./iterations/neb0_image06_iter73_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 00:31:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 25 2.34 4 2.34 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 2 2.34 9 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35
7 0.851 0.459 0.064- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.191- 4 2.35 28 2.35 7 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.521- 76 1.59 43 1.59 78 1.61 74 1.77
12 0.850 0.308 0.566- 2 2.35 34 2.36 14 2.36 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.100 0.309 0.693- 32 2.36 12 2.36 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38
16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.108 0.541 0.828- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.350 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.34 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.34 38 2.38
27 0.608 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.458 0.069- 36 2.34 33 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 14 2.36 34 2.36 29 2.39
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 32 2.36 12 2.36 35 2.36 41 2.39
35 0.600 0.386 0.814- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.355 0.536 0.954- 47 1.69 17 2.34 37 2.34 28 2.34
37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.38 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 18 2.36 38 2.36 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.78
43 0.347 0.594 0.514- 11 1.59 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.140 0.600 0.762- 63 0.97 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.591 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.743- 42 1.60 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.043 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.930 0.622 0.514- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.756 0.657- 79 0.97
74 0.480 0.686 0.613- 80 1.46 11 1.77 42 1.78
75 0.795 0.679 0.719- 42 1.59
76 0.323 0.683 0.389- 11 1.59
77 0.526 0.684 0.862- 42 1.59
78 0.129 0.669 0.575- 11 1.61
79 0.425 0.794 0.669- 73 0.97
80 0.613 0.697 0.519- 74 1.46
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)
0.849309000 0.307855810 0.063652470
0.849733490 0.385077650 0.444235670
0.099312960 0.307595480 0.192502550
0.099021930 0.383614540 0.318848920
0.856449050 0.539661040 0.436807970
0.102651430 0.537030480 0.307306180
0.851106550 0.459255270 0.063914960
0.845472050 0.229807190 0.442014580
0.099268100 0.458447300 0.191417420
0.095302100 0.229185790 0.314168290
0.319174490 0.655837320 0.521418490
0.849693960 0.307968260 0.565610870
0.850233220 0.384180230 0.937680490
0.099708620 0.309158170 0.693392290
0.100067150 0.387335180 0.812906880
0.852388840 0.538406630 0.947839200
0.107683950 0.541327240 0.828072770
0.850923980 0.463436610 0.564478060
0.845563510 0.229177550 0.942437530
0.099678660 0.466224970 0.693256690
0.095760770 0.230288720 0.815066130
0.349295060 0.307616330 0.063674010
0.349516710 0.385412870 0.443311930
0.599248350 0.307967410 0.192657530
0.600394450 0.384071600 0.319030910
0.353679850 0.537831910 0.430007730
0.607640620 0.538277000 0.309407000
0.352341100 0.457855780 0.069374860
0.345272120 0.229895310 0.441788400
0.604032180 0.459128380 0.192572290
0.595421930 0.229439660 0.314213290
0.348958350 0.308143260 0.564974560
0.349545040 0.384091160 0.938598760
0.598992020 0.308404590 0.692690410
0.599576820 0.386129710 0.813580930
0.354898650 0.536081730 0.953725420
0.600170580 0.539038960 0.824752900
0.349032040 0.463744300 0.564822180
0.345601720 0.229036780 0.942572390
0.600168270 0.464267680 0.691273660
0.595431320 0.229785020 0.814958310
0.600303840 0.658873280 0.738612090
0.347175560 0.593612240 0.514363640
0.110132930 0.590011000 0.212375530
0.334719950 0.178455200 0.540767290
0.084473950 0.177377390 0.216208800
0.365815330 0.589154980 0.048041790
0.140255240 0.600103160 0.762258400
0.334567530 0.177383560 0.040922670
0.084799380 0.179438170 0.714448310
0.858379810 0.591337130 0.533602750
0.613882940 0.590955750 0.213992490
0.834586900 0.178330340 0.540921410
0.584775720 0.177674500 0.216079080
0.859924430 0.590797210 0.044355030
0.591357660 0.595687540 0.743134550
0.834719410 0.177460260 0.040667740
0.584784980 0.178772990 0.714750990
0.011348270 0.593354370 0.151088060
0.933611650 0.175316290 0.601322850
0.183267190 0.173970130 0.155878600
0.263988910 0.593868800 0.105893120
0.042827920 0.618705190 0.725322800
0.933464890 0.174060740 0.101050820
0.184105500 0.175916760 0.654410310
0.930455840 0.622043170 0.513961820
0.513548260 0.593781770 0.153424760
0.433868450 0.175103670 0.600916690
0.683563290 0.174296210 0.155728640
0.760896390 0.594207930 0.105426460
0.433403970 0.174124450 0.101274870
0.683939370 0.175498470 0.654494710
0.429470100 0.756076450 0.656726000
0.480387850 0.686443230 0.613438060
0.795448820 0.678688460 0.718883860
0.322706990 0.682560390 0.388993080
0.526176650 0.684224010 0.862022820
0.128641490 0.669244490 0.574865620
0.425225840 0.793850340 0.669268210
0.613318510 0.696583350 0.519340630
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)
0.84930900 0.30785581 0.06365247
0.84973349 0.38507765 0.44423567
0.09931296 0.30759548 0.19250255
0.09902193 0.38361454 0.31884892
0.85644905 0.53966104 0.43680797
0.10265143 0.53703048 0.30730618
0.85110655 0.45925527 0.06391496
0.84547205 0.22980719 0.44201458
0.09926810 0.45844730 0.19141742
0.09530210 0.22918579 0.31416829
0.31917449 0.65583732 0.52141849
0.84969396 0.30796826 0.56561087
0.85023322 0.38418023 0.93768049
0.09970862 0.30915817 0.69339229
0.10006715 0.38733518 0.81290688
0.85238884 0.53840663 0.94783920
0.10768395 0.54132724 0.82807277
0.85092398 0.46343661 0.56447806
0.84556351 0.22917755 0.94243753
0.09967866 0.46622497 0.69325669
0.09576077 0.23028872 0.81506613
0.34929506 0.30761633 0.06367401
0.34951671 0.38541287 0.44331193
0.59924835 0.30796741 0.19265753
0.60039445 0.38407160 0.31903091
0.35367985 0.53783191 0.43000773
0.60764062 0.53827700 0.30940700
0.35234110 0.45785578 0.06937486
0.34527212 0.22989531 0.44178840
0.60403218 0.45912838 0.19257229
0.59542193 0.22943966 0.31421329
0.34895835 0.30814326 0.56497456
0.34954504 0.38409116 0.93859876
0.59899202 0.30840459 0.69269041
0.59957682 0.38612971 0.81358093
0.35489865 0.53608173 0.95372542
0.60017058 0.53903896 0.82475290
0.34903204 0.46374430 0.56482218
0.34560172 0.22903678 0.94257239
0.60016827 0.46426768 0.69127366
0.59543132 0.22978502 0.81495831
0.60030384 0.65887328 0.73861209
0.34717556 0.59361224 0.51436364
0.11013293 0.59001100 0.21237553
0.33471995 0.17845520 0.54076729
0.08447395 0.17737739 0.21620880
0.36581533 0.58915498 0.04804179
0.14025524 0.60010316 0.76225840
0.33456753 0.17738356 0.04092267
0.08479938 0.17943817 0.71444831
0.85837981 0.59133713 0.53360275
0.61388294 0.59095575 0.21399249
0.83458690 0.17833034 0.54092141
0.58477572 0.17767450 0.21607908
0.85992443 0.59079721 0.04435503
0.59135766 0.59568754 0.74313455
0.83471941 0.17746026 0.04066774
0.58478498 0.17877299 0.71475099
0.01134827 0.59335437 0.15108806
0.93361165 0.17531629 0.60132285
0.18326719 0.17397013 0.15587860
0.26398891 0.59386880 0.10589312
0.04282792 0.61870519 0.72532280
0.93346489 0.17406074 0.10105082
0.18410550 0.17591676 0.65441031
0.93045584 0.62204317 0.51396182
0.51354826 0.59378177 0.15342476
0.43386845 0.17510367 0.60091669
0.68356329 0.17429621 0.15572864
0.76089639 0.59420793 0.10542646
0.43340397 0.17412445 0.10127487
0.68393937 0.17549847 0.65449471
0.42947010 0.75607645 0.65672600
0.48038785 0.68644323 0.61343806
0.79544882 0.67868846 0.71888386
0.32270699 0.68256039 0.38899308
0.52617665 0.68422401 0.86202282
0.12864149 0.66924449 0.57486562
0.42522584 0.79385034 0.66926821
0.61331851 0.69658335 0.51934063
position of ions in cartesian coordinates (Angst):
6.50833980 7.79681782 0.68981837
6.51159271 9.75255358 4.81429746
0.76104514 7.79022465 2.08620019
0.75881495 9.71549856 3.45544865
6.56305472 13.66756343 4.73380154
0.78662817 13.60094134 3.33035697
6.52211460 11.63119082 0.69266304
6.47893687 5.82014286 4.79022693
0.76070138 11.61072801 2.07444035
0.73030952 5.80440515 3.40472344
2.44586603 16.60986713 5.65074774
6.51128978 7.79966575 6.12967206
6.51542219 9.72982534 10.16188727
0.76407713 7.82980165 7.51447253
0.76682458 9.80972824 8.80968321
6.53194092 13.63579399 10.27197985
0.82519288 13.70976195 8.97403991
6.52071555 11.73708827 6.11739550
6.47963773 5.80419647 10.21344055
0.76384754 11.80770684 7.51300300
0.73382436 5.83233818 8.83308357
2.67668297 7.79075270 0.69005180
2.67838150 9.76104343 4.80428665
4.59210003 7.79964422 2.08787974
4.60088271 9.72707416 3.45742092
2.71028406 13.62123852 4.66010557
4.65641084 13.63251096 3.35312410
2.70002508 11.59574706 0.75183340
2.64585478 5.82237460 4.78777576
4.62875900 11.62797718 2.08695598
4.56277779 5.81083472 3.40521112
2.67410273 7.80409783 6.12277620
2.67859860 9.72756954 10.17183880
4.59013575 7.81071633 7.50686607
4.59461713 9.77919826 8.81698807
2.71962384 13.57691311 10.33577035
4.59916717 13.65180851 8.93806161
2.67466743 11.74488089 6.12112482
2.64838054 5.80063130 10.21490206
4.59914947 11.75813612 7.49151238
4.56284975 5.81958137 8.83191509
4.60018836 16.68675646 8.00453126
2.66044103 15.03394231 5.57429250
0.84395966 14.94273659 2.30156884
2.56499245 4.51959209 5.86043572
0.64733233 4.49229525 2.34311098
2.80327946 14.92105685 0.52064137
1.07478993 15.19833265 8.26079247
2.56382444 4.49245152 0.44348961
0.64982613 4.54448698 7.74266209
6.57785032 14.97632242 5.78279174
4.70424636 14.96666352 2.31909225
6.39552287 4.51642986 5.86210596
4.48119482 4.49981992 2.34170517
6.58968690 14.96264830 0.48068699
4.53163288 15.08650178 8.05354233
6.39653831 4.49439404 0.44072687
4.48126578 4.52764050 7.74594231
0.08696293 15.02741145 1.63738059
7.15435944 4.44009542 6.51669207
1.40439480 4.40600231 1.68929692
2.02297342 15.04044000 1.14759127
0.32819463 15.66945138 7.86051177
7.15323480 4.40829711 1.09511401
1.41081886 4.45530305 7.09201468
7.13017615 15.75398973 5.56993787
3.93537167 15.03823586 1.66270401
3.32477732 4.43471057 6.51229041
5.23821385 4.41426067 1.68767176
5.83082513 15.04902888 1.14253396
3.32121796 4.40991065 1.09754210
5.24109579 4.44470935 7.09292934
3.29107232 19.14854339 7.11711041
3.68126013 17.38499853 6.64798775
6.09560385 17.18859968 7.79073130
2.47293594 17.28666095 4.21561915
4.03214429 17.32879412 9.34196543
0.98579260 16.94941980 6.22996819
3.25854813 20.10521248 7.25303360
4.69992107 17.64180924 5.62822944
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2355
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101527E+04 (-0.1160560E+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 = 23470.61278490
-Hartree energ DENC = -37645.32296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44965956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02306584
eigenvalues EBANDS = -534.27627291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.52749210 eV
energy without entropy = 2101.55055794 energy(sigma->0) = 2101.53518071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2241362E+04 (-0.2154230E+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 = 23470.61278490
-Hartree energ DENC = -37645.32296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44965956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00665009
eigenvalues EBANDS = -2775.66843905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.83495811 eV
energy without entropy = -139.84160819 energy(sigma->0) = -139.83717480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3227604E+03 (-0.3195908E+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 = 23470.61278490
-Hartree energ DENC = -37645.32296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44965956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343485
eigenvalues EBANDS = -3098.42566256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.59539686 eV
energy without entropy = -462.59883171 energy(sigma->0) = -462.59654181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1239861E+02 (-0.1234117E+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 = 23470.61278490
-Hartree energ DENC = -37645.32296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44965956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360062
eigenvalues EBANDS = -3110.82443634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.99400487 eV
energy without entropy = -474.99760549 energy(sigma->0) = -474.99520508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4369389E+00 (-0.4364710E+00)
number of electron 326.0000115 magnetization
augmentation part 11.8266062 magnetization
Broyden mixing:
rms(total) = 0.42191E+01 rms(broyden)= 0.42149E+01
rms(prec ) = 0.43731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -37645.32296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44965956
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360831
eigenvalues EBANDS = -3111.26138291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43094376 eV
energy without entropy = -475.43455206 energy(sigma->0) = -475.43214652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2933520E+02 (-0.1259568E+02)
number of electron 326.0000107 magnetization
augmentation part 9.4925770 magnetization
Broyden mixing:
rms(total) = 0.24885E+01 rms(broyden)= 0.24876E+01
rms(prec ) = 0.25150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38038.72225251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34457182
PAW double counting = 19918.41379442 -19248.97790294
entropy T*S EENTRO = 0.00418466
eigenvalues EBANDS = -2707.65279806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09574352 eV
energy without entropy = -446.09992818 energy(sigma->0) = -446.09713840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1628831E+00 (-0.1589557E+01)
number of electron 326.0000108 magnetization
augmentation part 8.9321676 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01
rms(prec ) = 0.10753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38107.64460339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23250638
PAW double counting = 28315.40702092 -27646.04286183
entropy T*S EENTRO = 0.00346135
eigenvalues EBANDS = -2644.70880921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25862666 eV
energy without entropy = -446.26208802 energy(sigma->0) = -446.25978045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5046289E+00 (-0.1815287E+00)
number of electron 326.0000108 magnetization
augmentation part 9.1528696 magnetization
Broyden mixing:
rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00
rms(prec ) = 0.46323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
1.0401 1.0401 2.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38122.68202976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15863847
PAW double counting = 31660.24022121 -30990.64393105
entropy T*S EENTRO = 0.00327554
eigenvalues EBANDS = -2631.32483131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75399781 eV
energy without entropy = -445.75727335 energy(sigma->0) = -445.75508966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5043830E-01 (-0.5191557E-01)
number of electron 326.0000108 magnetization
augmentation part 9.2119502 magnetization
Broyden mixing:
rms(total) = 0.85122E-01 rms(broyden)= 0.85089E-01
rms(prec ) = 0.90420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
2.5024 1.0959 1.0959 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38170.01664684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31894585
PAW double counting = 34726.54330195 -34057.15841658
entropy T*S EENTRO = 0.00330342
eigenvalues EBANDS = -2587.88870642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70355951 eV
energy without entropy = -445.70686293 energy(sigma->0) = -445.70466065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8604764E-02 (-0.1283127E-01)
number of electron 326.0000108 magnetization
augmentation part 9.1683351 magnetization
Broyden mixing:
rms(total) = 0.50086E-01 rms(broyden)= 0.50042E-01
rms(prec ) = 0.53713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.3879 1.7752 0.9907 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38181.13970697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07911471
PAW double counting = 35113.34098643 -34443.91172486
entropy T*S EENTRO = 0.00329401
eigenvalues EBANDS = -2577.57878671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71216428 eV
energy without entropy = -445.71545829 energy(sigma->0) = -445.71326228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4262930E-02 (-0.2003612E-02)
number of electron 326.0000108 magnetization
augmentation part 9.1828011 magnetization
Broyden mixing:
rms(total) = 0.18150E-01 rms(broyden)= 0.18135E-01
rms(prec ) = 0.21848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.5363 1.9766 1.1351 0.9670 1.0524 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38180.09222973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94131661
PAW double counting = 34961.52804778 -34291.97493523
entropy T*S EENTRO = 0.00327578
eigenvalues EBANDS = -2578.61656153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71642721 eV
energy without entropy = -445.71970298 energy(sigma->0) = -445.71751913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2422011E-02 (-0.5688914E-03)
number of electron 326.0000108 magnetization
augmentation part 9.1856418 magnetization
Broyden mixing:
rms(total) = 0.11240E-01 rms(broyden)= 0.11236E-01
rms(prec ) = 0.14397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
2.7842 2.4501 0.9485 1.1168 1.1168 1.0555 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38182.94715896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11561842
PAW double counting = 34967.63838811 -34298.08670449
entropy T*S EENTRO = 0.00327436
eigenvalues EBANDS = -2575.93692577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71884922 eV
energy without entropy = -445.72212357 energy(sigma->0) = -445.71994067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2427406E-02 (-0.3396595E-03)
number of electron 326.0000108 magnetization
augmentation part 9.1788994 magnetization
Broyden mixing:
rms(total) = 0.69470E-02 rms(broyden)= 0.69398E-02
rms(prec ) = 0.91716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
2.6847 2.2812 1.0622 1.0622 1.1131 1.1131 1.0037 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.02768919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22169579
PAW double counting = 34951.50244657 -34281.94648969
entropy T*S EENTRO = 0.00326923
eigenvalues EBANDS = -2573.96916843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72127662 eV
energy without entropy = -445.72454585 energy(sigma->0) = -445.72236637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8132575E-03 (-0.5497052E-04)
number of electron 326.0000108 magnetization
augmentation part 9.1816745 magnetization
Broyden mixing:
rms(total) = 0.48608E-02 rms(broyden)= 0.48585E-02
rms(prec ) = 0.72488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.8001 2.2124 1.6362 1.1188 1.1188 1.0276 1.0276 0.9711 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.84805046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21153180
PAW double counting = 34945.21393864 -34275.65948758
entropy T*S EENTRO = 0.00326942
eigenvalues EBANDS = -2574.13795080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72208988 eV
energy without entropy = -445.72535930 energy(sigma->0) = -445.72317969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2040926E-02 (-0.4872065E-04)
number of electron 326.0000108 magnetization
augmentation part 9.1813180 magnetization
Broyden mixing:
rms(total) = 0.30628E-02 rms(broyden)= 0.30604E-02
rms(prec ) = 0.48327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
3.4219 2.4289 2.2422 1.0124 1.0124 1.0733 1.0733 1.1476 0.8895 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.43075131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24327330
PAW double counting = 34934.52151828 -34264.97842603
entropy T*S EENTRO = 0.00326893
eigenvalues EBANDS = -2573.57767308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72413081 eV
energy without entropy = -445.72739974 energy(sigma->0) = -445.72522045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2252164E-02 (-0.3975938E-04)
number of electron 326.0000108 magnetization
augmentation part 9.1823493 magnetization
Broyden mixing:
rms(total) = 0.28340E-02 rms(broyden)= 0.28327E-02
rms(prec ) = 0.35219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
3.9758 2.6073 2.3384 1.0124 1.0124 1.0635 1.0635 1.1087 1.1087 0.9015
0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.56819112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24744410
PAW double counting = 34922.06328257 -34252.52065822
entropy T*S EENTRO = 0.00326738
eigenvalues EBANDS = -2573.44618679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72638297 eV
energy without entropy = -445.72965035 energy(sigma->0) = -445.72747210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1090246E-02 (-0.2974861E-04)
number of electron 326.0000108 magnetization
augmentation part 9.1840508 magnetization
Broyden mixing:
rms(total) = 0.21354E-02 rms(broyden)= 0.21337E-02
rms(prec ) = 0.24823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
4.2473 2.5910 2.3525 1.1903 1.1903 1.0627 1.0627 1.0658 0.9959 0.9959
0.8712 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.36099849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24182994
PAW double counting = 34926.79018963 -34257.24463360
entropy T*S EENTRO = 0.00326730
eigenvalues EBANDS = -2573.65178709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72747322 eV
energy without entropy = -445.73074051 energy(sigma->0) = -445.72856232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4206947E-03 (-0.1072971E-04)
number of electron 326.0000108 magnetization
augmentation part 9.1834939 magnetization
Broyden mixing:
rms(total) = 0.18817E-02 rms(broyden)= 0.18801E-02
rms(prec ) = 0.21102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
5.1859 2.7441 2.1929 2.1929 1.0205 1.0205 1.0131 1.0131 1.1360 1.0076
1.0076 0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.25178021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24401605
PAW double counting = 34936.38964706 -34266.84399735
entropy T*S EENTRO = 0.00326728
eigenvalues EBANDS = -2573.76370585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72789391 eV
energy without entropy = -445.73116119 energy(sigma->0) = -445.72898301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3030759E-03 (-0.4707783E-05)
number of electron 326.0000108 magnetization
augmentation part 9.1831936 magnetization
Broyden mixing:
rms(total) = 0.11615E-02 rms(broyden)= 0.11611E-02
rms(prec ) = 0.12958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
6.1345 2.9802 2.3552 2.3552 1.0432 1.0432 0.9822 0.9822 0.9689 0.9689
0.9309 0.9309 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38185.07579459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24209894
PAW double counting = 34941.33261431 -34271.78742395
entropy T*S EENTRO = 0.00326759
eigenvalues EBANDS = -2573.93761839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72819699 eV
energy without entropy = -445.73146458 energy(sigma->0) = -445.72928618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1041707E-03 (-0.3628518E-05)
number of electron 326.0000108 magnetization
augmentation part 9.1829906 magnetization
Broyden mixing:
rms(total) = 0.70915E-03 rms(broyden)= 0.70836E-03
rms(prec ) = 0.79153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
6.4334 3.0759 2.3615 2.3615 1.0274 1.0274 1.0216 1.0216 1.0917 1.0917
0.9804 0.9804 0.9357 0.9357 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.93755174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23976060
PAW double counting = 34942.25670877 -34272.71128569
entropy T*S EENTRO = 0.00326775
eigenvalues EBANDS = -2574.07385994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72830116 eV
energy without entropy = -445.73156891 energy(sigma->0) = -445.72939041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4690673E-04 (-0.8279644E-06)
number of electron 326.0000108 magnetization
augmentation part 9.1830254 magnetization
Broyden mixing:
rms(total) = 0.43699E-03 rms(broyden)= 0.43674E-03
rms(prec ) = 0.50946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
7.0280 3.0517 2.4011 2.4011 1.3363 1.3363 1.0173 1.0173 1.0386 1.0386
0.9441 0.9441 0.9104 0.9104 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.84636733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23834280
PAW double counting = 34940.96897484 -34271.42285469
entropy T*S EENTRO = 0.00326775
eigenvalues EBANDS = -2574.16437054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72834807 eV
energy without entropy = -445.73161582 energy(sigma->0) = -445.72943732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4240838E-04 (-0.3778716E-06)
number of electron 326.0000108 magnetization
augmentation part 9.1830230 magnetization
Broyden mixing:
rms(total) = 0.33850E-03 rms(broyden)= 0.33840E-03
rms(prec ) = 0.39407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
7.2833 3.2657 2.5495 2.1490 2.1490 1.0010 1.0010 1.0334 1.0334 1.0735
1.0735 1.0456 1.0456 0.9244 0.9244 0.8959 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.76801542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23836114
PAW double counting = 34939.25268557 -34269.70656499
entropy T*S EENTRO = 0.00326773
eigenvalues EBANDS = -2574.24278360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72839047 eV
energy without entropy = -445.73165820 energy(sigma->0) = -445.72947972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3483070E-04 (-0.2173067E-06)
number of electron 326.0000108 magnetization
augmentation part 9.1829728 magnetization
Broyden mixing:
rms(total) = 0.21622E-03 rms(broyden)= 0.21617E-03
rms(prec ) = 0.25024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
7.5991 3.6618 2.7120 2.2792 2.2792 1.0312 1.0312 1.2110 1.2110 1.1764
0.9441 0.9441 1.0001 1.0001 0.9503 0.9503 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.68264323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23867473
PAW double counting = 34938.52778691 -34268.98225818
entropy T*S EENTRO = 0.00326769
eigenvalues EBANDS = -2574.32791232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72842531 eV
energy without entropy = -445.73169299 energy(sigma->0) = -445.72951453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1877175E-04 (-0.4131132E-06)
number of electron 326.0000108 magnetization
augmentation part 9.1829372 magnetization
Broyden mixing:
rms(total) = 0.22712E-03 rms(broyden)= 0.22689E-03
rms(prec ) = 0.24320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
7.6479 3.7437 2.7570 2.2868 2.2868 1.0178 1.0178 1.1705 1.1705 0.9465
0.9465 1.0782 0.9849 0.9849 0.9753 0.9753 0.8473 0.8473 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.61059961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23821914
PAW double counting = 34938.26725391 -34268.72194550
entropy T*S EENTRO = 0.00326764
eigenvalues EBANDS = -2574.39929876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72844408 eV
energy without entropy = -445.73171171 energy(sigma->0) = -445.72953329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3384594E-05 (-0.1005781E-06)
number of electron 326.0000108 magnetization
augmentation part 9.1829372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23470.61278490
-Hartree energ DENC = -38184.59572129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23801388
PAW double counting = 34938.16846752 -34268.62289674
entropy T*S EENTRO = 0.00326763
eigenvalues EBANDS = -2574.41423756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72844746 eV
energy without entropy = -445.73171509 energy(sigma->0) = -445.72953667
--------------------------------------------------------------------------------------------------------
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 -89.2927 2 -89.3280 3 -89.2838 4 -89.3105 5 -89.6181
6 -89.5748 7 -89.2117 8 -89.6426 9 -89.1995 10 -89.6344
11 -91.4422 12 -89.2490 13 -89.3077 14 -89.2675 15 -89.3558
16 -89.5875 17 -89.5614 18 -89.3317 19 -89.6380 20 -89.3424
21 -89.6451 22 -89.2829 23 -89.3619 24 -89.2892 25 -89.3062
26 -89.8108 27 -89.5766 28 -89.1657 29 -89.6454 30 -89.1980
31 -89.6387 32 -89.2632 33 -89.3080 34 -89.2650 35 -89.3594
36 -89.5179 37 -89.8347 38 -89.3768 39 -89.6311 40 -89.3926
41 -89.6452 42 -91.3398 43 -76.9674 44 -76.4817 45 -76.4569
46 -76.4566 47 -76.4536 48 -76.3646 49 -76.4561 50 -76.4577
51 -76.4657 52 -76.4429 53 -76.4481 54 -76.4590 55 -76.4839
56 -76.8878 57 -76.4621 58 -76.4518 59 -39.6976 60 -39.7693
61 -39.7997 62 -39.7041 63 -40.4365 64 -39.8024 65 -39.7706
66 -40.5415 67 -39.6030 68 -39.7808 69 -39.8016 70 -39.6825
71 -39.7989 72 -39.7658 73 -39.3258 74 -71.0628 75 -81.5196
76 -81.3645 77 -81.3491 78 -81.8800 79 -79.1448 80 -81.9230
E-fermi : -0.0785 XC(G=0): -5.5268 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3659 2.00000
2 -26.1272 2.00000
3 -25.8470 2.00000
4 -25.4497 2.00000
5 -25.3744 2.00000
6 -23.4479 2.00000
7 -21.2604 2.00000
8 -21.1892 2.00000
9 -21.1459 2.00000
10 -21.0749 2.00000
11 -20.9161 2.00000
12 -20.7528 2.00000
13 -20.6833 2.00000
14 -20.6641 2.00000
15 -20.6611 2.00000
16 -20.6591 2.00000
17 -20.6580 2.00000
18 -20.6578 2.00000
19 -20.6518 2.00000
20 -20.2225 2.00000
21 -20.1613 2.00000
22 -20.1170 2.00000
23 -16.4922 2.00000
24 -11.8834 2.00000
25 -11.2730 2.00000
26 -11.1004 2.00000
27 -10.8145 2.00000
28 -10.7736 2.00000
29 -10.6262 2.00000
30 -10.3602 2.00000
31 -10.3086 2.00000
32 -10.2087 2.00000
33 -10.0747 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.128 26.691 0.002 0.001 0.000 0.003 0.001 0.000
26.691 37.249 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29718.42178-35139.80725 28891.93261 50.12605 -33.84619 -72.18655
Hartree 34097.80990-28826.61486 32913.28402 10.00717 4.10387 6.91246
E(xc) -1329.04661 -1330.14852 -1327.79155 0.18745 -0.08132 -0.24761
Local -68072.72575 59696.35345-66033.04550 -60.22677 20.33719 42.65466
n-local 905.90912 904.29777 906.12217 0.06957 -1.83005 -1.56680
augment -25.37851 -19.36351 -23.25394 -0.19919 0.73660 3.28465
Kinetic 4562.24748 4552.04573 4508.58039 -0.28089 9.81246 20.61138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7940663 -18.6805381 -19.6151395 -0.3166071 -0.7674373 -0.5378187
in kB 1.3666429 -14.2300343 -14.9419737 -0.2411777 -0.5846009 -0.4096873
external PRESSURE = -9.2684550 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50834 7.79682 0.68982 -0.001078 0.002091 -0.024204
6.51159 9.75255 4.81430 0.008384 0.007553 0.069501
0.76105 7.79022 2.08620 -0.001423 0.011240 0.022853
0.75881 9.71550 3.45545 -0.003344 0.005673 -0.070448
6.56305 13.66756 4.73380 -0.011756 -0.018918 0.015571
0.78663 13.60094 3.33036 -0.065770 -0.036399 -0.097969
6.52211 11.63119 0.69266 -0.019734 -0.025539 0.000006
6.47894 5.82014 4.79023 -0.000666 0.002238 0.014119
0.76070 11.61073 2.07444 0.013206 -0.014381 0.019166
0.73031 5.80441 3.40472 -0.003480 0.004915 -0.010989
2.44587 16.60987 5.65075 -0.058314 0.330942 -0.072875
6.51129 7.79967 6.12967 -0.003390 -0.003159 -0.036521
6.51542 9.72983 10.16189 -0.010929 -0.005460 0.065693
0.76408 7.82980 7.51447 -0.005211 -0.020879 0.031485
0.76682 9.80973 8.80968 0.018910 -0.041466 -0.046152
6.53194 13.63579 10.27198 0.073644 0.005308 0.045275
0.82519 13.70976 8.97404 -0.026845 -0.004869 -0.031401
6.52072 11.73709 6.11740 0.003379 -0.015092 -0.028622
6.47964 5.80420 10.21344 0.001729 0.019214 0.015576
0.76385 11.80771 7.51300 0.008761 -0.069410 0.016317
0.73382 5.83234 8.83308 -0.000109 0.001623 -0.007155
2.67668 7.79075 0.69005 0.002752 0.012147 -0.025256
2.67838 9.76104 4.80429 0.000425 0.043386 0.064187
4.59210 7.79964 2.08788 0.008291 0.002944 0.019461
4.60088 9.72707 3.45742 0.012024 -0.012680 -0.059822
2.71028 13.62124 4.66011 -0.033540 0.023978 0.052677
4.65641 13.63251 3.35312 0.032405 -0.019227 -0.037942
2.70003 11.59575 0.75183 0.015579 -0.004577 -0.056099
2.64585 5.82237 4.78778 0.004779 -0.005592 0.005549
4.62876 11.62798 2.08696 -0.011995 0.013977 0.079393
4.56278 5.81083 3.40521 0.010228 0.007973 -0.009186
2.67410 7.80410 6.12278 0.010526 0.009839 -0.037716
2.67860 9.72757 10.17184 0.013761 -0.004734 0.072548
4.59014 7.81072 7.50687 0.012524 0.003206 0.041486
4.59462 9.77920 8.81699 -0.011555 -0.000660 -0.072321
2.71962 13.57691 10.33577 -0.036753 0.005401 0.043120
4.59917 13.65181 8.93806 -0.003473 0.114005 -0.057558
2.67467 11.74488 6.12112 0.002314 -0.033864 -0.033727
2.64838 5.80063 10.21490 0.005522 0.009605 0.019072
4.59915 11.75814 7.49151 -0.003241 -0.024827 0.032994
4.56285 5.81958 8.83192 0.006846 0.007217 -0.013211
4.60019 16.68676 8.00453 -0.079605 0.098891 -0.029778
2.66044 15.03394 5.57429 0.018350 -0.289757 -0.066746
0.84396 14.94274 2.30157 0.032887 -0.012745 0.029906
2.56499 4.51959 5.86044 -0.005719 -0.008829 0.001281
0.64733 4.49230 2.34311 -0.003900 -0.004436 -0.000396
2.80328 14.92106 0.52064 0.017351 -0.020259 -0.020775
1.07479 15.19833 8.26079 0.136170 -0.193422 0.107623
2.56382 4.49245 0.44349 -0.004022 -0.008666 -0.001763
0.64983 4.54449 7.74266 -0.006735 -0.003643 0.001689
6.57785 14.97632 5.78279 0.064051 0.078626 -0.026570
4.70425 14.96666 2.31909 0.028045 -0.017916 0.047654
6.39552 4.51643 5.86211 -0.002720 -0.006759 -0.002480
4.48119 4.49982 2.34171 -0.004668 0.002461 0.001929
6.58969 14.96265 0.48069 0.019422 0.003551 -0.038672
4.53163 15.08650 8.05354 -0.029675 -0.157557 0.109061
6.39654 4.49439 0.44073 -0.000190 0.006909 -0.003746
4.48127 4.52764 7.74594 -0.002324 -0.000058 0.005193
0.08696 15.02741 1.63738 -0.023824 0.002836 0.022036
7.15436 4.44010 6.51669 0.005278 0.005056 0.001740
1.40439 4.40600 1.68930 0.006461 0.009590 0.000901
2.02297 15.04044 1.14759 -0.003106 -0.019388 0.015855
0.32819 15.66945 7.86051 -0.238277 0.110267 -0.096659
7.15323 4.40830 1.09511 0.004703 0.008717 -0.001223
1.41082 4.45530 7.09201 0.006253 0.013165 0.000541
7.13018 15.75399 5.56994 -0.145440 -0.062606 -0.007239
3.93537 15.03824 1.66270 -0.011874 -0.005666 0.009351
3.32478 4.43471 6.51229 0.006039 0.011765 0.004907
5.23821 4.41426 1.68767 0.003915 0.007390 0.001489
5.83083 15.04903 1.14253 -0.008796 -0.012471 0.015980
3.32122 4.40991 1.09754 0.003937 0.004706 0.000418
5.24110 4.44471 7.09293 0.005844 0.005075 0.002319
3.29107 19.14854 7.11711 0.045136 0.523073 -0.007563
3.68126 17.38500 6.64799 -0.131440 -0.001917 0.167187
6.09560 17.18860 7.79073 0.073463 -0.033794 0.203757
2.47294 17.28666 4.21562 0.030514 0.016175 0.010473
4.03214 17.32879 9.34197 -0.041827 -0.019661 -0.088120
0.98579 16.94942 6.22997 0.130926 0.114738 -0.037943
3.25855 20.10521 7.25303 -0.035571 -0.553060 -0.046728
4.69992 17.64181 5.62823 0.187582 0.126876 -0.201761
-----------------------------------------------------------------------------------
total drift: 0.046965 0.008207 0.025741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7284474618 eV
energy without entropy= -445.7317150947 energy(sigma->0) = -445.72953667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.720
5 0.705 0.924 0.155 1.784
6 0.708 0.934 0.150 1.792
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.630 0.958 0.491 2.079
12 0.724 0.931 0.058 1.712
13 0.722 0.935 0.063 1.720
14 0.724 0.927 0.057 1.708
15 0.722 0.926 0.061 1.710
16 0.708 0.928 0.149 1.786
17 0.706 0.926 0.158 1.790
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.915 0.151 1.774
27 0.708 0.928 0.150 1.786
28 0.723 0.950 0.061 1.735
29 0.706 0.916 0.148 1.770
30 0.723 0.944 0.060 1.727
31 0.706 0.916 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.063 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.928 0.061 1.711
36 0.708 0.937 0.150 1.795
37 0.706 0.910 0.150 1.766
38 0.722 0.926 0.057 1.706
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.627 0.954 0.489 2.071
43 1.237 2.978 0.005 4.220
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.939 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.246 2.935 0.010 4.191
52 1.247 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.971 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.144
74 0.998 2.042 0.019 3.060
75 1.474 3.752 0.006 5.232
76 1.475 3.749 0.006 5.230
77 1.476 3.746 0.006 5.228
78 1.473 3.754 0.005 5.233
79 1.472 3.740 0.007 5.219
80 1.494 3.638 0.010 5.141
--------------------------------------------------
tot 61.80 110.52 5.00 177.33
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 715.029
User time (sec): 713.381
System time (sec): 1.648
Elapsed time (sec): 715.153
Maximum memory used (kb): 1573048.
Average memory used (kb): N/A
Minor page faults: 168103
Major page faults: 0
Voluntary context switches: 7803