.09
63 0.411 0.438 0.458- 42 1.08
64 0.593 0.318 0.404- 43 1.08
65 0.978 0.423 0.728- 22 1.09
66 0.458 0.077 0.001- 69 1.02
67 0.759 0.212 0.552- 7 1.43 44 1.43 8 1.44
68 0.612 0.705 0.539- 15 1.43 17 1.43 16 1.44
69 0.538 0.026 0.994- 66 1.02 30 1.40 29 1.41
70 0.336 0.508 0.684- 39 1.43 37 1.43 38 1.43
71 0.889 0.195 0.731- 8 1.22
72 0.693 0.178 0.341- 7 1.22
73 0.511 0.780 0.723- 16 1.22
74 0.642 0.666 0.322- 15 1.22
75 0.568 0.044 0.778- 30 1.22
76 0.566 0.983 0.207- 29 1.22
77 0.337 0.515 0.905- 38 1.22
78 0.267 0.552 0.476- 37 1.23
LATTYP: Found a simple cubic cell.
ALAT = 10.6852011300
Lattice vectors:
A1 = ( 10.6852011300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.6852011300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.6852011300)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1219.9671
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
10.685201130 10.685201130 10.685201130 0.093587382 0.093587382 0.093587382
position of ions in fractional coordinates (direct lattice)
0.891676680 0.108515680 0.414384760
0.957178310 0.114563680 0.526581150
0.077620670 0.062755970 0.535084450
0.937042530 0.048178630 0.309749940
0.052799390 0.991005130 0.320161510
0.127992390 0.999006680 0.429135380
0.769374830 0.168718360 0.425827110
0.870558360 0.177784340 0.619125810
0.251377950 0.932814190 0.424905010
0.324500290 0.903202850 0.531575690
0.430493460 0.828608470 0.515548100
0.293262770 0.888044390 0.307203470
0.397247920 0.811750050 0.292492140
0.465828530 0.784260630 0.398371410
0.581868430 0.710894650 0.408818640
0.518503970 0.773226060 0.608760630
0.712790640 0.633628590 0.590155570
0.722426100 0.613688900 0.720003650
0.818272900 0.539168100 0.767765380
0.802897920 0.578441900 0.510773600
0.897560970 0.504008760 0.560798070
0.905862950 0.483286160 0.689306010
0.714100230 0.914038610 0.045552890
0.717018890 0.937283180 0.917011320
0.813497210 0.895046900 0.842497050
0.807849190 0.843308510 0.101461260
0.906032190 0.800451860 0.026262250
0.912211050 0.825618310 0.896724490
0.600720870 0.975246650 0.098109330
0.602040900 0.008033600 0.881319290
0.012547160 0.773063910 0.816771910
0.110124990 0.697921190 0.866255790
0.189765870 0.637935030 0.782937130
0.005699310 0.790135590 0.686054100
0.084713720 0.728424680 0.603391940
0.174714420 0.650540070 0.654615040
0.261962820 0.567193350 0.589404550
0.294594030 0.548522550 0.804910590
0.439316300 0.426786530 0.658452700
0.517184420 0.375425030 0.751638980
0.622265700 0.303980850 0.719569290
0.469017800 0.401476870 0.533233690
0.573774060 0.332615320 0.502125830
0.652918150 0.281834320 0.593713000
0.131115930 0.070404080 0.621947910
0.881303350 0.043566510 0.224387880
0.083391730 0.935787820 0.240428340
0.298598180 0.935090580 0.625154220
0.243682420 0.913988150 0.222264420
0.424441670 0.775031640 0.201238360
0.822433630 0.522532090 0.868388420
0.653490880 0.654028770 0.782780040
0.796731860 0.591456650 0.410234630
0.965801450 0.461827460 0.497546250
0.809163820 0.915353920 0.742915130
0.803575200 0.819829870 0.200651070
0.978522990 0.743321680 0.069948550
0.121996630 0.682951100 0.966544760
0.932792200 0.848640730 0.646073980
0.074495450 0.737765420 0.502536610
0.681766920 0.267694240 0.793791060
0.496888460 0.393101690 0.849925430
0.411416910 0.438036980 0.458337500
0.592681040 0.318150120 0.403798700
0.978338480 0.422783210 0.727833480
0.457638610 0.076530030 0.001363300
0.759328640 0.211743220 0.551745300
0.611667320 0.705055410 0.539002660
0.537951940 0.025873060 0.994164200
0.335855690 0.507520310 0.683980140
0.888521090 0.194575600 0.730863340
0.693233100 0.177548840 0.340920750
0.511151500 0.779520000 0.722718440
0.641788490 0.665649420 0.322225390
0.567750820 0.043706540 0.778212500
0.566186580 0.983392220 0.206647530
0.337438900 0.514710380 0.905391010
0.266604570 0.552437770 0.475722960
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046793691 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046793691 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046793691 0.000000000 0.000000000 0.500000000
Length of vectors
0.046793691 0.046793691 0.046793691
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046794 0.000000 0.000000 1.000000
0.000000 0.046794 0.000000 1.000000
0.000000 0.000000 0.046794 1.000000
0.046794 0.046794 0.000000 1.000000
0.000000 0.046794 0.046794 1.000000
0.046794 0.000000 0.046794 1.000000
0.046794 0.046794 0.046794 1.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 346. Now, NBANDS = 348. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 348
number of dos NEDOS = 301 number of ions NIONS = 78
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 5814 max aug-charges IRDMAX= 3847
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 44 22 4 8
NGX,Y,Z is equivalent to a cutoff of 10.89, 10.89, 10.89 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.78, 21.78, 21.78 a.u.
SYSTEM = Optical_BPDAPDA2
POSCAR = Optical_BPDAPDA2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 17.42 17.42 17.42*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 = -0.00025 -0.00025 -0.00025 -0.00025
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= -0.261E-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 = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 266.0000 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 = 0.72E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.64 105.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.985340 1.862022 13.209821 0.970894
Thomas-Fermi vector in A = 2.116640
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 215
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 : 1219.97
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
10.685201130 10.685201130 10.685201130 0.093587382 0.093587382 0.093587382
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04679369 0.00000000 0.00000000 0.125
0.00000000 0.04679369 0.00000000 0.125
0.00000000 0.00000000 0.04679369 0.125
0.04679369 0.04679369 0.00000000 0.125
0.00000000 0.04679369 0.04679369 0.125
0.04679369 0.00000000 0.04679369 0.125
0.04679369 0.04679369 0.04679369 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.89167668 0.10851568 0.41438476
0.95717831 0.11456368 0.52658115
0.07762067 0.06275597 0.53508445
0.93704253 0.04817863 0.30974994
0.05279939 0.99100513 0.32016151
0.12799239 0.99900668 0.42913538
0.76937483 0.16871836 0.42582711
0.87055836 0.17778434 0.61912581
0.25137795 0.93281419 0.42490501
0.32450029 0.90320285 0.53157569
0.43049346 0.82860847 0.51554810
0.29326277 0.88804439 0.30720347
0.39724792 0.81175005 0.29249214
0.46582853 0.78426063 0.39837141
0.58186843 0.71089465 0.40881864
0.51850397 0.77322606 0.60876063
0.71279064 0.63362859 0.59015557
0.72242610 0.61368890 0.72000365
0.81827290 0.53916810 0.76776538
0.80289792 0.57844190 0.51077360
0.89756097 0.50400876 0.56079807
0.90586295 0.48328616 0.68930601
0.71410023 0.91403861 0.04555289
0.71701889 0.93728318 0.91701132
0.81349721 0.89504690 0.84249705
0.80784919 0.84330851 0.10146126
0.90603219 0.80045186 0.02626225
0.91221105 0.82561831 0.89672449
0.60072087 0.97524665 0.09810933
0.60204090 0.00803360 0.88131929
0.01254716 0.77306391 0.81677191
0.11012499 0.69792119 0.86625579
0.18976587 0.63793503 0.78293713
0.00569931 0.79013559 0.68605410
0.08471372 0.72842468 0.60339194
0.17471442 0.65054007 0.65461504
0.26196282 0.56719335 0.58940455
0.29459403 0.54852255 0.80491059
0.43931630 0.42678653 0.65845270
0.51718442 0.37542503 0.75163898
0.62226570 0.30398085 0.71956929
0.46901780 0.40147687 0.53323369
0.57377406 0.33261532 0.50212583
0.65291815 0.28183432 0.59371300
0.13111593 0.07040408 0.62194791
0.88130335 0.04356651 0.22438788
0.08339173 0.93578782 0.24042834
0.29859818 0.93509058 0.62515422
0.24368242 0.91398815 0.22226442
0.42444167 0.77503164 0.20123836
0.82243363 0.52253209 0.86838842
0.65349088 0.65402877 0.78278004
0.79673186 0.59145665 0.41023463
0.96580145 0.46182746 0.49754625
0.80916382 0.91535392 0.74291513
0.80357520 0.81982987 0.20065107
0.97852299 0.74332168 0.06994855
0.12199663 0.68295110 0.96654476
0.93279220 0.84864073 0.64607398
0.07449545 0.73776542 0.50253661
0.68176692 0.26769424 0.79379106
0.49688846 0.39310169 0.84992543
0.41141691 0.43803698 0.45833750
0.59268104 0.31815012 0.40379870
0.97833848 0.42278321 0.72783348
0.45763861 0.07653003 0.00136330
0.75932864 0.21174322 0.55174530
0.61166732 0.70505541 0.53900266
0.53795194 0.02587306 0.99416420
0.33585569 0.50752031 0.68398014
0.88852109 0.19457560 0.73086334
0.69323310 0.17754884 0.34092075
0.51115150 0.77952000 0.72271844
0.64178849 0.66564942 0.32222539
0.56775082 0.04370654 0.77821250
0.56618658 0.98339222 0.20664753
0.33743890 0.51471038 0.90539101
0.26660457 0.55243777 0.47572296
position of ions in cartesian coordinates (Angst):
9.52774467 1.15951187 4.42778451
10.22764276 1.22413596 5.62662550
0.82939247 0.67056016 5.71748497
10.01248790 0.51479835 3.30974041
0.56417210 10.58908913 3.42099013
1.36762443 10.67458731 4.58539785
8.22092480 1.80278961 4.55004832
9.30209117 1.89966143 6.61548380
2.68602396 9.96730724 4.54019549
3.46735087 9.65090411 5.67999316
4.59990921 8.85384816 5.50873514
3.13357168 9.48893292 3.28253086
4.24467392 8.67371255 3.12533734
4.97747154 8.37998257 4.25667864
6.21738121 7.59605232 4.36830939
5.54031921 8.26207597 6.50472977
7.61631135 6.77044893 6.30593096
7.71926818 6.55738933 7.69338381
8.74341052 5.76111959 8.20372751
8.57912576 6.18076804 5.45771865
9.59061949 5.38543497 5.99224017
9.67932782 5.16400982 7.36537336
7.63030458 9.76668639 0.48674179
7.66149105 10.01505929 9.79845039
8.69238131 9.56375615 9.00225043
8.63203108 9.01092104 1.08413397
9.68113618 8.55298912 0.28061742
9.74715854 8.82189770 9.58168153
6.41882332 10.42070661 1.04831792
6.43292810 0.08584063 9.41707387
0.13406893 8.26034336 8.72737214
1.17670767 7.45742829 9.25611735
2.02768649 6.81646410 8.36584071
0.06089827 8.44275770 7.33062604
0.90518314 7.78336421 6.44736424
1.86685872 6.95115149 6.99469337
2.79912542 6.06057502 6.29790616
3.14779646 5.86107377 8.60063155
4.69418303 4.56029991 7.03569953
5.52621955 4.01149195 8.03141368
6.64903416 3.24809652 7.68874259
5.01154953 4.28986110 5.69770923
6.13089123 3.55406159 5.36531549
6.97656175 3.01145639 6.34394282
1.40100008 0.75228176 6.64563851
9.41690355 0.46551692 2.39762963
0.89105741 9.99908107 2.56902517
3.19058161 9.99163092 6.67989858
2.60379567 9.76614721 2.37494003
4.53524461 8.28136896 2.15027235
8.78786875 5.58336048 9.27890493
6.98268149 6.98842895 8.36416217
8.51324017 6.31983326 4.38343953
10.31978274 4.93471930 5.31638175
8.64607816 9.78074074 7.93819759
8.58636264 8.76004705 2.14399704
10.45571496 7.94254166 0.74741433
1.30355853 7.29746987 10.32772516
9.96707227 9.06789689 6.90343042
0.79599887 7.88317190 5.36970475
7.28481666 2.86036680 8.48181713
5.30935313 4.20037062 9.08162417
4.39607243 4.68051323 4.89742837
6.33291612 3.39949802 4.31467033
10.45374343 4.51752363 7.77704712
4.88996059 0.81773876 0.01456713
8.11357924 2.26251889 5.89550950
6.53578834 7.53365886 5.75935183
5.74812468 0.27645885 10.62284443
3.58868560 5.42295659 7.30846536
9.49402655 2.07907942 7.80942179
7.40733510 1.89714507 3.64280678
5.46175659 8.32932798 7.72239189
6.85763910 7.11259793 3.44304310
6.06653170 0.46701317 8.31535708
6.04981748 10.50774366 2.20807042
3.60560252 5.49978393 9.67428504
2.84872345 5.90290868 5.08319551
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22119
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22154
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22154
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 22154
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 22224
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 22224
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 22224
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 22256
maximum and minimum number of plane-waves per node : 22256 22119
maximum number of plane-waves: 22256
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 17
IXMIN= -17 IYMIN= -17 IZMIN= -17
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
NGX is ok and might be reduce to 70
NGY is ok and might be reduce to 70
NGZ is ok and might be reduce to 70
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 508836. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 26288. kBytes
fftplans : 32691. kBytes
grid : 80861. kBytes
one-center: 239. kBytes
wavefun : 338757. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 35
(NGX =140 NGY =140 NGZ =140)
gives a total of 42875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 266.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5604
Maximum index for augmentation-charges 1194 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.166
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5586
total energy-change (2. order) : 0.1079984E+04 (-0.9472389E+04)
number of electron 266.0000000 magnetization
augmentation part 266.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -11640.56791027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.37207390
PAW double counting = 8414.04538588 -8458.44785441
entropy T*S EENTRO = -0.00963111
eigenvalues EBANDS = -1727.13886027
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1079.98425590 eV
energy without entropy = 1079.99388701 energy(sigma->0) = 1079.98746627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 6951
total energy-change (2. order) :-0.1579522E+04 (-0.1502282E+04)
number of electron 266.0000000 magnetization
augmentation part 266.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -11640.56791027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.37207390
PAW double counting = 8414.04538588 -8458.44785441
entropy T*S EENTRO = 0.00377482
eigenvalues EBANDS = -3306.67380720
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.53728510 eV
energy without entropy = -499.54105992 energy(sigma->0) = -499.53854337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6951
total energy-change (2. order) :-0.1085175E+03 (-0.1064534E+03)
number of electron 266.0000000 magnetization
augmentation part 266.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -11640.56791027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.37207390
PAW double counting = 8414.04538588 -8458.44785441
entropy T*S EENTRO = 0.01163828
eigenvalues EBANDS = -3415.19918854
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -608.05480298 eV
energy without entropy = -608.06644127 energy(sigma->0) = -608.05868241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.1565898E+01 (-0.1563838E+01)
number of electron 266.0000000 magnetization
augmentation part 266.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -11640.56791027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.37207390
PAW double counting = 8414.04538588 -8458.44785441
entropy T*S EENTRO = 0.01164147
eigenvalues EBANDS = -3416.76508930
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.62070055 eV
energy without entropy = -609.63234202 energy(sigma->0) = -609.62458104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 7491
total energy-change (2. order) :-0.2826426E-01 (-0.2825645E-01)
number of electron 265.9999986 magnetization
augmentation part 11.9023854 magnetization
Broyden mixing:
rms(total) = 0.39321E+01 rms(broyden)= 0.39292E+01
rms(prec ) = 0.49100E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -11640.56791027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.37207390
PAW double counting = 8414.04538588 -8458.44785441
entropy T*S EENTRO = 0.01164151
eigenvalues EBANDS = -3416.79335360
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.64896481 eV
energy without entropy = -609.66060633 energy(sigma->0) = -609.65284532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6438
total energy-change (2. order) : 0.3667040E+02 (-0.2843531E+01)
number of electron 265.9999985 magnetization
augmentation part 10.7177785 magnetization
Broyden mixing:
rms(total) = 0.21296E+01 rms(broyden)= 0.21288E+01
rms(prec ) = 0.25297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12032.62046255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 950.67626625
PAW double counting = 13678.21455772 -13728.15415123
entropy T*S EENTRO = 0.01885758
eigenvalues EBANDS = -3004.84468099
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.97856105 eV
energy without entropy = -572.99741863 energy(sigma->0) = -572.98484691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6699
total energy-change (2. order) : 0.7734847E+01 (-0.1272728E+01)
number of electron 265.9999986 magnetization
augmentation part 10.7425965 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10332E+01
rms(prec ) = 0.11686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
0.9208 2.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12264.61759412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 962.81801262
PAW double counting = 19165.10666805 -19216.59725193
entropy T*S EENTRO = 0.01300732
eigenvalues EBANDS = -2775.69760823
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -565.24371412 eV
energy without entropy = -565.25672144 energy(sigma->0) = -565.24804989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6906
total energy-change (2. order) : 0.1014559E+01 (-0.3270863E+00)
number of electron 265.9999987 magnetization
augmentation part 10.5587059 magnetization
Broyden mixing:
rms(total) = 0.42244E+00 rms(broyden)= 0.42230E+00
rms(prec ) = 0.47846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.3660 0.8788 1.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12388.72714968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 970.10837107
PAW double counting = 23293.04451860 -23345.30527377
entropy T*S EENTRO = 0.01273318
eigenvalues EBANDS = -2657.09340631
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.22915475 eV
energy without entropy = -564.24188792 energy(sigma->0) = -564.23339914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6573
total energy-change (2. order) : 0.9089439E-01 (-0.2673152E-01)
number of electron 265.9999986 magnetization
augmentation part 10.5082728 magnetization
Broyden mixing:
rms(total) = 0.11600E+00 rms(broyden)= 0.11590E+00
rms(prec ) = 0.17118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.3374 1.8181 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12416.84381882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 971.62755971
PAW double counting = 25058.77474911 -25110.61357756
entropy T*S EENTRO = 0.01242999
eigenvalues EBANDS = -2630.82665495
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.13826036 eV
energy without entropy = -564.15069035 energy(sigma->0) = -564.14240369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6384
total energy-change (2. order) : 0.9045475E-02 (-0.6563097E-02)
number of electron 265.9999987 magnetization
augmentation part 10.5377074 magnetization
Broyden mixing:
rms(total) = 0.41454E-01 rms(broyden)= 0.41423E-01
rms(prec ) = 0.92558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.2140 1.8970 0.9594 0.9594 1.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12423.74764428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 971.63794990
PAW double counting = 25320.84578378 -25372.42832884
entropy T*S EENTRO = 0.01245958
eigenvalues EBANDS = -2624.18048720
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.12921488 eV
energy without entropy = -564.14167447 energy(sigma->0) = -564.13336808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 6042
total energy-change (2. order) : 0.3384919E-04 (-0.1009129E-02)
number of electron 265.9999987 magnetization
augmentation part 10.5351927 magnetization
Broyden mixing:
rms(total) = 0.22137E-01 rms(broyden)= 0.22130E-01
rms(prec ) = 0.62287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.3643 2.3643 0.9443 0.9443 1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12433.00746964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 971.80526014
PAW double counting = 25264.01074259 -25315.57574578
entropy T*S EENTRO = 0.01261771
eigenvalues EBANDS = -2615.10563822
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.12918103 eV
energy without entropy = -564.14179874 energy(sigma->0) = -564.13338694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5853
total energy-change (2. order) :-0.3118305E-02 (-0.3919857E-03)
number of electron 265.9999987 magnetization
augmentation part 10.5344451 magnetization
Broyden mixing:
rms(total) = 0.12822E-01 rms(broyden)= 0.12815E-01
rms(prec ) = 0.32468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
2.9822 2.5107 1.5390 1.5390 0.9405 0.9405 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12444.84949231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.03229969
PAW double counting = 25250.98705663 -25302.51001145
entropy T*S EENTRO = 0.01268599
eigenvalues EBANDS = -2603.53589006
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.13229934 eV
energy without entropy = -564.14498533 energy(sigma->0) = -564.13652800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 6204
total energy-change (2. order) :-0.5077262E-02 (-0.2033234E-03)
number of electron 265.9999986 magnetization
augmentation part 10.5325681 magnetization
Broyden mixing:
rms(total) = 0.78035E-02 rms(broyden)= 0.77969E-02
rms(prec ) = 0.15715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
4.0574 2.4871 1.9908 1.3073 1.3073 0.9464 0.9464 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12452.48936126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.17361384
PAW double counting = 25215.98106126 -25267.50910248
entropy T*S EENTRO = 0.01273379
eigenvalues EBANDS = -2596.03737393
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.13737660 eV
energy without entropy = -564.15011039 energy(sigma->0) = -564.14162120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 6195
total energy-change (2. order) :-0.2632831E-02 (-0.9480521E-04)
number of electron 265.9999987 magnetization
augmentation part 10.5314026 magnetization
Broyden mixing:
rms(total) = 0.43586E-02 rms(broyden)= 0.43549E-02
rms(prec ) = 0.82839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
4.5248 2.4216 1.9815 1.6984 1.2877 1.2877 0.9392 0.9392 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12454.60128029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.18284077
PAW double counting = 25187.26250692 -25238.80556515
entropy T*S EENTRO = 0.01278463
eigenvalues EBANDS = -2593.92234849
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14000943 eV
energy without entropy = -564.15279406 energy(sigma->0) = -564.14427097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 6285
total energy-change (2. order) :-0.7215264E-03 (-0.1529998E-04)
number of electron 265.9999987 magnetization
augmentation part 10.5323889 magnetization
Broyden mixing:
rms(total) = 0.21238E-02 rms(broyden)= 0.21224E-02
rms(prec ) = 0.43755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
5.1525 2.5999 2.4685 1.7418 1.3336 1.3336 1.1498 0.9359 0.9359 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12454.82538485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.16044456
PAW double counting = 25193.08815618 -25244.62589871
entropy T*S EENTRO = 0.01283037
eigenvalues EBANDS = -2593.68193067
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14073096 eV
energy without entropy = -564.15356133 energy(sigma->0) = -564.14500775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.2511814E-03 (-0.4731330E-05)
number of electron 265.9999987 magnetization
augmentation part 10.5322637 magnetization
Broyden mixing:
rms(total) = 0.11919E-02 rms(broyden)= 0.11915E-02
rms(prec ) = 0.22974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
5.8005 2.9243 2.4150 1.7534 1.7534 1.2983 1.2983 0.9357 0.9357 1.0091
0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12455.07412129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.15531505
PAW double counting = 25195.46421994 -25247.00308495
entropy T*S EENTRO = 0.01285968
eigenvalues EBANDS = -2593.42722274
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14098214 eV
energy without entropy = -564.15384182 energy(sigma->0) = -564.14526870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5889
total energy-change (2. order) :-0.9392797E-04 (-0.1710029E-05)
number of electron 265.9999986 magnetization
augmentation part 10.5321484 magnetization
Broyden mixing:
rms(total) = 0.63746E-03 rms(broyden)= 0.63709E-03
rms(prec ) = 0.11578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
6.3135 3.3014 2.4492 2.2909 1.5772 1.3264 1.3264 0.9396 0.9396 1.1560
0.9160 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12455.18351241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.15379245
PAW double counting = 25196.72232411 -25248.26173698
entropy T*S EENTRO = 0.01287872
eigenvalues EBANDS = -2593.31587412
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14107607 eV
energy without entropy = -564.15395479 energy(sigma->0) = -564.14536897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5619
total energy-change (2. order) :-0.2753844E-04 (-0.4356105E-06)
number of electron 265.9999987 magnetization
augmentation part 10.5322907 magnetization
Broyden mixing:
rms(total) = 0.30951E-03 rms(broyden)= 0.30926E-03
rms(prec ) = 0.58903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
6.5645 3.6480 2.4844 2.3568 1.5853 1.5853 1.3006 1.3006 0.9330 0.9330
0.9047 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12455.18525890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.15241948
PAW double counting = 25198.24601947 -25249.78431395
entropy T*S EENTRO = 0.01288585
eigenvalues EBANDS = -2593.31390773
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14110361 eV
energy without entropy = -564.15398946 energy(sigma->0) = -564.14539889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5385
total energy-change (2. order) :-0.7237195E-05 (-0.1461465E-06)
number of electron 265.9999987 magnetization
augmentation part 10.5322907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 267.89952982
Ewald energy TEWEN = 2031.69817543
-Hartree energ DENC = -12455.21117050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 972.15380841
PAW double counting = 25198.18462615 -25249.72300524
entropy T*S EENTRO = 0.01288839
eigenvalues EBANDS = -2593.28931022
atomic energy EATOM = 11264.13334692
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.14111084 eV
energy without entropy = -564.15399923 energy(sigma->0) = -564.14540697
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -56.0470 2 -56.2761 3 -56.1769 4 -55.8964 5 -55.9364
6 -56.3874 7 -58.1069 8 -58.3890 9 -56.2432 10 -55.9668
11 -56.0416 12 -55.7849 13 -55.7625 14 -55.9147 15 -58.1697
16 -58.3030 17 -56.4722 18 -55.1140 19 -55.1153 20 -55.1217
21 -55.1453 22 -55.0508 23 -56.0333 24 -56.0223 25 -55.9325
26 -55.9350 27 -55.9357 28 -56.2649 29 -58.1216 30 -58.1133
31 -56.2772 32 -56.0348 33 -56.1316 34 -55.8473 35 -55.8951
36 -56.0204 37 -58.2457 38 -58.3022 39 -56.3744 40 -55.1208
41 -55.1734 42 -54.9190 43 -54.9270 44 -56.3117 45 -39.1510
46 -38.9828 47 -39.2486 48 -38.9877 49 -39.1258 50 -38.8048
51 -38.3770 52 -38.2514 53 -38.2667 54 -38.4406 55 -39.1367
56 -38.9275 57 -39.1772 58 -39.1976 59 -39.1122 60 -38.9989
61 -38.2563 62 -38.2099 63 -38.1157 64 -38.0707 65 -38.3452
66 -41.3221 67 -71.7424 68 -71.7329 69 -71.4073 70 -71.7967
71 -77.0331 72 -76.8339 73 -77.0070 74 -76.8982 75 -76.7661
76 -76.7837 77 -76.9919 78 -76.9786
E-fermi : -1.6220 XC(G=0): -6.1511 alpha+bet : -4.8886
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3528 2.00000
2 -23.3148 2.00000
3 -23.3076 2.00000
4 -23.1721 2.00000
5 -22.9003 2.00000
6 -22.8684 2.00000
7 -22.8627 2.00000
8 -22.7004 2.00000
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26 -15.4369 2.00000
27 -14.9200 2.00000
28 -14.8673 2.00000
29 -14.7732 2.00000
30 -14.5439 2.00000
31 -13.6749 2.00000
32 -13.4068 2.00000
33 -13.2781 2.00000
34 -13.1393 2.00000
35 -12.9670 2.00000
36 -12.8900 2.00000
37 -12.6981 2.00000
38 -12.3379 2.00000
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52 -9.5742 2.00000
53 -9.4493 2.00000
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55 -9.2564 2.00000
56 -9.1527 2.00000
57 -8.7368 2.00000
58 -8.6164 2.00000
59 -8.6088 2.00000
60 -8.5477 2.00000
61 -8.4067 2.00000
62 -8.3498 2.00000
63 -8.2897 2.00000
64 -8.2157 2.00000
65 -8.2066 2.00000
66 -8.0842 2.00000
67 -8.0455 2.00000
68 -7.8094 2.00000
69 -7.7431 2.00000
70 -7.6955 2.00000
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72 -7.5742 2.00000
73 -7.3975 2.00000
74 -7.3586 2.00000
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76 -7.2483 2.00000
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91 -6.3441 2.00000
92 -6.2801 2.00000
93 -6.1915 2.00000
94 -6.1538 2.00000
95 -6.1281 2.00000
96 -6.0556 2.00000
97 -6.0085 2.00000
98 -5.9806 2.00000
99 -5.8127 2.00000
100 -5.7944 2.00000
101 -5.6755 2.00000
102 -5.4872 2.00000
103 -5.4242 2.00000
104 -5.2330 2.00000
105 -5.1475 2.00000
106 -5.0468 2.00000
107 -5.0117 2.00000
108 -4.8298 2.00000
109 -4.6838 2.00000
110 -4.6263 2.00000
111 -4.2501 2.00000
112 -4.1880 2.00000
113 -4.0433 2.00000
114 -3.7703 2.00000
115 -3.5827 2.00000
116 -3.5694 2.00000
117 -3.4404 2.00000
118 -3.4116 2.00000
119 -3.2096 2.00000
120 -3.2053 2.00000
121 -3.1196 2.00000
122 -3.0680 2.00000
123 -3.0393 2.00000
124 -2.8967 2.00000
125 -2.8083 2.00000
126 -2.7021 2.00000
127 -2.6513 2.00000
128 -2.5827 2.00000
129 -2.5400 2.00000
130 -2.4263 2.00000
131 -2.2709 2.00004
132 -2.1344 2.00175
133 -1.8013 2.02163
134 -0.0122 -0.00000
135 0.1088 -0.00000
136 0.4415 -0.00000
137 0.4685 -0.00000
138 0.8770 -0.00000
139 1.2214 -0.00000
140 1.4208 -0.00000
141 1.6352 -0.00000
142 2.2802 -0.00000
143 2.3228 -0.00000
144 2.4390 -0.00000
145 2.4960 -0.00000
146 2.5192 -0.00000
147 2.6435 -0.00000
148 2.7985 -0.00000
149 3.2953 -0.00000
150 3.5386 -0.00000
151 3.6005 -0.00000
152 3.7168 0.00000
153 3.7925 0.00000
154 3.8305 0.00000
155 3.9605 0.00000
156 4.0741 0.00000
157 4.1175 0.00000
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160 4.3853 0.00000
161 4.5779 0.00000
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168 5.3301 0.00000
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174 5.9249 0.00000
175 6.0625 0.00000
176 6.0994 0.00000
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178 6.2172 0.00000
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180 6.3486 0.00000
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184 6.6002 0.00000
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199 7.5126 0.00000
200 7.6138 0.00000
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202 7.7514 0.00000
203 7.8619 0.00000
204 7.8835 0.00000
205 7.9341 0.00000
206 7.9628 0.00000
207 7.9690 0.00000
208 8.1622 0.00000
209 8.1813 0.00000
210 8.2024 0.00000
211 8.2915 0.00000
212 8.3202 0.00000
213 8.3560 0.00000
214 8.4473 0.00000
215 8.5265 0.00000
216 8.5687 0.00000
217 8.6003 0.00000
218 8.6278 0.00000
219 8.6940 0.00000
220 8.7078 0.00000
221 8.7873 0.00000
222 8.8492 0.00000
223 8.8813 0.00000
224 8.9553 0.00000
225 9.0598 0.00000
226 9.0866 0.00000
227 9.1714 0.00000
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230 9.3124 0.00000
231 9.3493 0.00000
232 9.3812 0.00000
233 9.4573 0.00000
234 9.5109 0.00000
235 9.6038 0.00000
236 9.6113 0.00000
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238 9.7745 0.00000
239 9.8473 0.00000
240 9.8882 0.00000
241 9.9381 0.00000
242 10.0138 0.00000
243 10.0273 0.00000
244 10.0954 0.00000
245 10.1776 0.00000
246 10.2104 0.00000
247 10.2375 0.00000
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249 10.3462 0.00000
250 10.3884 0.00000
251 10.4034 0.00000
252 10.4668 0.00000
253 10.5310 0.00000
254 10.5551 0.00000
255 10.6450 0.00000
256 10.7378 0.00000
257 10.7738 0.00000
258 10.8555 0.00000
259 10.9009 0.00000
260 10.9508 0.00000
261 10.9999 0.00000
262 11.0778 0.00000
263 11.1243 0.00000
264 11.1717 0.00000
265 11.2102 0.00000
266 11.2676 0.00000
267 11.3159 0.00000
268 11.3221 0.00000
269 11.3898 0.00000
270 11.4858 0.00000
271 11.5010 0.00000
272 11.5221 0.00000
273 11.5763 0.00000
274 11.6412 0.00000
275 11.7037 0.00000
276 11.7721 0.00000
277 11.8497 0.00000
278 11.8765 0.00000
279 11.9487 0.00000
280 12.0028 0.00000
281 12.0528 0.00000
282 12.1260 0.00000
283 12.1369 0.00000
284 12.2160 0.00000
285 12.2860 0.00000
286 12.3213 0.00000
287 12.3925 0.00000
288 12.4124 0.00000
289 12.5096 0.00000
290 12.5656 0.00000
291 12.5955 0.00000
292 12.6572 0.00000
293 12.7381 0.00000
294 12.7861 0.00000
295 12.8390 0.00000
296 12.8938 0.00000
297 12.9098 0.00000
298 12.9953 0.00000
299 13.0645 0.00000
300 13.1184 0.00000
301 13.1897 0.00000
302 13.2333 0.00000
303 13.2758 0.00000
304 13.3143 0.00000
305 13.3733 0.00000
306 13.4326 0.00000
307 13.4913 0.00000
308 13.4997 0.00000
309 13.5689 0.00000
310 13.5870 0.00000
311 13.6314 0.00000
312 13.6723 0.00000
313 13.7873 0.00000
314 13.8519 0.00000
315 13.8869 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.091 13.416 0.000 0.001 -0.001 -0.001 -0.004 0.001
13.416 17.836 0.000 0.001 -0.001 -0.001 -0.005 0.002
0.000 0.000 -4.227 -0.003 0.003 8.269 0.005 -0.004
0.001 0.001 -0.003 -4.233 0.001 0.005 8.277 -0.002
-0.001 -0.001 0.003 0.001 -4.230 -0.004 -0.002 8.272
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0.001 0.002 -0.004 -0.002 8.272 0.004 0.004 -18.307
total augmentation occupancy for first ion, spin component: 1
8.754 -3.980 -0.063 0.078 0.107 -0.007 0.016 0.013
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0.013 -0.005 -0.032 0.007 0.154 -0.004 0.001 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 267.89953 267.89953 267.89953
Ewald 3344.16868 -2392.03963 1079.51954 -5459.62216 421.48207 -346.90588
Hartree 6497.41194 3036.36257 2921.48256 -3031.37720 235.71023 -365.34809
E(xc) -1051.41996 -1062.72668 -1042.01183 -12.75976 1.02220 0.47511
Local -13098.11362 -4062.38577 -6978.68104 8310.97367 -646.12381 732.49945
n-local -453.81465 -438.48049 -479.06785 16.71850 -1.29477 -2.25778
augment 45.98407 43.79201 37.79289 -2.84144 0.25731 -0.70011
Kinetic 4436.39370 4598.39995 4185.00249 180.95368 -10.84913 -18.65229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4903110 -9.1785065 -8.0637057 2.0452924 0.2040941 -0.8895911
in kB -15.0901745 -12.0540919 -10.5900289 2.6860735 0.2680359 -1.1682960
external PRESSURE = -12.5780984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1219.97
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
10.685201130 10.685201130 10.685201130 0.093587382 0.093587382 0.093587382
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.52774 1.15951 4.42778 -0.004067 -0.000116 0.011428
10.22764 1.22414 5.62663 0.017994 -0.038588 -0.065977
0.82939 0.67056 5.71748 -0.009853 -0.001469 0.020907
10.01249 0.51480 3.30974 -0.022130 0.005759 -0.040946
0.56417 10.58909 3.42099 -0.015455 0.007081 -0.028596
1.36762 10.67459 4.58540 -0.033667 0.002903 -0.011972
8.22092 1.80279 4.55005 0.024456 -0.011948 -0.016195
9.30209 1.89966 6.61548 0.060506 -0.024268 0.034181
2.68602 9.96731 4.54020 -0.019654 -0.012942 -0.043763
3.46735 9.65090 5.67999 -0.006741 0.004383 0.035761
4.59991 8.85385 5.50874 0.009043 -0.015136 -0.019604
3.13357 9.48893 3.28253 -0.012654 -0.004362 -0.000956
4.24467 8.67371 3.12534 0.019427 -0.021947 -0.091916
4.97747 8.37998 4.25668 0.029655 -0.014255 0.085217
6.21738 7.59605 4.36831 -0.009507 0.017105 0.059816
5.54032 8.26208 6.50473 0.000497 0.017193 -0.029352
7.61631 6.77045 6.30593 0.010303 -0.018853 0.039759
7.71927 6.55739 7.69338 -0.050027 0.020855 -0.023377
8.74341 5.76112 8.20373 -0.015005 -0.023767 -0.015452
8.57913 6.18077 5.45772 -0.040147 0.026306 -0.010238
9.59062 5.38543 5.99224 -0.035040 0.009528 0.021509
9.67933 5.16401 7.36537 0.006440 -0.023096 0.004961
7.63030 9.76669 0.48674 0.021499 -0.009909 -0.003461
7.66149 10.01506 9.79845 0.022562 0.007046 -0.007580
8.69238 9.56376 9.00225 0.006867 0.030408 -0.019408
8.63203 9.01092 1.08413 0.001403 -0.016982 0.035322
9.68114 8.55299 0.28062 -0.020961 0.003602 0.057773
9.74716 8.82190 9.58168 -0.074737 0.071717 -0.026214
6.41882 10.42071 1.04832 0.035043 -0.017287 -0.038870
6.43293 0.08584 9.41707 0.030902 -0.032252 -0.013356
0.13407 8.26034 8.72737 0.040056 -0.031278 0.116107
1.17671 7.45743 9.25612 0.017075 -0.000817 -0.067819
2.02769 6.81646 8.36584 -0.022190 0.005288 0.118421
0.06090 8.44276 7.33063 0.002997 -0.015289 -0.068266
0.90518 7.78336 6.44736 0.034447 -0.050737 0.101736
1.86686 6.95115 6.99469 -0.045197 0.032708 -0.077164
2.79913 6.06058 6.29791 -0.006746 -0.001031 0.044649
3.14780 5.86107 8.60063 0.019697 -0.027139 0.019284
4.69418 4.56030 7.03570 0.037199 -0.020549 0.017157
5.52622 4.01149 8.03141 -0.025563 0.023939 0.036304
6.64903 3.24810 7.68874 0.044973 -0.019804 0.004341
5.01155 4.28986 5.69771 0.028629 0.004508 0.005274
6.13089 3.55406 5.36532 -0.017511 0.034380 -0.018708
6.97656 3.01146 6.34394 0.018490 0.003211 0.017467
1.40100 0.75228 6.64564 -0.025054 -0.012832 -0.037278
9.41690 0.46552 2.39763 0.043330 -0.006317 0.027188
0.89106 9.99908 2.56903 0.034643 0.028788 0.017053
3.19058 9.99163 6.67990 -0.010693 -0.025039 -0.030964
2.60380 9.76615 2.37494 0.017889 0.011472 0.013377
4.53524 8.28137 2.15027 -0.004286 0.049303 0.026655
8.78787 5.58336 9.27890 -0.013512 0.030000 0.045931
6.98268 6.98843 8.36416 0.005756 0.009017 -0.006017
8.51324 6.31983 4.38344 -0.003784 0.014588 0.017653
10.31978 4.93472 5.31638 0.017060 0.003671 -0.043284
8.64608 9.78074 7.93820 0.029241 0.010122 -0.002972
8.58636 8.76005 2.14400 -0.003807 -0.016026 0.009389
10.45571 7.94254 0.74741 -0.023619 0.008911 0.003521
1.30356 7.29747 10.32773 -0.014252 0.005095 -0.022962
9.96707 9.06790 6.90343 0.002243 0.001757 0.012814
0.79600 7.88317 5.36970 -0.001482 0.001205 -0.034875
7.28482 2.86037 8.48182 -0.021243 0.013065 -0.042175
5.30935 4.20037 9.08162 0.040510 -0.017167 -0.048972
4.39607 4.68051 4.89743 -0.003543 0.000918 -0.025050
6.33292 3.39950 4.31467 0.007635 0.016562 -0.025223
10.45374 4.51752 7.77705 0.021292 0.013431 0.017596
4.88996 0.81774 0.01457 0.025886 0.003273 0.001352
8.11358 2.26252 5.89551 -0.051310 0.014528 -0.029775
6.53579 7.53366 5.75935 -0.012466 0.030415 -0.009568
5.74812 0.27646 10.62284 -0.006365 0.050479 0.012570
3.58869 5.42296 7.30847 0.013463 -0.037535 -0.007534
9.49403 2.07908 7.80942 -0.033781 0.009086 -0.031791
7.40734 1.89715 3.64281 0.022002 -0.002071 -0.013893
5.46176 8.32933 7.72239 -0.002011 -0.017568 -0.004951
6.85764 7.11260 3.44304 -0.020236 -0.020375 -0.020721
6.06653 0.46701 8.31536 -0.014954 -0.014334 0.019355
6.04982 10.50774 2.20807 -0.042850 0.018265 0.060861
3.60560 5.49978 9.67429 -0.002416 -0.019163 -0.006779
2.84872 5.90291 5.08320 -0.022589 -0.029620 0.011282
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total drift: -0.004918 -0.000258 0.005769
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -564.1411108427 eV
energy without entropy= -564.1539992308 energy(sigma->0) = -564.14540697
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writing wavefunctions
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