iterations/neb0_image06_iter40_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 17:12:18
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 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 25 2.34 4 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 2 2.35 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.69 27 2.35 6 2.35 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.34 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.35 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 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.318 0.656 0.521- 76 1.59 43 1.60 78 1.61 74 1.78
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40
16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.102 0.542 0.826- 48 1.71 36 2.33 16 2.34 20 2.40
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.692- 18 2.36 38 2.37 17 2.40 15 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 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.37 38 2.39
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.34 30 2.35 23 2.35 24 2.37
26 0.355 0.539 0.430- 43 1.70 27 2.33 6 2.34 38 2.37
27 0.607 0.539 0.310- 52 1.69 26 2.33 5 2.35 30 2.37
28 0.352 0.459 0.069- 36 2.35 9 2.35 33 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.40
30 0.601 0.460 0.194- 25 2.35 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- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.349 0.537 0.951- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.597 0.539 0.825- 56 1.68 36 2.34 16 2.35 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.37 23 2.39
39 0.345 0.229 0.942- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.601 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.658 0.740- 77 1.59 75 1.60 56 1.60 74 1.83
43 0.358 0.594 0.518- 11 1.60 26 1.70
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.140 0.604 0.769- 63 0.96 17 1.71
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.97 5 1.69
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.055 0.621 0.719- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.621 0.521- 51 0.97
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.433 0.753 0.656- 79 0.97
74 0.474 0.688 0.616- 80 1.39 11 1.78 42 1.83
75 0.797 0.680 0.718- 42 1.60
76 0.311 0.679 0.384- 11 1.59
77 0.543 0.682 0.870- 42 1.59
78 0.126 0.669 0.573- 11 1.61
79 0.431 0.791 0.666- 73 0.97
80 0.590 0.701 0.522- 74 1.39
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)
0.849040240 0.307598590 0.063414070
0.849713870 0.385171250 0.443806360
0.098977300 0.307370810 0.192125520
0.098979690 0.383518530 0.318271490
0.856427450 0.540757560 0.436412870
0.103344970 0.537645810 0.307646980
0.849209380 0.458884770 0.066363000
0.845329500 0.229702400 0.441878910
0.099795670 0.458640960 0.191591110
0.095160970 0.228950940 0.314130630
0.317862900 0.655979230 0.520778800
0.849383020 0.307949690 0.565472220
0.849357850 0.384182180 0.938373700
0.099251290 0.308844560 0.693471790
0.100009170 0.387260950 0.813719560
0.850000380 0.537466510 0.948036270
0.101987940 0.541699020 0.825967020
0.850920430 0.463950080 0.563073320
0.845335140 0.228947400 0.942335120
0.099716770 0.466348210 0.691576410
0.095511260 0.229949500 0.815257340
0.349113890 0.307607110 0.063506480
0.349211400 0.385412360 0.443215300
0.599090410 0.307679520 0.192138120
0.599974320 0.383699160 0.318887700
0.354795620 0.538516660 0.430170030
0.607192390 0.539099520 0.309834640
0.351715610 0.458685950 0.068503450
0.345213740 0.229515040 0.441665930
0.601481580 0.459566390 0.194475100
0.595348040 0.229291620 0.314197550
0.348845910 0.307928470 0.565184950
0.350207140 0.384379200 0.939107450
0.599037660 0.308329700 0.692890840
0.599568150 0.386313250 0.813259610
0.348748610 0.536513750 0.951106120
0.597221930 0.539058040 0.825427540
0.350005470 0.464321320 0.563837820
0.345486220 0.228925500 0.942485050
0.600741580 0.464553880 0.690526130
0.595324910 0.229641070 0.815052270
0.603583240 0.658496000 0.740450910
0.358444160 0.593865790 0.518099830
0.111584780 0.590079220 0.211276630
0.334460070 0.177995070 0.540660830
0.084111270 0.177106810 0.216073920
0.364424330 0.589182900 0.046376530
0.140277310 0.603586730 0.769382170
0.334253060 0.177248150 0.040969610
0.084454700 0.179151950 0.714302480
0.857854950 0.592831010 0.533198870
0.613746200 0.591377070 0.213001090
0.834212090 0.178245650 0.541000570
0.584488050 0.177507220 0.215994650
0.861561010 0.590138800 0.044049720
0.594047490 0.595427190 0.743460660
0.834391120 0.177280140 0.040819600
0.584335990 0.178654270 0.714623100
0.012271380 0.593289390 0.150159960
0.933435010 0.175204580 0.601343440
0.183121110 0.173795760 0.155787160
0.263706600 0.593584790 0.105384880
0.055075760 0.621093820 0.718590650
0.933344420 0.173921500 0.101142140
0.183955680 0.175691740 0.654303790
0.942331910 0.621021840 0.521307210
0.513705670 0.593801440 0.152037720
0.433592490 0.174786750 0.600998070
0.683450770 0.174137000 0.155695230
0.762356890 0.593977480 0.104815530
0.433262850 0.173993490 0.101264370
0.683686440 0.175421900 0.654418560
0.432690020 0.752828710 0.655704740
0.474316910 0.688085190 0.616412440
0.797418230 0.679671210 0.717682250
0.311116810 0.678650580 0.383741760
0.542516270 0.682051870 0.869585320
0.126040210 0.669446520 0.572960150
0.431127130 0.790716230 0.665573900
0.589650570 0.701232090 0.522426340
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)
0.84904024 0.30759859 0.06341407
0.84971387 0.38517125 0.44380636
0.09897730 0.30737081 0.19212552
0.09897969 0.38351853 0.31827149
0.85642745 0.54075756 0.43641287
0.10334497 0.53764581 0.30764698
0.84920938 0.45888477 0.06636300
0.84532950 0.22970240 0.44187891
0.09979567 0.45864096 0.19159111
0.09516097 0.22895094 0.31413063
0.31786290 0.65597923 0.52077880
0.84938302 0.30794969 0.56547222
0.84935785 0.38418218 0.93837370
0.09925129 0.30884456 0.69347179
0.10000917 0.38726095 0.81371956
0.85000038 0.53746651 0.94803627
0.10198794 0.54169902 0.82596702
0.85092043 0.46395008 0.56307332
0.84533514 0.22894740 0.94233512
0.09971677 0.46634821 0.69157641
0.09551126 0.22994950 0.81525734
0.34911389 0.30760711 0.06350648
0.34921140 0.38541236 0.44321530
0.59909041 0.30767952 0.19213812
0.59997432 0.38369916 0.31888770
0.35479562 0.53851666 0.43017003
0.60719239 0.53909952 0.30983464
0.35171561 0.45868595 0.06850345
0.34521374 0.22951504 0.44166593
0.60148158 0.45956639 0.19447510
0.59534804 0.22929162 0.31419755
0.34884591 0.30792847 0.56518495
0.35020714 0.38437920 0.93910745
0.59903766 0.30832970 0.69289084
0.59956815 0.38631325 0.81325961
0.34874861 0.53651375 0.95110612
0.59722193 0.53905804 0.82542754
0.35000547 0.46432132 0.56383782
0.34548622 0.22892550 0.94248505
0.60074158 0.46455388 0.69052613
0.59532491 0.22964107 0.81505227
0.60358324 0.65849600 0.74045091
0.35844416 0.59386579 0.51809983
0.11158478 0.59007922 0.21127663
0.33446007 0.17799507 0.54066083
0.08411127 0.17710681 0.21607392
0.36442433 0.58918290 0.04637653
0.14027731 0.60358673 0.76938217
0.33425306 0.17724815 0.04096961
0.08445470 0.17915195 0.71430248
0.85785495 0.59283101 0.53319887
0.61374620 0.59137707 0.21300109
0.83421209 0.17824565 0.54100057
0.58448805 0.17750722 0.21599465
0.86156101 0.59013880 0.04404972
0.59404749 0.59542719 0.74346066
0.83439112 0.17728014 0.04081960
0.58433599 0.17865427 0.71462310
0.01227138 0.59328939 0.15015996
0.93343501 0.17520458 0.60134344
0.18312111 0.17379576 0.15578716
0.26370660 0.59358479 0.10538488
0.05507576 0.62109382 0.71859065
0.93334442 0.17392150 0.10114214
0.18395568 0.17569174 0.65430379
0.94233191 0.62102184 0.52130721
0.51370567 0.59380144 0.15203772
0.43359249 0.17478675 0.60099807
0.68345077 0.17413700 0.15569523
0.76235689 0.59397748 0.10481553
0.43326285 0.17399349 0.10126437
0.68368644 0.17542190 0.65441856
0.43269002 0.75282871 0.65570474
0.47431691 0.68808519 0.61641244
0.79741823 0.67967121 0.71768225
0.31111681 0.67865058 0.38374176
0.54251627 0.68205187 0.86958532
0.12604021 0.66944652 0.57296015
0.43112713 0.79071623 0.66557390
0.58965057 0.70123209 0.52242634
position of ions in cartesian coordinates (Angst):
6.50628026 7.79030341 0.68723476
6.51144236 9.75492411 4.80964491
0.75847295 7.78453461 2.08211421
0.75849126 9.71306699 3.44919089
6.56288919 13.69533412 4.72951974
0.79194284 13.61652531 3.33405031
6.50757640 11.62180746 0.71919309
6.47784449 5.81748892 4.78875664
0.76474420 11.61563268 2.07632267
0.72922803 5.79845730 3.40431531
2.43581519 16.61346117 5.64381526
6.50890702 7.79919544 6.12816947
6.50871414 9.72987473 10.16939976
0.76057256 7.82185910 7.51533409
0.76638027 9.80784827 8.81849044
6.51363791 13.61198433 10.27411555
0.78154378 13.71917772 8.95121935
6.52068835 11.75009252 6.10217197
6.47788771 5.79836764 10.21233070
0.76413958 11.81082804 7.49479337
0.73191234 5.82374703 8.83515576
2.67529465 7.79051919 0.68823624
2.67604188 9.76103051 4.80323944
4.59088972 7.79235306 2.08225076
4.59766321 9.71764167 3.45586892
2.71883432 13.63858063 4.66186446
4.65297600 13.65334226 3.35775855
2.69523189 11.61677211 0.74238970
2.64540741 5.81274381 4.78644852
4.60921350 11.63907031 2.10757722
4.56221157 5.80708543 3.40504054
2.67324109 7.79865802 6.12505625
2.68367233 9.73486450 10.17735160
4.59048549 7.80881965 7.50903818
4.59455069 9.78384663 8.81350584
2.67249547 13.58785454 10.30738431
4.57657137 13.65229173 8.94537286
2.68212692 11.75949461 6.11045705
2.64749545 5.79781300 10.21395553
4.60354280 11.76538448 7.48341121
4.56203432 5.81593567 8.83293336
4.62531873 16.67720140 8.02445903
2.74679344 15.04036377 5.61478256
0.85508533 14.94446434 2.28965977
2.56300096 4.50793874 5.85928199
0.64455307 4.48544249 2.34164925
2.79262008 14.92176396 0.50259451
1.07495905 15.28655824 8.33799462
2.56141462 4.48902210 0.44399832
0.64718481 4.53723812 7.74108169
6.57382827 15.01415673 5.77841479
4.70319851 14.97733395 2.30834819
6.39265067 4.51428498 5.86296384
4.47899038 4.49558336 2.34079018
6.60222818 14.94597328 0.47737827
4.55224532 15.07990810 8.05707647
6.39402259 4.48983228 0.44237262
4.47782512 4.52463377 7.74455634
0.09403681 15.02576575 1.62732253
7.15300583 4.43726623 6.51691521
1.40327538 4.40158618 1.68830596
2.02081005 15.03324711 1.14208334
0.42205106 15.72994630 7.78755371
7.15231162 4.40477069 1.09610367
1.40967077 4.44960415 7.09086029
7.22118366 15.72812332 5.64954177
3.93657792 15.03873403 1.64767230
3.32266261 4.42668419 6.51317234
5.23735160 4.41022849 1.68730969
5.84201708 15.04319245 1.13591315
3.32013655 4.40659393 1.09742831
5.23915756 4.44277012 7.09210408
3.31574689 19.06629048 7.10604275
3.63473791 17.42658314 6.68022188
6.11069564 17.21348900 7.77770914
2.38411923 17.18764032 4.15870923
4.15735643 17.27378207 9.42392221
0.96585873 16.95453645 6.20931812
3.30377031 20.02583738 7.21299740
4.51855128 17.75954416 5.66167008
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2363
Maximum index for augmentation-charges 4212 (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) : 0.2101503E+04 (-0.1160374E+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 = 23428.49976229
-Hartree energ DENC = -37605.46590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51494289
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03656223
eigenvalues EBANDS = -532.09686466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.50272304 eV
energy without entropy = 2101.53928527 energy(sigma->0) = 2101.51491045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240829E+04 (-0.2153737E+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 = 23428.49976229
-Hartree energ DENC = -37605.46590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51494289
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00427152
eigenvalues EBANDS = -2772.96687689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.32645545 eV
energy without entropy = -139.33072696 energy(sigma->0) = -139.32787929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3231940E+03 (-0.3200408E+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 = 23428.49976229
-Hartree energ DENC = -37605.46590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51494289
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00331021
eigenvalues EBANDS = -3096.15994971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.52048957 eV
energy without entropy = -462.52379978 energy(sigma->0) = -462.52159297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1211031E+02 (-0.1206296E+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 = 23428.49976229
-Hartree energ DENC = -37605.46590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51494289
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348615
eigenvalues EBANDS = -3108.27043077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.63079469 eV
energy without entropy = -474.63428085 energy(sigma->0) = -474.63195674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4714665E+00 (-0.4708835E+00)
number of electron 326.0000006 magnetization
augmentation part 11.8465939 magnetization
Broyden mixing:
rms(total) = 0.41983E+01 rms(broyden)= 0.41942E+01
rms(prec ) = 0.43535E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -37605.46590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51494289
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349386
eigenvalues EBANDS = -3108.74190499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.10226121 eV
energy without entropy = -475.10575506 energy(sigma->0) = -475.10342583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2935902E+02 (-0.1262349E+02)
number of electron 325.9999997 magnetization
augmentation part 9.4943068 magnetization
Broyden mixing:
rms(total) = 0.24770E+01 rms(broyden)= 0.24761E+01
rms(prec ) = 0.25037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -37997.26229201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41650230
PAW double counting = 19854.23910065 -19184.80692314
entropy T*S EENTRO = 0.00398564
eigenvalues EBANDS = -2706.71525536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74324542 eV
energy without entropy = -445.74723106 energy(sigma->0) = -445.74457397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1952491E+00 (-0.1625146E+01)
number of electron 325.9999998 magnetization
augmentation part 8.9294859 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
1.1927 1.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38064.16735257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21332621
PAW double counting = 28123.10900755 -27453.70427069
entropy T*S EENTRO = 0.00334984
eigenvalues EBANDS = -2645.77419134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93849450 eV
energy without entropy = -445.94184434 energy(sigma->0) = -445.93961111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5052074E+00 (-0.1863051E+00)
number of electron 326.0000000 magnetization
augmentation part 9.1621997 magnetization
Broyden mixing:
rms(total) = 0.45139E+00 rms(broyden)= 0.45135E+00
rms(prec ) = 0.46503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
1.0370 1.0370 2.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38077.46359423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06272003
PAW double counting = 31389.90407595 -30720.23904115
entropy T*S EENTRO = 0.00320307
eigenvalues EBANDS = -2634.08228725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43328707 eV
energy without entropy = -445.43649015 energy(sigma->0) = -445.43435476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5495256E-01 (-0.5285042E-01)
number of electron 326.0000000 magnetization
augmentation part 9.2129097 magnetization
Broyden mixing:
rms(total) = 0.84525E-01 rms(broyden)= 0.84501E-01
rms(prec ) = 0.89836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.5074 1.0891 1.0891 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38125.09848958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30116815
PAW double counting = 34463.70701649 -33794.28120017
entropy T*S EENTRO = 0.00323087
eigenvalues EBANDS = -2590.39169678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37833451 eV
energy without entropy = -445.38156539 energy(sigma->0) = -445.37941147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9217219E-02 (-0.1313076E-01)
number of electron 325.9999999 magnetization
augmentation part 9.1689064 magnetization
Broyden mixing:
rms(total) = 0.51284E-01 rms(broyden)= 0.51239E-01
rms(prec ) = 0.54940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.4072 1.6696 0.9921 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38135.45420431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02226876
PAW double counting = 34838.69835943 -34169.21501677
entropy T*S EENTRO = 0.00322140
eigenvalues EBANDS = -2580.82381673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38755173 eV
energy without entropy = -445.39077313 energy(sigma->0) = -445.38862553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3824319E-02 (-0.2109240E-02)
number of electron 325.9999999 magnetization
augmentation part 9.1849904 magnetization
Broyden mixing:
rms(total) = 0.19283E-01 rms(broyden)= 0.19268E-01
rms(prec ) = 0.23085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
2.5360 1.8348 1.1499 0.9708 1.0500 1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38134.11528047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87787715
PAW double counting = 34683.40043623 -34013.79783247
entropy T*S EENTRO = 0.00320765
eigenvalues EBANDS = -2582.14142064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39137605 eV
energy without entropy = -445.39458371 energy(sigma->0) = -445.39244527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2625255E-02 (-0.6080877E-03)
number of electron 325.9999999 magnetization
augmentation part 9.1876417 magnetization
Broyden mixing:
rms(total) = 0.11314E-01 rms(broyden)= 0.11308E-01
rms(prec ) = 0.14728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.7885 2.3825 0.9225 1.0924 1.0924 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38136.72561583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04321922
PAW double counting = 34684.96237531 -34015.36454856
entropy T*S EENTRO = 0.00320624
eigenvalues EBANDS = -2579.69427418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39400131 eV
energy without entropy = -445.39720755 energy(sigma->0) = -445.39507005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2396594E-02 (-0.2621123E-03)
number of electron 325.9999999 magnetization
augmentation part 9.1828935 magnetization
Broyden mixing:
rms(total) = 0.60686E-02 rms(broyden)= 0.60636E-02
rms(prec ) = 0.87854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
2.6797 2.3017 1.0914 1.0039 1.0767 1.0767 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.51046732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13923242
PAW double counting = 34673.62942951 -34004.01764739
entropy T*S EENTRO = 0.00320197
eigenvalues EBANDS = -2578.02178359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39639790 eV
energy without entropy = -445.39959987 energy(sigma->0) = -445.39746522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1083427E-02 (-0.5789875E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1850875 magnetization
Broyden mixing:
rms(total) = 0.45779E-02 rms(broyden)= 0.45754E-02
rms(prec ) = 0.71932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.8219 1.9942 1.9942 0.9989 0.9989 1.1082 1.1082 0.9817 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.43280204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13455634
PAW double counting = 34665.13346833 -33995.52457032
entropy T*S EENTRO = 0.00320192
eigenvalues EBANDS = -2578.09297206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39748133 eV
energy without entropy = -445.40068325 energy(sigma->0) = -445.39854863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2331651E-02 (-0.4939796E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1841173 magnetization
Broyden mixing:
rms(total) = 0.29512E-02 rms(broyden)= 0.29490E-02
rms(prec ) = 0.47591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
3.5122 2.4631 2.2843 0.9998 0.9998 1.0478 1.0478 1.1219 0.8903 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38139.04990226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17467720
PAW double counting = 34660.16646224 -33990.56996219
entropy T*S EENTRO = 0.00320163
eigenvalues EBANDS = -2577.50592609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39981298 eV
energy without entropy = -445.40301461 energy(sigma->0) = -445.40088019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2211258E-02 (-0.4094395E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1849411 magnetization
Broyden mixing:
rms(total) = 0.25816E-02 rms(broyden)= 0.25801E-02
rms(prec ) = 0.33101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
3.8444 2.5776 2.3107 1.0143 1.0143 1.0543 1.0543 1.1300 1.1300 0.9890
0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38139.04739092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17493489
PAW double counting = 34647.72158664 -33978.12416941
entropy T*S EENTRO = 0.00320038
eigenvalues EBANDS = -2577.51182233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40202424 eV
energy without entropy = -445.40522462 energy(sigma->0) = -445.40309103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1062631E-02 (-0.3044116E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1867133 magnetization
Broyden mixing:
rms(total) = 0.19338E-02 rms(broyden)= 0.19318E-02
rms(prec ) = 0.23164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
4.4901 2.6574 2.3142 1.3965 1.3965 0.9955 0.9955 0.9596 0.9596 1.0461
0.9575 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.74073048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16651478
PAW double counting = 34652.71960147 -33983.11814510
entropy T*S EENTRO = 0.00320045
eigenvalues EBANDS = -2577.81516448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40308687 eV
energy without entropy = -445.40628732 energy(sigma->0) = -445.40415369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5462844E-03 (-0.1094570E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1861945 magnetization
Broyden mixing:
rms(total) = 0.17275E-02 rms(broyden)= 0.17261E-02
rms(prec ) = 0.19247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
5.5276 2.8310 2.3971 2.0178 1.0051 1.0051 0.9925 0.9925 1.0573 1.0573
1.0440 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.57987576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16826401
PAW double counting = 34660.88505317 -33991.28500419
entropy T*S EENTRO = 0.00320045
eigenvalues EBANDS = -2577.97690734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40363315 eV
energy without entropy = -445.40683360 energy(sigma->0) = -445.40469997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1965096E-03 (-0.4466453E-05)
number of electron 325.9999999 magnetization
augmentation part 9.1859711 magnetization
Broyden mixing:
rms(total) = 0.11260E-02 rms(broyden)= 0.11254E-02
rms(prec ) = 0.12571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
6.1671 3.0656 2.3268 2.3268 1.0968 1.0968 0.9624 0.9624 0.9924 0.9924
1.0169 1.0169 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.40961506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16515384
PAW double counting = 34662.65800835 -33993.05835414
entropy T*S EENTRO = 0.00320063
eigenvalues EBANDS = -2578.14385979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40382966 eV
energy without entropy = -445.40703029 energy(sigma->0) = -445.40489654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1025084E-03 (-0.4032695E-05)
number of electron 325.9999999 magnetization
augmentation part 9.1860219 magnetization
Broyden mixing:
rms(total) = 0.73470E-03 rms(broyden)= 0.73364E-03
rms(prec ) = 0.82088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
6.5414 3.0145 2.3899 2.3899 1.0195 1.0195 1.1891 1.1891 1.0058 1.0058
0.9898 0.9898 0.9953 0.8143 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.25965065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16286882
PAW double counting = 34662.92240850 -33993.32186639
entropy T*S EENTRO = 0.00320077
eigenvalues EBANDS = -2578.29252973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40393217 eV
energy without entropy = -445.40713294 energy(sigma->0) = -445.40499909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4990569E-04 (-0.8899092E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1857163 magnetization
Broyden mixing:
rms(total) = 0.59823E-03 rms(broyden)= 0.59808E-03
rms(prec ) = 0.66131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
6.9838 3.1207 2.3525 2.3525 1.3748 1.3748 1.0485 1.0485 1.0213 1.0213
0.9362 0.9362 1.0186 0.8627 0.8627 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.20191514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16435015
PAW double counting = 34663.17814092 -33993.57776310
entropy T*S EENTRO = 0.00320075
eigenvalues EBANDS = -2578.35163216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40398208 eV
energy without entropy = -445.40718283 energy(sigma->0) = -445.40504899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3233223E-04 (-0.4761232E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1856013 magnetization
Broyden mixing:
rms(total) = 0.37726E-03 rms(broyden)= 0.37711E-03
rms(prec ) = 0.42632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
7.2673 3.2537 2.4000 2.4000 1.6681 1.6681 1.0394 1.0394 1.2496 0.9704
0.9704 1.0236 1.0236 0.9627 0.9627 0.8207 0.8207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.12889557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16412790
PAW double counting = 34662.92226092 -33993.32189246
entropy T*S EENTRO = 0.00320071
eigenvalues EBANDS = -2578.42445241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40401441 eV
energy without entropy = -445.40721512 energy(sigma->0) = -445.40508131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3453889E-04 (-0.6085953E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1856591 magnetization
Broyden mixing:
rms(total) = 0.27792E-03 rms(broyden)= 0.27763E-03
rms(prec ) = 0.30628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
7.6009 3.5823 2.6690 2.3129 2.3129 1.0595 1.0595 1.1460 1.1460 0.9601
0.9601 1.0827 1.0827 1.0423 0.9379 0.9379 0.7997 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38138.01778038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16287631
PAW double counting = 34661.10040109 -33991.49999412
entropy T*S EENTRO = 0.00320067
eigenvalues EBANDS = -2578.53438902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40404895 eV
energy without entropy = -445.40724962 energy(sigma->0) = -445.40511584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1288406E-04 (-0.2262149E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1856567 magnetization
Broyden mixing:
rms(total) = 0.22148E-03 rms(broyden)= 0.22139E-03
rms(prec ) = 0.24046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
7.7150 3.7429 2.7940 2.3157 2.3157 1.1400 1.1400 1.0751 1.0751 0.9721
0.9721 0.9922 0.9922 1.0954 1.0954 0.9384 0.9384 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38137.97346935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16279586
PAW double counting = 34660.72698680 -33991.12669904
entropy T*S EENTRO = 0.00320066
eigenvalues EBANDS = -2578.57851326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40406183 eV
energy without entropy = -445.40726249 energy(sigma->0) = -445.40512872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6341485E-05 (-0.1208299E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1856567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23428.49976229
-Hartree energ DENC = -38137.94595730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16263191
PAW double counting = 34660.75026171 -33991.14986186
entropy T*S EENTRO = 0.00320065
eigenvalues EBANDS = -2578.60597979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40406817 eV
energy without entropy = -445.40726882 energy(sigma->0) = -445.40513506
--------------------------------------------------------------------------------------------------------
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 -89.3127 2 -89.3514 3 -89.3091 4 -89.3242 5 -89.6746
6 -89.6299 7 -89.2265 8 -89.6671 9 -89.2285 10 -89.6614
11 -91.5681 12 -89.2754 13 -89.3310 14 -89.2952 15 -89.4067
16 -89.5854 17 -89.6240 18 -89.3528 19 -89.6558 20 -89.3997
21 -89.6690 22 -89.3078 23 -89.3767 24 -89.3133 25 -89.3266
26 -89.8440 27 -89.6141 28 -89.1865 29 -89.6724 30 -89.2289
31 -89.6611 32 -89.2839 33 -89.3323 34 -89.2848 35 -89.3819
36 -89.5140 37 -89.8199 38 -89.4018 39 -89.6554 40 -89.4017
41 -89.6652 42 -91.3934 43 -76.9669 44 -76.4788 45 -76.4709
46 -76.4715 47 -76.4033 48 -76.2902 49 -76.4719 50 -76.4759
51 -76.4764 52 -76.4569 53 -76.4630 54 -76.4702 55 -76.4585
56 -76.9100 57 -76.4725 58 -76.4650 59 -39.6667 60 -39.7733
61 -39.8044 62 -39.6502 63 -40.4639 64 -39.8035 65 -39.7783
66 -40.6189 67 -39.6049 68 -39.7820 69 -39.8032 70 -39.6684
71 -39.8049 72 -39.7699 73 -39.1161 74 -71.1173 75 -81.4653
76 -81.4572 77 -81.2708 78 -82.0135 79 -78.9371 80 -82.2230
E-fermi : -0.1028 XC(G=0): -5.5267 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2188 2.00000
2 -26.2820 2.00000
3 -25.8101 2.00000
4 -25.5290 2.00000
5 -25.2806 2.00000
6 -23.2768 2.00000
7 -21.2435 2.00000
8 -21.1996 2.00000
9 -21.1564 2.00000
10 -21.0533 2.00000
11 -20.9405 2.00000
12 -20.7610 2.00000
13 -20.6694 2.00000
14 -20.6679 2.00000
15 -20.6674 2.00000
16 -20.6657 2.00000
17 -20.6618 2.00000
18 -20.6435 2.00000
19 -20.5203 2.00000
20 -20.2292 2.00000
21 -20.1681 2.00000
22 -20.0984 2.00000
23 -16.2458 2.00000
24 -11.8907 2.00000
25 -11.2916 2.00000
26 -11.1055 2.00000
27 -10.8258 2.00000
28 -10.7873 2.00000
29 -10.6536 2.00000
30 -10.4076 2.00000
31 -10.3419 2.00000
32 -10.2353 2.00000
33 -10.0948 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
19.130 26.694 0.002 0.001 0.000 0.003 0.002 0.000
26.694 37.254 0.002 0.001 0.000 0.004 0.002 0.000
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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 29611.39997-35078.02566 28895.05995 108.98198 -25.84102 -41.27111
Hartree 34004.02922-28752.78253 32886.59239 35.19490 7.83549 20.81417
E(xc) -1328.90415 -1329.83876 -1327.47603 0.33121 -0.09916 -0.20554
Local -67873.92817 59558.12654-66002.07400 -137.16002 6.48285 1.81053
n-local 904.76447 902.13268 905.47254 0.27056 -1.53619 -0.57773
augment -24.93656 -19.10149 -23.99656 -0.76739 0.95581 2.71100
Kinetic 4566.26881 4553.49363 4501.24663 -6.64240 11.07539 12.88604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2502431 -21.4389384 -20.6184358 0.2088344 -1.1268324 -3.8326410
in kB 2.4758961 -16.3312655 -15.7062418 0.1590811 -0.8583727 -2.9195418
external PRESSURE = -9.8538704 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)
-----------------------------------------------------------------------------------
6.50628 7.79030 0.68723 0.004722 0.008097 -0.038772
6.51144 9.75492 4.80964 0.004488 0.009146 0.072464
0.75847 7.78453 2.08211 0.007405 0.017743 0.047902
0.75849 9.71307 3.44919 0.008924 0.011172 -0.048976
6.56289 13.69533 4.72952 0.016494 0.087548 0.170822
0.79194 13.61653 3.33405 -0.087230 -0.017601 -0.132782
6.50758 11.62181 0.71919 0.017109 0.004949 -0.082131
6.47784 5.81749 4.78876 0.000663 -0.010869 0.045581
0.76474 11.61563 2.07632 -0.013871 -0.005580 0.080111
0.72923 5.79846 3.40432 -0.000210 -0.007978 -0.039155
2.43582 16.61346 5.64382 -0.035708 0.018484 0.179396
6.50891 7.79920 6.12817 0.002733 0.011279 -0.045827
6.50871 9.72987 10.16940 0.017397 0.012093 0.061155
0.76057 7.82186 7.51533 0.005880 0.038615 0.054784
0.76638 9.80785 8.81849 0.007294 0.023959 -0.104040
6.51364 13.61198 10.27412 0.005474 0.108879 0.117259
0.78154 13.71918 8.95122 0.186357 0.745426 -0.280472
6.52069 11.75009 6.10217 0.003146 -0.033953 -0.041569
6.47789 5.79837 10.21233 0.000728 -0.010574 0.041696
0.76414 11.81083 7.49479 0.010869 -0.059937 0.041266
0.73191 5.82375 8.83516 0.000700 0.002708 -0.051041
2.67529 7.79052 0.68824 -0.002740 0.007687 -0.044165
2.67604 9.76103 4.80324 -0.005503 0.019223 0.098234
4.59089 7.79235 2.08225 -0.001666 0.022871 0.049271
4.59766 9.71764 3.45587 -0.005532 0.034023 -0.060294
2.71883 13.63858 4.66186 -0.021882 0.150117 0.191168
4.65298 13.65334 3.35776 0.085112 0.000597 -0.158201
2.69523 11.61677 0.74239 0.007627 -0.049229 -0.038520
2.64541 5.81274 4.78645 -0.000971 0.004995 0.050218
4.60921 11.63907 2.10758 0.039526 -0.027600 0.007276
4.56221 5.80709 3.40504 -0.002481 -0.018786 -0.036045
2.67324 7.79866 6.12506 0.000888 0.034389 -0.065272
2.68367 9.73486 10.17735 -0.014600 -0.012906 0.063911
4.59049 7.80882 7.50904 -0.003984 0.012764 0.045826
4.59455 9.78385 8.81351 -0.013704 0.002452 -0.088014
2.67250 13.58785 10.30738 0.138058 0.014624 0.167128
4.57657 13.65229 8.94537 0.029338 -0.034921 -0.079147
2.68213 11.75949 6.11046 -0.021360 -0.151029 -0.032589
2.64750 5.79781 10.21396 -0.000575 -0.010157 0.041951
4.60354 11.76538 7.48341 -0.013102 -0.026313 0.085083
4.56203 5.81594 8.83293 0.000215 -0.006118 -0.051196
4.62532 16.67720 8.02446 -0.182328 0.521823 -0.199342
2.74679 15.04036 5.61478 -0.250433 -0.161243 -0.116179
0.85509 14.94446 2.28966 -0.013491 -0.026171 0.056832
2.56300 4.50794 5.85928 0.017713 0.035398 -0.010231
0.64455 4.48544 2.34165 0.016222 0.025920 0.010990
2.79262 14.92176 0.50259 -0.001967 -0.060927 -0.037942
1.07496 15.28656 8.33799 0.288451 -1.182743 0.499342
2.56141 4.48902 0.44400 0.015315 0.023953 -0.008895
0.64718 4.53724 7.74108 0.017172 0.024162 0.013387
6.57383 15.01416 5.77841 -0.124529 -0.304693 -0.088045
4.70320 14.97733 2.30835 -0.021734 -0.077857 0.053389
6.39265 4.51428 5.86296 0.017716 0.022126 -0.010000
4.47899 4.49558 2.34079 0.015236 0.020089 0.008496
6.60223 14.94597 0.47738 -0.040567 -0.049904 -0.040717
4.55225 15.07991 8.05708 -0.025175 -0.075021 -0.040594
6.39402 4.48983 0.44237 0.012908 0.020750 -0.007929
4.47783 4.52463 7.74456 0.018272 0.021503 0.012420
0.09404 15.02577 1.62732 -0.002537 -0.008508 0.018032
7.15301 4.43727 6.51692 -0.010729 0.005035 -0.009218
1.40328 4.40159 1.68831 -0.009889 0.005684 0.009273
2.02081 15.03325 1.14208 -0.009426 0.027404 0.020727
0.42205 15.72995 7.78755 -0.568787 0.229691 -0.217870
7.15231 4.40477 1.09610 -0.008159 0.005523 -0.008566
1.40967 4.44960 7.09086 -0.009932 0.007342 0.010567
7.22118 15.72812 5.64954 -0.008036 0.154901 -0.123795
3.93658 15.03873 1.64767 0.008665 0.006345 0.018764
3.32266 4.42668 6.51317 -0.009682 0.011435 -0.009927
5.23735 4.41023 1.68731 -0.008599 0.005528 0.007670
5.84202 15.04319 1.13591 0.001823 0.005631 -0.002727
3.32014 4.40659 1.09743 -0.008144 0.004418 -0.006566
5.23916 4.44277 7.09210 -0.009420 0.004075 0.010682
3.31575 19.06629 7.10604 -0.057662 0.217877 0.045913
3.63474 17.42658 6.68022 -1.447590 -1.084850 1.860172
6.11070 17.21349 7.77771 -0.210744 -0.136667 -0.020654
2.38412 17.18764 4.15871 0.220460 0.127848 0.299313
4.15736 17.27378 9.42392 -0.167586 0.029524 -0.270336
0.96586 16.95454 6.20932 0.050410 -0.069751 -0.029601
3.30377 20.02584 7.21300 -0.055755 -0.051632 0.036055
4.51855 17.75954 5.66167 2.206507 0.805694 -1.927185
-----------------------------------------------------------------------------------
total drift: 0.014112 -0.001597 0.009070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4040681725 eV
energy without entropy= -445.4072688221 energy(sigma->0) = -445.40513506
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.719
5 0.705 0.920 0.152 1.776
6 0.707 0.931 0.150 1.788
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.728
10 0.706 0.916 0.147 1.769
11 0.630 0.943 0.475 2.048
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.706
15 0.723 0.919 0.060 1.701
16 0.709 0.927 0.148 1.784
17 0.706 0.911 0.144 1.761
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.723 0.918 0.056 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.708
24 0.723 0.927 0.057 1.707
25 0.722 0.934 0.063 1.719
26 0.709 0.915 0.147 1.771
27 0.708 0.929 0.150 1.787
28 0.723 0.949 0.061 1.733
29 0.706 0.914 0.147 1.767
30 0.723 0.942 0.060 1.725
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.709
36 0.709 0.937 0.150 1.796
37 0.707 0.911 0.151 1.769
38 0.722 0.926 0.057 1.705
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.625 0.937 0.473 2.035
43 1.239 2.964 0.006 4.209
44 1.247 2.932 0.009 4.188
45 1.247 2.930 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.934 0.009 4.190
48 1.249 2.926 0.010 4.185
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.248 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.931 0.009 4.188
56 1.236 2.974 0.005 4.215
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.136 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 0.155 0.006 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
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 0.145
74 0.993 2.059 0.026 3.078
75 1.474 3.748 0.006 5.228
76 1.476 3.745 0.006 5.227
77 1.476 3.745 0.006 5.226
78 1.474 3.754 0.005 5.233
79 1.471 3.746 0.007 5.224
80 1.490 3.673 0.014 5.177
--------------------------------------------------
tot 61.80 110.44 4.95 177.19
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 710.693
User time (sec): 709.153
System time (sec): 1.540
Elapsed time (sec): 710.750
Maximum memory used (kb): 1577884.
Average memory used (kb): N/A
Minor page faults: 157410
Major page faults: 0
Voluntary context switches: 7682