./iterations/neb0_image08_iter57_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:57:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.516- 76 1.62 80 1.69 43 1.69 78 1.75 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.589 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.363 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.590 0.209- 59 1.01 6 1.67
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 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.124 0.603 0.778- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.596 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 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 0.091 0.624 0.704- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.623 0.523- 51 0.99
67 0.514 0.595 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 0.595 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 0.433 0.754 0.661- 79 0.96
74 0.436 0.689 0.653- 42 1.70 11 1.75
75 0.784 0.680 0.717- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.553 0.678 0.888- 42 1.60
78 0.141 0.663 0.574- 11 1.75
79 0.436 0.792 0.658- 73 0.96
80 0.558 0.675 0.465- 11 1.69
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)
0.849420760 0.307629520 0.062842160
0.849895170 0.385158480 0.444538180
0.099430190 0.307422330 0.192864720
0.099775080 0.383454420 0.318132990
0.859392890 0.541864640 0.438652390
0.105255710 0.538342550 0.306556320
0.850748160 0.458625300 0.065919980
0.845563780 0.229734970 0.442253170
0.100517290 0.458889930 0.194338330
0.095443300 0.228983750 0.313765640
0.353471360 0.661936350 0.515709030
0.849704000 0.307970350 0.564959200
0.850082410 0.384183500 0.938703960
0.099803330 0.309212080 0.694212440
0.100425670 0.387799720 0.812255840
0.850775910 0.537358620 0.951089930
0.101975430 0.543004110 0.822974070
0.850887230 0.464097590 0.561592040
0.845614240 0.228996530 0.942659470
0.100585840 0.466798130 0.691791060
0.095824340 0.230160430 0.814832080
0.349177370 0.307626110 0.062770080
0.349386110 0.386191570 0.444912630
0.599137110 0.307780290 0.192820060
0.599647640 0.383796790 0.318570050
0.357243860 0.542283010 0.434194210
0.609712770 0.539481710 0.308072720
0.351966150 0.458400290 0.067865370
0.345419300 0.229800160 0.442091000
0.602982570 0.459553020 0.195458460
0.595520740 0.229320010 0.313868050
0.349097440 0.308424970 0.564162260
0.350066630 0.384273470 0.939487870
0.599058630 0.308434940 0.693580210
0.599668810 0.386502680 0.812419990
0.351597110 0.536646840 0.953185590
0.599307110 0.540666380 0.821535880
0.350384060 0.465339760 0.561175210
0.345777150 0.228984480 0.942786770
0.600156480 0.464806060 0.691553790
0.595556350 0.229705850 0.814606080
0.588836120 0.661807290 0.748230170
0.362559570 0.595153730 0.518463200
0.112105710 0.589530760 0.208939710
0.334672390 0.178339430 0.540654470
0.084326880 0.177277840 0.215952140
0.364218810 0.588846230 0.047188070
0.124178970 0.603494300 0.778060830
0.334479800 0.177466740 0.041087960
0.084630910 0.179509140 0.714066520
0.869530250 0.591381850 0.535772670
0.616001770 0.590940130 0.211033420
0.834391630 0.178337130 0.540935180
0.584658790 0.177687190 0.215826190
0.860894340 0.589748150 0.044804540
0.595810020 0.596372930 0.746181510
0.834560190 0.177456880 0.040908230
0.584576080 0.178845780 0.714458620
0.011587590 0.593739070 0.149502220
0.933546610 0.175107790 0.601173940
0.183290950 0.173716890 0.155796450
0.263541780 0.594171320 0.106242900
0.090854790 0.623966650 0.703634820
0.933543530 0.173848410 0.101036400
0.184139660 0.175735380 0.654273130
0.943555140 0.623001030 0.522623990
0.513942040 0.595016640 0.152728960
0.433790050 0.174741110 0.600763870
0.683660290 0.174110470 0.155695390
0.761451510 0.594681720 0.105344690
0.433487670 0.173960230 0.101234100
0.683879860 0.175335840 0.654405180
0.433470110 0.753690230 0.660503470
0.436175780 0.688545490 0.653063450
0.783592980 0.679933220 0.717124940
0.275447000 0.681220180 0.384191060
0.552506890 0.678316880 0.888419640
0.140683940 0.663033990 0.574386020
0.436234420 0.791505350 0.658483390
0.557772410 0.675219220 0.465300640
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)
0.84942076 0.30762952 0.06284216
0.84989517 0.38515848 0.44453818
0.09943019 0.30742233 0.19286472
0.09977508 0.38345442 0.31813299
0.85939289 0.54186464 0.43865239
0.10525571 0.53834255 0.30655632
0.85074816 0.45862530 0.06591998
0.84556378 0.22973497 0.44225317
0.10051729 0.45888993 0.19433833
0.09544330 0.22898375 0.31376564
0.35347136 0.66193635 0.51570903
0.84970400 0.30797035 0.56495920
0.85008241 0.38418350 0.93870396
0.09980333 0.30921208 0.69421244
0.10042567 0.38779972 0.81225584
0.85077591 0.53735862 0.95108993
0.10197543 0.54300411 0.82297407
0.85088723 0.46409759 0.56159204
0.84561424 0.22899653 0.94265947
0.10058584 0.46679813 0.69179106
0.09582434 0.23016043 0.81483208
0.34917737 0.30762611 0.06277008
0.34938611 0.38619157 0.44491263
0.59913711 0.30778029 0.19282006
0.59964764 0.38379679 0.31857005
0.35724386 0.54228301 0.43419421
0.60971277 0.53948171 0.30807272
0.35196615 0.45840029 0.06786537
0.34541930 0.22980016 0.44209100
0.60298257 0.45955302 0.19545846
0.59552074 0.22932001 0.31386805
0.34909744 0.30842497 0.56416226
0.35006663 0.38427347 0.93948787
0.59905863 0.30843494 0.69358021
0.59966881 0.38650268 0.81241999
0.35159711 0.53664684 0.95318559
0.59930711 0.54066638 0.82153588
0.35038406 0.46533976 0.56117521
0.34577715 0.22898448 0.94278677
0.60015648 0.46480606 0.69155379
0.59555635 0.22970585 0.81460608
0.58883612 0.66180729 0.74823017
0.36255957 0.59515373 0.51846320
0.11210571 0.58953076 0.20893971
0.33467239 0.17833943 0.54065447
0.08432688 0.17727784 0.21595214
0.36421881 0.58884623 0.04718807
0.12417897 0.60349430 0.77806083
0.33447980 0.17746674 0.04108796
0.08463091 0.17950914 0.71406652
0.86953025 0.59138185 0.53577267
0.61600177 0.59094013 0.21103342
0.83439163 0.17833713 0.54093518
0.58465879 0.17768719 0.21582619
0.86089434 0.58974815 0.04480454
0.59581002 0.59637293 0.74618151
0.83456019 0.17745688 0.04090823
0.58457608 0.17884578 0.71445862
0.01158759 0.59373907 0.14950222
0.93354661 0.17510779 0.60117394
0.18329095 0.17371689 0.15579645
0.26354178 0.59417132 0.10624290
0.09085479 0.62396665 0.70363482
0.93354353 0.17384841 0.10103640
0.18413966 0.17573538 0.65427313
0.94355514 0.62300103 0.52262399
0.51394204 0.59501664 0.15272896
0.43379005 0.17474111 0.60076387
0.68366029 0.17411047 0.15569539
0.76145151 0.59468172 0.10534469
0.43348767 0.17396023 0.10123410
0.68387986 0.17533584 0.65440518
0.43347011 0.75369023 0.66050347
0.43617578 0.68854549 0.65306345
0.78359298 0.67993322 0.71712494
0.27544700 0.68122018 0.38419106
0.55250689 0.67831688 0.88841964
0.14068394 0.66303399 0.57438602
0.43623442 0.79150535 0.65848339
0.55777241 0.67521922 0.46530064
position of ions in cartesian coordinates (Angst):
6.50919623 7.79108675 0.68103683
6.51283168 9.75460070 4.81757584
0.76194349 7.78583941 2.09012512
0.76458642 9.71144333 3.44768993
6.58561366 13.72337225 4.75379000
0.80658503 13.63417109 3.32223054
6.51936822 11.61523607 0.71439196
6.47963980 5.81831380 4.79281259
0.77027404 11.62193815 2.10609501
0.73139155 5.79928825 3.40035982
2.70868638 16.76433239 5.58887284
6.51136672 7.79971868 6.12260974
6.51426652 9.72990816 10.17297888
0.76480290 7.83116698 7.52336071
0.76957195 9.82149327 8.80262772
6.51958088 13.60925188 10.30720885
0.78144792 13.75223069 8.91878397
6.52043393 11.75382838 6.08611895
6.48002648 5.79961192 10.21584577
0.77079935 11.82222280 7.49711958
0.73431150 5.82908908 8.83054711
2.67578110 7.79100039 0.68025568
2.67738070 9.78076494 4.82163385
4.59124759 7.79490518 2.08964112
4.59515983 9.72011426 3.45242646
2.73759542 13.73396797 4.70547554
4.67228993 13.66302168 3.33866417
2.69715180 11.60953742 0.73547466
2.64698264 5.81996481 4.79105511
4.62071573 11.63873170 2.11823415
4.56353498 5.80780444 3.40146966
2.67516859 7.81123248 6.11397309
2.68259559 9.73218676 10.18147431
4.59064619 7.81148498 7.51650907
4.59532206 9.78864417 8.80440666
2.69432381 13.59122520 10.32992007
4.59255031 13.69302487 8.90319793
2.68502809 11.78528783 6.08160166
2.64972488 5.79930674 10.21722535
4.59905912 11.77177124 7.49454823
4.56380787 5.81757630 8.82809789
4.51231007 16.76106379 8.10876489
2.77833024 15.07298240 5.61872050
0.85907727 14.93057393 2.26433396
2.56462799 4.51666007 5.85921306
0.64620531 4.48977403 2.34032949
2.79104516 14.91323739 0.51138938
0.95159587 15.28421734 8.43204751
2.56315216 4.49455815 0.44528091
0.64853513 4.54628438 7.73852453
6.66329726 14.97745501 5.80630773
4.72048316 14.96626792 2.28702404
6.39402650 4.51660182 5.86225519
4.48029877 4.50014131 2.33896454
6.59711942 14.93607960 0.48555845
4.56575176 15.10386010 8.08656303
6.39531819 4.49430843 0.44333312
4.47966496 4.52948399 7.74277382
0.08879686 15.03715443 1.62019443
7.15386103 4.43481491 6.51507829
1.40457688 4.39958870 1.68840664
2.01954701 15.04810168 1.15138193
0.69622934 15.80270417 7.62547349
7.15383742 4.40291960 1.09495774
1.41108063 4.45070938 7.09052802
7.23055739 15.77824869 5.66381206
3.93838925 15.06951043 1.65516345
3.32417653 4.42552830 6.51063426
5.23895717 4.40955659 1.68731142
5.83507907 15.06102818 1.14164780
3.32185936 4.40575158 1.09710026
5.24063976 4.44059055 7.09195908
3.32172480 19.08810950 7.15804784
3.34245862 17.43824079 7.07741840
6.00475137 17.22012472 7.77166943
2.11077791 17.25271852 4.16357841
4.23391555 17.17918897 9.62803463
1.07807510 16.79213144 6.22477064
3.34290798 20.04582280 7.13615570
4.27426576 17.10073701 5.04258401
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2347
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103007E+04 (-0.1160354E+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 = 23811.69580453
-Hartree energ DENC = -37986.10125293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13918403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01047646
eigenvalues EBANDS = -532.82444237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.00712260 eV
energy without entropy = 2102.99664614 energy(sigma->0) = 2103.00363045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2245102E+04 (-0.2154696E+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 = 23811.69580453
-Hartree energ DENC = -37986.10125293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13918403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01816636
eigenvalues EBANDS = -2777.93397695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09472208 eV
energy without entropy = -142.11288844 energy(sigma->0) = -142.10077753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240784E+03 (-0.3207919E+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 = 23811.69580453
-Hartree energ DENC = -37986.10125293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13918403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02276785
eigenvalues EBANDS = -3101.97145861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.17313795 eV
energy without entropy = -466.15037009 energy(sigma->0) = -466.16554866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1276131E+02 (-0.1270983E+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 = 23811.69580453
-Hartree energ DENC = -37986.10125293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13918403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02560101
eigenvalues EBANDS = -3114.72993171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93444420 eV
energy without entropy = -478.90884319 energy(sigma->0) = -478.92591053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4683934E+00 (-0.4681640E+00)
number of electron 326.0000160 magnetization
augmentation part 12.2173951 magnetization
Broyden mixing:
rms(total) = 0.42733E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -37986.10125293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13918403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02568787
eigenvalues EBANDS = -3115.19823820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.40283756 eV
energy without entropy = -479.37714969 energy(sigma->0) = -479.39427493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3179552E+02 (-0.1437885E+02)
number of electron 326.0000145 magnetization
augmentation part 9.4482698 magnetization
Broyden mixing:
rms(total) = 0.27077E+01 rms(broyden)= 0.27058E+01
rms(prec ) = 0.27666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38392.75554794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45559224
PAW double counting = 19898.79954901 -19229.85493927
entropy T*S EENTRO = 0.01611722
eigenvalues EBANDS = -2696.84576777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.60731778 eV
energy without entropy = -447.62343500 energy(sigma->0) = -447.61269019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7751633E+00 (-0.5897428E+01)
number of electron 326.0000143 magnetization
augmentation part 9.1224160 magnetization
Broyden mixing:
rms(total) = 0.13680E+01 rms(broyden)= 0.13663E+01
rms(prec ) = 0.14375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
1.1991 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38446.12273567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49360170
PAW double counting = 26855.95407860 -26187.05679373
entropy T*S EENTRO = -0.01489252
eigenvalues EBANDS = -2648.21341821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.38248110 eV
energy without entropy = -448.36758858 energy(sigma->0) = -448.37751692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1484346E+01 (-0.8604405E+00)
number of electron 326.0000145 magnetization
augmentation part 9.0217290 magnetization
Broyden mixing:
rms(total) = 0.99962E+00 rms(broyden)= 0.99718E+00
rms(prec ) = 0.10791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.2808 1.2808 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38453.57113539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07994400
PAW double counting = 30814.46541149 -30145.18521294
entropy T*S EENTRO = 0.00459678
eigenvalues EBANDS = -2642.26941814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89813547 eV
energy without entropy = -446.90273225 energy(sigma->0) = -446.89966773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4280918E+00 (-0.1420143E+01)
number of electron 326.0000147 magnetization
augmentation part 9.4234362 magnetization
Broyden mixing:
rms(total) = 0.55454E+00 rms(broyden)= 0.55035E+00
rms(prec ) = 0.64168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.2119 0.9624 0.9624 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38470.06047452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37370192
PAW double counting = 32856.10283742 -32186.63401374
entropy T*S EENTRO = -0.01354863
eigenvalues EBANDS = -2626.81622484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.47004366 eV
energy without entropy = -446.45649503 energy(sigma->0) = -446.46552745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4256430E+00 (-0.8520772E-01)
number of electron 326.0000146 magnetization
augmentation part 9.1128856 magnetization
Broyden mixing:
rms(total) = 0.57145E+00 rms(broyden)= 0.56759E+00
rms(prec ) = 0.64437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.2742 1.0465 1.0465 0.7003 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38500.45007771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42090778
PAW double counting = 34945.18910177 -34275.94869791
entropy T*S EENTRO = -0.00920128
eigenvalues EBANDS = -2598.82411206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04440068 eV
energy without entropy = -446.03519940 energy(sigma->0) = -446.04133359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2149497E+00 (-0.3532377E+00)
number of electron 326.0000146 magnetization
augmentation part 9.3168806 magnetization
Broyden mixing:
rms(total) = 0.36561E+00 rms(broyden)= 0.36100E+00
rms(prec ) = 0.42165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.3094 1.3115 0.9510 0.9510 0.5326 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38506.04492967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73503961
PAW double counting = 34995.89530383 -34326.56397389
entropy T*S EENTRO = -0.03967175
eigenvalues EBANDS = -2593.38889781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82945095 eV
energy without entropy = -445.78977920 energy(sigma->0) = -445.81622704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3710595E-01 (-0.1374830E+00)
number of electron 326.0000145 magnetization
augmentation part 9.1545287 magnetization
Broyden mixing:
rms(total) = 0.24134E+00 rms(broyden)= 0.23865E+00
rms(prec ) = 0.26984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.1693 1.7571 0.8862 0.8862 0.9599 0.5195 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.72566779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91687507
PAW double counting = 34981.30245935 -34311.94488899
entropy T*S EENTRO = -0.04803646
eigenvalues EBANDS = -2594.87076490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79234500 eV
energy without entropy = -445.74430854 energy(sigma->0) = -445.77633285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6568951E-02 (-0.7288938E-01)
number of electron 326.0000146 magnetization
augmentation part 9.2900858 magnetization
Broyden mixing:
rms(total) = 0.24406E+00 rms(broyden)= 0.24227E+00
rms(prec ) = 0.28172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.3775 2.3775 0.9052 0.9052 0.8691 0.8691 0.4617 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.20624018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82516711
PAW double counting = 34803.61817716 -34134.16717377
entropy T*S EENTRO = -0.06624817
eigenvalues EBANDS = -2595.38027483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79891395 eV
energy without entropy = -445.73266578 energy(sigma->0) = -445.77683123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3094257E-01 (-0.2642391E-01)
number of electron 326.0000146 magnetization
augmentation part 9.2130603 magnetization
Broyden mixing:
rms(total) = 0.53097E-01 rms(broyden)= 0.49989E-01
rms(prec ) = 0.56959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.7023 2.5091 1.1283 0.8788 0.8788 0.8746 0.8746 0.4492 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.86692241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91634906
PAW double counting = 34695.24841484 -34025.77165839
entropy T*S EENTRO = -0.07483952
eigenvalues EBANDS = -2595.79699368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76797138 eV
energy without entropy = -445.69313186 energy(sigma->0) = -445.74302488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6314149E-02 (-0.1389351E-02)
number of electron 326.0000146 magnetization
augmentation part 9.2206549 magnetization
Broyden mixing:
rms(total) = 0.44830E-01 rms(broyden)= 0.44719E-01
rms(prec ) = 0.51175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.7644 2.4767 1.2282 0.9073 0.9073 0.8039 0.8039 0.6902 0.4583 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.71900751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95542091
PAW double counting = 34636.47934233 -33966.97552074
entropy T*S EENTRO = -0.07563641
eigenvalues EBANDS = -2596.01656284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77428553 eV
energy without entropy = -445.69864912 energy(sigma->0) = -445.74907339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1258833E-03 (-0.3948358E-03)
number of electron 326.0000146 magnetization
augmentation part 9.2271754 magnetization
Broyden mixing:
rms(total) = 0.23118E-01 rms(broyden)= 0.23091E-01
rms(prec ) = 0.26848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.9380 2.4227 1.3348 0.9923 0.9923 0.8791 0.7739 0.7739 0.2918 0.4493
0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.08157019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98234389
PAW double counting = 34635.54271472 -33966.04102098
entropy T*S EENTRO = -0.07695990
eigenvalues EBANDS = -2595.67734593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77415965 eV
energy without entropy = -445.69719975 energy(sigma->0) = -445.74850635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1544371E-02 (-0.1700138E-03)
number of electron 326.0000146 magnetization
augmentation part 9.2313288 magnetization
Broyden mixing:
rms(total) = 0.99616E-02 rms(broyden)= 0.96792E-02
rms(prec ) = 0.12758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.9375 2.2479 2.2479 0.9146 0.9146 0.9190 0.9190 0.7692 0.7692 0.2919
0.4528 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.42886850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01149097
PAW double counting = 34635.57196008 -33966.07419980
entropy T*S EENTRO = -0.07868494
eigenvalues EBANDS = -2595.35508057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77570402 eV
energy without entropy = -445.69701909 energy(sigma->0) = -445.74947571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2551687E-02 (-0.3893552E-04)
number of electron 326.0000146 magnetization
augmentation part 9.2302386 magnetization
Broyden mixing:
rms(total) = 0.76594E-02 rms(broyden)= 0.76534E-02
rms(prec ) = 0.98940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
3.2513 2.4576 2.4206 0.9648 0.9648 1.0703 1.0703 0.7884 0.7884 0.7907
0.2919 0.4527 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.45400209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02720878
PAW double counting = 34643.55019820 -33974.05996830
entropy T*S EENTRO = -0.07873542
eigenvalues EBANDS = -2595.34063562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77825571 eV
energy without entropy = -445.69952029 energy(sigma->0) = -445.75201057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2455735E-02 (-0.6060616E-04)
number of electron 326.0000146 magnetization
augmentation part 9.2350144 magnetization
Broyden mixing:
rms(total) = 0.21813E-01 rms(broyden)= 0.21777E-01
rms(prec ) = 0.25438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
3.2292 2.4829 2.4829 1.1404 1.1404 0.9955 0.9955 0.7957 0.7957 0.2919
0.8571 0.4526 0.7122 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38504.07471982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01731308
PAW double counting = 34630.59267880 -33961.10227590
entropy T*S EENTRO = -0.07930837
eigenvalues EBANDS = -2595.71207796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78071144 eV
energy without entropy = -445.70140307 energy(sigma->0) = -445.75427532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9438370E-03 (-0.6489928E-04)
number of electron 326.0000146 magnetization
augmentation part 9.2262728 magnetization
Broyden mixing:
rms(total) = 0.13649E-01 rms(broyden)= 0.13403E-01
rms(prec ) = 0.15457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
3.7956 2.3729 2.1738 2.1738 0.9511 0.9511 1.0308 1.0308 0.7970 0.7970
0.2919 0.8367 0.4523 0.6368 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.89721749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01880392
PAW double counting = 34635.44445650 -33965.95540184
entropy T*S EENTRO = -0.07748958
eigenvalues EBANDS = -2595.89248553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78165528 eV
energy without entropy = -445.70416570 energy(sigma->0) = -445.75582542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1290178E-02 (-0.3065094E-04)
number of electron 326.0000146 magnetization
augmentation part 9.2286241 magnetization
Broyden mixing:
rms(total) = 0.74159E-02 rms(broyden)= 0.74156E-02
rms(prec ) = 0.84091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
4.4041 2.8153 2.2491 2.2491 1.0459 1.0459 1.0778 1.0778 0.2919 0.7985
0.7985 0.7932 0.7932 0.4523 0.6216 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.57315408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01002882
PAW double counting = 34632.90551948 -33963.41191676
entropy T*S EENTRO = -0.07781701
eigenvalues EBANDS = -2596.21328464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78294546 eV
energy without entropy = -445.70512845 energy(sigma->0) = -445.75700646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4533388E-03 (-0.1599686E-04)
number of electron 326.0000146 magnetization
augmentation part 9.2312027 magnetization
Broyden mixing:
rms(total) = 0.26715E-02 rms(broyden)= 0.25807E-02
rms(prec ) = 0.29569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
5.3550 3.0117 2.5025 1.5281 1.5281 1.1265 0.9845 0.9845 0.8932 0.8932
0.2919 0.7605 0.7605 0.4524 0.6601 0.6601 0.5689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.56482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01302295
PAW double counting = 34636.93881279 -33967.44525369
entropy T*S EENTRO = -0.07832095
eigenvalues EBANDS = -2596.22450905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78339880 eV
energy without entropy = -445.70507785 energy(sigma->0) = -445.75729181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2229141E-03 (-0.7407095E-05)
number of electron 326.0000146 magnetization
augmentation part 9.2300480 magnetization
Broyden mixing:
rms(total) = 0.21898E-02 rms(broyden)= 0.21870E-02
rms(prec ) = 0.24168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
6.4243 3.1109 2.3558 2.1753 1.0553 1.0553 1.2293 1.0546 0.9230 0.9230
0.2919 0.7824 0.7824 0.7853 0.7853 0.4524 0.6077 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.61273807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01869421
PAW double counting = 34641.41848760 -33971.92729941
entropy T*S EENTRO = -0.07831515
eigenvalues EBANDS = -2596.18012963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78362171 eV
energy without entropy = -445.70530656 energy(sigma->0) = -445.75751666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1377491E-03 (-0.3692213E-05)
number of electron 326.0000146 magnetization
augmentation part 9.2301617 magnetization
Broyden mixing:
rms(total) = 0.15457E-02 rms(broyden)= 0.15453E-02
rms(prec ) = 0.17591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
6.6797 3.1343 2.3811 1.8459 1.8459 1.0537 1.0537 0.9688 0.9688 0.9214
0.9214 0.2919 0.7723 0.7723 0.7741 0.7741 0.4524 0.6016 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.51043226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01390644
PAW double counting = 34638.94814429 -33969.45606866
entropy T*S EENTRO = -0.07832010
eigenvalues EBANDS = -2596.27866790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78375946 eV
energy without entropy = -445.70543936 energy(sigma->0) = -445.75765276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6148259E-04 (-0.1067871E-05)
number of electron 326.0000146 magnetization
augmentation part 9.2294329 magnetization
Broyden mixing:
rms(total) = 0.15215E-02 rms(broyden)= 0.15042E-02
rms(prec ) = 0.17550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
7.1053 3.0076 2.4473 2.4473 1.5931 0.9829 0.9829 0.9437 0.9437 1.0698
1.0164 1.0164 0.2919 0.7937 0.7937 0.7925 0.7925 0.4524 0.6152 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.49844202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01481839
PAW double counting = 34638.31899090 -33968.82752671
entropy T*S EENTRO = -0.07815598
eigenvalues EBANDS = -2596.29118425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78382094 eV
energy without entropy = -445.70566497 energy(sigma->0) = -445.75776895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5874195E-04 (-0.4318025E-06)
number of electron 326.0000146 magnetization
augmentation part 9.2295840 magnetization
Broyden mixing:
rms(total) = 0.11172E-02 rms(broyden)= 0.11171E-02
rms(prec ) = 0.12904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.4006 3.1047 2.7846 2.4716 1.5525 1.5525 0.9893 0.9893 0.9386 0.9386
0.9926 0.9926 1.0315 0.2919 0.7765 0.7765 0.4524 0.7784 0.7784 0.6081
0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.45866073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01366248
PAW double counting = 34637.27074485 -33967.77865203
entropy T*S EENTRO = -0.07817447
eigenvalues EBANDS = -2596.33047851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78387968 eV
energy without entropy = -445.70570521 energy(sigma->0) = -445.75782153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4090782E-04 (-0.2733856E-06)
number of electron 326.0000146 magnetization
augmentation part 9.2297806 magnetization
Broyden mixing:
rms(total) = 0.67538E-03 rms(broyden)= 0.67440E-03
rms(prec ) = 0.77474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.6280 3.0971 3.0971 2.5242 1.6516 1.6516 1.0338 1.0338 1.0897 1.0027
1.0027 0.9398 0.9398 0.2919 0.9554 0.7826 0.7826 0.7852 0.7852 0.4524
0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.43310564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01335241
PAW double counting = 34637.45128898 -33967.95895744
entropy T*S EENTRO = -0.07819691
eigenvalues EBANDS = -2596.35598072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78392059 eV
energy without entropy = -445.70572368 energy(sigma->0) = -445.75785495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1834258E-04 (-0.1488246E-06)
number of electron 326.0000146 magnetization
augmentation part 9.2301304 magnetization
Broyden mixing:
rms(total) = 0.66170E-03 rms(broyden)= 0.65213E-03
rms(prec ) = 0.75439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
7.7178 3.4502 3.2388 2.3500 2.0254 1.4055 1.2684 1.2684 1.0391 1.0391
0.2919 0.9207 0.9207 0.9730 0.9730 0.7791 0.7791 0.9012 0.7934 0.7934
0.4524 0.6098 0.6098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.42533048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01345990
PAW double counting = 34637.43685036 -33967.94463300
entropy T*S EENTRO = -0.07827299
eigenvalues EBANDS = -2596.36369146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78393893 eV
energy without entropy = -445.70566595 energy(sigma->0) = -445.75784794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8039795E-05 (-0.8373946E-07)
number of electron 326.0000146 magnetization
augmentation part 9.2301304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69580453
-Hartree energ DENC = -38503.41886594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01378806
PAW double counting = 34637.75275279 -33968.26071621
entropy T*S EENTRO = -0.07824291
eigenvalues EBANDS = -2596.37034149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78394697 eV
energy without entropy = -445.70570406 energy(sigma->0) = -445.75786600
--------------------------------------------------------------------------------------------------------
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 -89.9078 2 -89.9135 3 -89.9013 4 -89.8879 5 -90.0530
6 -90.0689 7 -89.7687 8 -90.2465 9 -89.7741 10 -90.2389
11 -89.8554 12 -89.8653 13 -89.9040 14 -89.8890 15 -89.9784
16 -90.1167 17 -90.0951 18 -89.8924 19 -90.2367 20 -89.9396
21 -90.2506 22 -89.8997 23 -89.9328 24 -89.9059 25 -89.8875
26 -90.0143 27 -90.0857 28 -89.7529 29 -90.2532 30 -89.7793
31 -90.2398 32 -89.8769 33 -89.9048 34 -89.8781 35 -89.9548
36 -90.0799 37 -90.2007 38 -89.9005 39 -90.2318 40 -89.9332
41 -90.2459 42 -90.1335 43 -76.1143 44 -76.7948 45 -77.0262
46 -77.0241 47 -76.7510 48 -76.3491 49 -77.0222 50 -77.0306
51 -76.4305 52 -76.7997 53 -77.0147 54 -77.0225 55 -76.8006
56 -76.5106 57 -77.0268 58 -77.0198 59 -39.9856 60 -40.3292
61 -40.3581 62 -39.9164 63 -39.7121 64 -40.3596 65 -40.3345
66 -39.9569 67 -39.9596 68 -40.3409 69 -40.3562 70 -39.9275
71 -40.3556 72 -40.3274 73 -37.8628 74 -68.1345 75 -80.3261
76 -79.4405 77 -80.3293 78 -79.6351 79 -77.9070 80 -79.3605
E-fermi : -0.9277 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7498 2.00000
2 -24.2489 2.00000
3 -24.0740 2.00000
4 -23.3757 2.00000
5 -23.0037 2.00000
6 -22.2709 2.00000
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23 -14.8837 2.00000
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25 -11.7176 2.00000
26 -11.4033 2.00000
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29 -10.9206 2.00000
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31 -10.6067 2.00000
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130 -3.5346 2.00000
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133 -3.3992 2.00000
134 -3.3147 2.00000
135 -3.2258 2.00000
136 -3.2010 2.00000
137 -2.9966 2.00000
138 -2.6624 2.00000
139 -2.6536 2.00000
140 -2.5900 2.00000
141 -2.4824 2.00000
142 -2.3949 2.00000
143 -2.3756 2.00000
144 -2.3628 2.00000
145 -2.3405 2.00000
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148 -2.2682 2.00000
149 -2.2370 2.00000
150 -2.1453 2.00000
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153 -2.0571 2.00000
154 -2.0132 2.00000
155 -1.9985 2.00000
156 -1.8872 2.00000
157 -1.8238 2.00000
158 -1.7270 2.00000
159 -1.6463 2.00000
160 -1.4908 2.00050
161 -1.0942 1.99588
162 -0.9758 1.39453
163 -0.9323 1.03870
164 -0.6424 -0.06152
165 0.2636 -0.00000
166 0.5847 -0.00000
167 0.5931 -0.00000
168 0.6528 -0.00000
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170 0.6594 -0.00000
171 0.8447 -0.00000
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174 0.9309 -0.00000
175 1.0058 -0.00000
176 1.1364 -0.00000
177 1.1723 -0.00000
178 1.3167 -0.00000
179 1.5511 -0.00000
180 1.5677 -0.00000
181 1.6586 -0.00000
182 1.6736 -0.00000
183 2.0175 -0.00000
184 2.0285 -0.00000
185 2.0867 -0.00000
186 2.1675 -0.00000
187 2.2276 -0.00000
188 2.2549 -0.00000
189 2.3544 -0.00000
190 2.3877 -0.00000
191 2.4170 -0.00000
192 2.4388 -0.00000
193 2.4865 -0.00000
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195 2.5645 -0.00000
196 2.7552 -0.00000
197 2.7619 -0.00000
198 2.7994 -0.00000
199 2.9402 -0.00000
200 3.0471 -0.00000
201 3.1156 -0.00000
202 3.1320 -0.00000
203 3.1408 -0.00000
204 3.1713 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7490 2.00000
2 -24.2479 2.00000
3 -24.0739 2.00000
4 -23.3765 2.00000
5 -23.0019 2.00000
6 -22.2699 2.00000
7 -21.6066 2.00000
8 -21.6039 2.00000
9 -21.5732 2.00000
10 -21.5708 2.00000
11 -21.4662 2.00000
12 -21.4368 2.00000
13 -20.9142 2.00000
14 -20.9122 2.00000
15 -20.8753 2.00000
16 -20.8720 2.00000
17 -20.6723 2.00000
18 -20.6264 2.00000
19 -20.6187 2.00000
20 -20.5197 2.00000
21 -20.4915 2.00000
22 -20.0952 2.00000
23 -14.8827 2.00000
24 -11.8779 2.00000
25 -11.8735 2.00000
26 -11.2379 2.00000
27 -11.2277 2.00000
28 -10.9935 2.00000
29 -10.9877 2.00000
30 -10.8727 2.00000
31 -10.8648 2.00000
32 -10.7023 2.00000
33 -10.6737 2.00000
34 -10.5544 2.00000
35 -10.5323 2.00000
36 -10.3445 2.00000
37 -10.3379 2.00000
38 -10.3122 2.00000
39 -10.2946 2.00000
40 -9.7473 2.00000
41 -9.7214 2.00000
42 -9.6196 2.00000
43 -9.6027 2.00000
44 -9.5641 2.00000
45 -9.4487 2.00000
46 -9.4435 2.00000
47 -9.4081 2.00000
48 -9.3158 2.00000
49 -9.2723 2.00000
50 -8.7145 2.00000
51 -8.6835 2.00000
52 -8.5587 2.00000
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54 -8.4911 2.00000
55 -8.4108 2.00000
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58 -7.7057 2.00000
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60 -7.5890 2.00000
61 -7.5756 2.00000
62 -7.4881 2.00000
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65 -7.0425 2.00000
66 -6.9199 2.00000
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69 -6.7034 2.00000
70 -6.6424 2.00000
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72 -6.4011 2.00000
73 -6.3280 2.00000
74 -6.2120 2.00000
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76 -6.0501 2.00000
77 -6.0272 2.00000
78 -5.9810 2.00000
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80 -5.8369 2.00000
81 -5.8133 2.00000
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92 -5.2483 2.00000
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95 -5.1138 2.00000
96 -5.0485 2.00000
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100 -4.9272 2.00000
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128 -3.7261 2.00000
129 -3.6652 2.00000
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136 -3.2769 2.00000
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139 -3.1008 2.00000
140 -3.0923 2.00000
141 -3.0495 2.00000
142 -2.9995 2.00000
143 -2.9288 2.00000
144 -2.9191 2.00000
145 -2.6141 2.00000
146 -2.5641 2.00000
147 -2.3834 2.00000
148 -2.3813 2.00000
149 -2.2651 2.00000
150 -2.2603 2.00000
151 -2.1935 2.00000
152 -2.1905 2.00000
153 -2.1148 2.00000
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159 -1.8942 2.00000
160 -1.8439 2.00000
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162 -1.7047 2.00000
163 -1.6689 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.2484 2.00000
3 -24.0735 2.00000
4 -23.3754 2.00000
5 -23.0032 2.00000
6 -22.2704 2.00000
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160 -1.3012 2.02395
161 -1.2895 2.02819
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29954.24863-35747.14837 29604.52976 115.41814 14.24674 66.81877
Hartree 34360.48451-29380.03052 33522.89930 44.06983 36.73710 52.94048
E(xc) -1328.18749 -1329.78392 -1327.52529 0.31589 -0.18534 -0.07068
Local -68572.95222 60862.14774-67350.31466 -156.65772 -60.86427 -123.72786
n-local 890.20854 907.18641 908.02548 -0.57444 0.20446 3.20697
augment -22.47226 -20.65373 -23.94829 -0.50897 0.57631 0.65352
Kinetic 4567.11753 4545.13957 4504.09564 -3.35103 9.15506 -1.11167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9961107 -18.5861620 -17.6813989 -1.2882908 -0.1299423 -1.2904741
in kB -5.3293377 -14.1581426 -13.4689328 -0.9813648 -0.0989845 -0.9830280
external PRESSURE = -10.9854710 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
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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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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.349E+02 -.528E+01 0.900E+00 0.464E+01 -.121E-04 0.184E-03 0.246E-04
-.245E+02 -.126E+03 0.291E+02 0.287E+02 0.132E+03 -.300E+02 -.434E+01 -.638E+01 0.889E+00 -.333E-04 -.373E-03 0.199E-05
0.382E+02 -.832E+02 0.296E+02 -.434E+02 0.842E+02 -.340E+02 0.522E+01 -.961E+00 0.433E+01 -.364E-04 -.296E-03 -.541E-04
-.413E+02 0.111E+03 -.309E+02 0.466E+02 -.112E+03 0.356E+02 -.529E+01 0.874E+00 -.468E+01 -.164E-05 0.180E-03 -.156E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 0.355E-06 0.526E-04 -.159E-04
0.335E+02 -.863E+02 -.317E+02 -.385E+02 0.874E+02 0.361E+02 0.496E+01 -.109E+01 -.438E+01 -.110E-05 -.306E-03 -.309E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 0.195E-04 0.505E-04 0.314E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 -.566E-05 0.184E-03 0.148E-04
0.701E+01 -.495E+02 -.104E+02 -.728E+01 0.412E+02 0.106E+02 0.195E+00 0.763E+01 -.194E+00 -.360E-04 0.620E-03 0.384E-04
0.492E+02 -.578E+03 -.875E+02 -.561E+02 0.591E+03 0.882E+02 0.690E+01 -.133E+02 -.572E+00 -.243E-03 -.313E-03 -.263E-03
-.217E+03 -.809E+03 -.516E+02 0.261E+03 0.825E+03 0.413E+02 -.437E+02 -.150E+02 0.103E+02 0.203E-02 -.135E-02 0.605E-03
0.121E+03 -.834E+03 0.346E+03 -.137E+03 0.849E+03 -.385E+03 0.156E+02 -.147E+02 0.388E+02 -.800E-03 -.142E-02 -.884E-03
0.340E+02 -.800E+03 -.320E+03 -.427E+02 0.814E+03 0.365E+03 0.865E+01 -.138E+02 -.445E+02 0.658E-03 -.164E-02 0.172E-02
0.202E+03 -.734E+03 -.254E+02 -.227E+03 0.742E+03 0.341E+02 0.253E+02 -.774E+01 -.861E+01 -.211E-02 -.194E-02 -.764E-03
0.124E+02 -.823E+03 -.250E+02 -.113E+02 0.873E+03 0.238E+02 -.101E+01 -.485E+02 0.128E+01 -.963E-04 0.188E-02 0.134E-03
-.249E+03 -.760E+03 0.237E+03 0.282E+03 0.769E+03 -.249E+03 -.329E+02 -.967E+01 0.124E+02 0.103E-02 -.187E-02 -.270E-02
-----------------------------------------------------------------------------------------------
-.586E+02 0.683E+02 0.329E+02 0.000E+00 0.148E-11 -.142E-12 0.586E+02 -.683E+02 -.328E+02 0.244E-03 -.260E-01 -.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50920 7.79109 0.68104 0.000870 0.015372 0.009003
6.51283 9.75460 4.81758 -0.003930 0.012675 -0.001689
0.76194 7.78584 2.09013 0.000261 0.010742 0.001341
0.76459 9.71144 3.44769 -0.006981 0.008372 0.027194
6.58561 13.72337 4.75379 0.013899 -0.054909 -0.019353
0.80659 13.63417 3.32223 0.064658 0.014385 0.000063
6.51937 11.61524 0.71439 0.005634 0.001803 -0.009625
6.47964 5.81831 4.79281 0.002799 -0.000903 -0.008931
0.77027 11.62194 2.10610 0.005157 -0.040967 -0.035838
0.73139 5.79929 3.40036 0.000198 0.005052 0.012200
2.70869 16.76433 5.58887 -0.123475 0.066461 0.355985
6.51137 7.79972 6.12261 0.002495 0.004649 0.010045
6.51427 9.72991 10.17298 0.008089 0.002185 -0.017677
0.76480 7.83117 7.52336 0.001127 0.001768 -0.014021
0.76957 9.82149 8.80263 -0.005050 0.000494 -0.000173
6.51958 13.60925 10.30721 0.013474 0.015760 -0.008877
0.78145 13.75223 8.91878 0.010358 -0.099206 0.026842
6.52043 11.75383 6.08612 -0.002118 -0.001190 -0.016714
6.48003 5.79961 10.21585 0.003551 0.003145 -0.008572
0.77080 11.82222 7.49712 -0.011147 -0.007572 0.008346
0.73431 5.82909 8.83055 0.003102 0.008920 0.004077
2.67578 7.79100 0.68026 0.004173 -0.006681 0.010052
2.67738 9.78076 4.82163 0.016431 -0.041162 -0.048985
4.59125 7.79491 2.08964 0.003115 0.016485 0.003686
4.59516 9.72011 3.45243 0.014325 0.014510 0.006779
2.73760 13.73397 4.70548 0.014042 0.065508 0.097399
4.67229 13.66302 3.33866 -0.041037 0.049954 0.024953
2.69715 11.60954 0.73547 0.017808 -0.013150 0.024698
2.64698 5.81996 4.79106 0.001049 0.005940 -0.010014
4.62072 11.63873 2.11823 0.002095 -0.008506 0.002119
4.56353 5.80780 3.40147 -0.000707 0.002353 0.006011
2.67517 7.81123 6.11397 0.002256 -0.016038 0.023477
2.68260 9.73219 10.18147 0.000504 0.002464 -0.016817
4.59065 7.81148 7.51651 -0.000656 0.007648 -0.007233
4.59532 9.78864 8.80441 0.010958 0.006407 0.007435
2.69432 13.59123 10.32992 0.008374 0.009222 0.027770
4.59255 13.69302 8.90320 -0.011747 0.087874 -0.028986
2.68503 11.78529 6.08160 0.007444 0.006286 0.011748
2.64972 5.79931 10.21723 0.000003 -0.007161 -0.010904
4.59906 11.77177 7.49455 0.013165 0.007584 0.008560
4.56381 5.81758 8.82810 0.001081 0.001390 0.005245
4.51231 16.76106 8.10876 -0.143713 0.034139 -0.084283
2.77833 15.07298 5.61872 -0.034087 -0.111102 -0.130653
0.85908 14.93057 2.26433 -0.000242 0.011407 0.011119
2.56463 4.51666 5.85921 -0.002539 0.017615 0.007320
0.64621 4.48977 2.34033 0.003114 -0.000351 0.000277
2.79105 14.91324 0.51139 0.010019 -0.001432 0.009973
0.95160 15.28422 8.43205 -0.074756 0.186878 -0.233985
2.56315 4.49456 0.44528 0.000247 -0.005131 0.001885
0.64854 4.54628 7.73852 0.001829 0.004846 -0.001354
6.66330 14.97746 5.80631 0.171805 0.222658 0.024481
4.72048 14.96627 2.28702 0.019679 -0.019838 0.002923
6.39403 4.51660 5.86226 0.001673 -0.004985 0.001848
4.48030 4.50014 2.33896 0.001747 -0.003147 0.000820
6.59712 14.93608 0.48556 0.011086 0.012247 -0.008587
4.56575 15.10386 8.08656 -0.055683 0.008481 0.024409
6.39532 4.49431 0.44333 0.002500 -0.002400 -0.002156
4.47966 4.52948 7.74277 0.002180 -0.004843 -0.001388
0.08880 15.03715 1.62019 -0.024401 0.011578 -0.031007
7.15386 4.43481 6.51508 0.000951 -0.003250 -0.000959
1.40458 4.39959 1.68841 0.002803 -0.001732 -0.000230
2.01955 15.04810 1.15138 -0.024457 0.007083 0.014070
0.69623 15.80270 7.62547 0.231013 -0.067919 0.073769
7.15384 4.40292 1.09496 0.001117 -0.003611 -0.000453
1.41108 4.45071 7.09053 0.001253 0.004877 0.000839
7.23056 15.77825 5.66381 -0.142007 -0.138332 0.039964
3.93839 15.06951 1.65516 0.010044 0.006612 -0.022155
3.32418 4.42553 6.51063 0.002679 0.009322 -0.002095
5.23896 4.40956 1.68731 -0.000474 -0.004356 -0.000230
5.83508 15.06103 1.14165 -0.013165 0.004099 0.019094
3.32186 4.40575 1.09710 0.001232 -0.003593 -0.000385
5.24064 4.44059 7.09196 0.003657 -0.003617 -0.000248
3.32172 19.08811 7.15805 -0.069266 -0.668176 -0.027334
3.34246 17.43824 7.07742 0.024457 -0.145289 0.103976
6.00475 17.22012 7.77167 -0.069196 0.068167 0.002888
2.11078 17.25272 4.16358 -0.155546 0.059451 -0.062243
4.23392 17.17919 9.62803 -0.007394 -0.023896 -0.054932
1.07808 16.79213 6.22477 0.062646 -0.144588 0.024599
3.34291 20.04582 7.13616 0.016354 0.848291 0.033109
4.27427 17.10074 5.04258 0.187199 -0.314124 -0.183303
-----------------------------------------------------------------------------------
total drift: 0.022721 0.013798 0.100578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7839469744 eV
energy without entropy= -445.7057040620 energy(sigma->0) = -445.75786600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.928 0.061 1.713
3 0.724 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.171 1.797
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.890 0.462 1.945
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.704
15 0.724 0.917 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.707 0.913 0.182 1.803
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.718
26 0.705 0.920 0.182 1.806
27 0.714 0.912 0.152 1.779
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.916 0.154 1.786
37 0.706 0.910 0.174 1.790
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.946 0.476 2.050
43 1.241 2.958 0.005 4.204
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.009 4.195
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.194
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.008 0.001 0.146
74 1.016 2.046 0.006 3.069
75 1.474 3.748 0.006 5.228
76 1.473 3.752 0.005 5.231
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.753 0.007 5.231
80 1.479 3.719 0.004 5.202
--------------------------------------------------
tot 61.81 110.34 5.03 177.18
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 777.677
User time (sec): 775.950
System time (sec): 1.728
Elapsed time (sec): 777.676
Maximum memory used (kb): 1587656.
Average memory used (kb): N/A
Minor page faults: 175904
Major page faults: 0
Voluntary context switches: 8138