vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.22 15:38:00
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.160 0.968 0.189- 89 1.60 39 1.90
2 0.651 0.503 0.027- 41 1.12 48 1.98 4 2.59
3 0.787 0.029 0.928-
4 0.859 0.566 0.055- 41 2.15 2 2.59
5 0.472 0.304 0.908-
6 0.674 0.338 0.224- 83 1.37
7 0.384 0.783 0.729- 95 1.81
8 0.648 0.073 0.380-
9 0.258 0.009 0.646- 20 1.24
10 0.420 0.275 0.408- 34 0.22
11 0.896 0.825 0.042- 64 1.46
12 0.541 0.386 0.151- 58 2.14
13 0.401 0.189 0.144- 29 1.83
14 0.954 0.690 0.735- 105 2.18
15 0.062 0.232 0.272- 28 1.92 32 2.66
16 0.447 0.831 0.545- 55 1.90
17 0.112 0.552 0.667- 93 1.59
18 0.545 0.586 0.495- 116 0.31 33 0.56 108 1.67 24 2.08 21 2.24
19 0.587 0.989 0.640- 131 1.39
20 0.150 0.002 0.639- 9 1.24
21 0.411 0.514 0.540- 108 0.76 33 1.69 116 2.03 18 2.24
22 0.132 0.130 0.053- 73 1.35 44 1.68 70 2.02
23 0.724 0.809 0.804-
24 0.499 0.632 0.435- 18 2.08 116 2.15 33 2.46 31 2.65
25 0.261 0.001 0.861- 51 1.83
26 0.935 0.209 0.555- 115 0.80
27 0.556 0.315 0.588- 75 1.80
28 0.899 0.267 0.257- 15 1.92
29 0.479 0.071 0.115- 13 1.83 84 1.94
30 0.495 0.736 0.904- 74 1.98 111 2.02 114 2.08
31 0.628 0.683 0.368- 79 1.67 24 2.65
32 0.002 0.042 0.316- 15 2.66
33 0.515 0.571 0.508- 116 0.42 18 0.56 108 1.17 21 1.69 24 2.46
34 0.414 0.287 0.413- 10 0.22
35 0.260 0.571 0.281-
36 0.057 0.600 0.439- 67 1.54
37 0.701 0.622 0.884-
38 0.104 0.842 0.917-
39 0.148 0.118 0.216- 1 1.90
40 0.336 0.816 0.844- 114 1.22
41 0.728 0.533 0.008- 2 1.12 4 2.15
42 0.757 0.820 0.182-
43 0.161 0.182 0.529- 128 1.00
44 0.074 0.997 0.040- 73 1.34 22 1.68
45 0.436 0.580 0.969- 111 1.33
46 0.539 0.484 0.241-
47 0.942 0.591 0.271-
48 0.490 0.431 0.023- 2 1.98
49 0.337 0.039 0.430- 85 0.95
50 0.208 0.028 0.362-
51 0.411 0.964 0.879- 25 1.83
52 0.265 0.461 0.975-
53 0.097 0.436 0.574-
54 0.214 0.359 0.655-
55 0.355 0.949 0.517- 16 1.90
56 0.062 0.068 0.956- 119 1.18
57 0.971 0.993 0.223- 89 1.53
58 0.660 0.236 0.151- 12 2.14
59 0.813 0.389 0.958-
60 0.891 0.315 0.359-
61 0.648 0.174 0.784- 81 1.28
62 0.787 0.741 0.589-
63 0.229 0.450 0.437-
64 0.907 0.919 0.074- 11 1.46
65 0.708 0.691 0.435- 69 0.85
66 0.925 0.471 0.502- 98 1.30
67 0.086 0.719 0.461- 118 0.93 36 1.54
68 0.704 0.856 0.719-
69 0.758 0.636 0.431- 65 0.85
70 0.006 0.224 0.083- 22 2.02
71 0.660 0.499 0.716-
72 0.824 0.324 0.638-
73 0.055 0.062 0.074- 44 1.34 22 1.35
74 0.590 0.676 0.951- 30 1.98
75 0.456 0.263 0.548- 27 1.80
76 0.010 0.218 0.635- 86 1.39
77 0.494 0.877 0.316-
78 0.035 0.151 0.746-
79 0.771 0.649 0.361- 31 1.67
80 0.624 0.427 0.845-
81 0.635 0.064 0.793- 61 1.28
82 0.601 0.793 0.017-
83 0.754 0.430 0.224- 6 1.37
84 0.441 0.007 0.061- 102 1.53 29 1.94
85 0.302 0.962 0.429- 49 0.95
86 0.010 0.219 0.678- 76 1.39
87 0.789 0.088 0.657- 129 1.17
88 0.594 0.635 0.696-
89 0.094 0.941 0.231- 57 1.53 1 1.60
90 0.156 0.575 0.945- 113 1.53
91 0.461 0.521 0.843-
92 0.161 0.825 0.604-
93 0.242 0.518 0.682- 17 1.59
94 0.451 0.141 0.589-
95 0.315 0.851 0.773- 7 1.81
96 0.558 0.888 0.455-
97 0.870 0.153 0.848-
98 0.919 0.422 0.539- 66 1.30
99 0.285 0.678 0.641-
100 0.066 0.677 0.141- 101 1.45
101 0.146 0.778 0.136- 100 1.45
102 0.400 0.123 0.040- 84 1.53
103 0.395 0.788 0.248-
104 0.045 0.433 0.407-
105 0.808 0.562 0.734- 14 2.18
106 0.732 0.027 0.238-
107 0.949 0.525 0.928-
108 0.431 0.515 0.518- 21 0.76 33 1.17 116 1.41 18 1.67
109 0.389 0.039 0.301-
110 0.864 0.677 0.194-
111 0.400 0.685 0.954- 45 1.33 30 2.02
112 0.519 0.578 0.116-
113 0.208 0.617 0.904- 90 1.53
114 0.384 0.720 0.853- 40 1.22 30 2.08
115 0.945 0.143 0.547- 26 0.80
116 0.529 0.563 0.496- 18 0.31 33 0.42 108 1.41 21 2.03 24 2.15
117 0.603 0.837 0.264-
118 0.106 0.749 0.435- 67 0.93
119 0.016 0.126 0.930- 56 1.18
120 0.144 0.362 0.332-
121 0.246 0.381 0.885-
122 0.853 0.841 0.959-
123 0.989 0.331 0.590-
124 0.397 0.707 0.624-
125 0.261 0.156 0.578-
126 0.531 0.685 0.650-
127 0.587 0.221 0.748-
128 0.213 0.144 0.508- 43 1.00
129 0.764 0.142 0.687- 87 1.17
130 0.797 0.781 0.243-
131 0.612 0.050 0.604- 19 1.39
132 0.942 0.918 0.463-
133 0.083 0.018 0.773-
134 0.113 0.489 0.881-
135 0.564 0.655 0.819-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.160288250 0.968161300 0.188600340
0.651013860 0.503140820 0.027342390
0.786948170 0.028768000 0.927654390
0.859300790 0.565642800 0.054715820
0.471511270 0.303528840 0.907566940
0.673625670 0.338060130 0.224199330
0.383659700 0.782521080 0.728640410
0.648041220 0.072854360 0.380004160
0.257989370 0.009039550 0.646335870
0.419980350 0.275035500 0.407831940
0.896247890 0.825390680 0.042360650
0.541483960 0.386261910 0.151119220
0.401206110 0.188814700 0.143545360
0.954000970 0.689732340 0.735164950
0.062260310 0.231725420 0.271527580
0.447261660 0.830930640 0.544672540
0.111583390 0.552146060 0.666676650
0.544578180 0.586061320 0.494944530
0.587023680 0.988667070 0.640482010
0.149538220 0.002493590 0.638674620
0.411280730 0.513956340 0.540119550
0.132166640 0.130354780 0.052608730
0.724054690 0.808831470 0.803727910
0.499091010 0.631920930 0.434840010
0.261136500 0.001492810 0.860535750
0.935384190 0.209295540 0.555259000
0.556220360 0.314845590 0.587780120
0.899142150 0.267331300 0.257440370
0.478827150 0.071352480 0.115107020
0.495210550 0.736288780 0.903894570
0.627951190 0.682636380 0.368482750
0.001504360 0.042262510 0.316489890
0.514549040 0.570900470 0.507527910
0.414239790 0.287485860 0.412610190
0.260323970 0.570527460 0.281185460
0.056651670 0.599953610 0.439491980
0.701004430 0.622132260 0.884339580
0.104176880 0.842199610 0.916835840
0.147697640 0.117771190 0.216152770
0.336340990 0.815502180 0.844151390
0.727804020 0.532582910 0.007557780
0.757422550 0.819926030 0.181612340
0.160858460 0.182161150 0.529188070
0.073774600 0.996876200 0.040464070
0.436005100 0.579808820 0.968828380
0.539046900 0.483647720 0.240504800
0.942128860 0.591236850 0.270516420
0.489853290 0.430947000 0.023468040
0.336879590 0.038818850 0.430486650
0.208023650 0.028451890 0.362197180
0.411278270 0.964241060 0.878923390
0.265053220 0.461222330 0.974761180
0.097252120 0.436015560 0.573619740
0.213626640 0.358684540 0.654740770
0.355198010 0.948881650 0.517151950
0.062401380 0.068308590 0.956104940
0.970875440 0.992988350 0.222546750
0.660055090 0.236107640 0.150797790
0.813386500 0.389319970 0.957752710
0.891145440 0.314933930 0.359363950
0.648239810 0.173927190 0.784061510
0.786693240 0.740697060 0.589321000
0.229336100 0.449524160 0.436573360
0.907290190 0.918587430 0.073681970
0.708172250 0.691227160 0.435174570
0.925292710 0.470631260 0.502362170
0.086406270 0.719444330 0.460962620
0.703524770 0.855827810 0.718982970
0.758494270 0.635640940 0.430652420
0.006082670 0.224337040 0.083046020
0.659822550 0.499427460 0.716191890
0.823658060 0.323568270 0.637778610
0.054945140 0.062080690 0.074377270
0.589691890 0.676133170 0.951173150
0.456287050 0.262692960 0.547969570
0.009600290 0.217572260 0.634837770
0.493781660 0.877473840 0.316349870
0.034602060 0.151061850 0.745688930
0.771030090 0.648615780 0.360779610
0.623789020 0.427382130 0.844529060
0.635219510 0.063622700 0.793237010
0.601019220 0.793075900 0.017413340
0.754375010 0.429754250 0.224209980
0.440610890 0.007305600 0.060999530
0.302338160 0.961554800 0.428737230
0.009812150 0.219101510 0.677719480
0.789417340 0.088188420 0.657346480
0.594282930 0.634699700 0.695779580
0.094487520 0.940814720 0.231497350
0.156438180 0.574502390 0.944895390
0.461074050 0.520650320 0.842524650
0.160503390 0.825397770 0.603823990
0.241509290 0.517947300 0.682301210
0.451265320 0.140774650 0.589152060
0.315346100 0.851423090 0.773477570
0.558411130 0.887868070 0.454673980
0.869777230 0.152894500 0.847503920
0.918773000 0.422416130 0.538671310
0.285416770 0.678336880 0.640516930
0.065721390 0.677388540 0.141051740
0.145673990 0.777902570 0.135803460
0.399698910 0.122580530 0.039803190
0.394577250 0.788372000 0.248495040
0.044603960 0.433109050 0.407287500
0.807511490 0.562016670 0.733834060
0.732083240 0.026967420 0.237800780
0.949496910 0.525008740 0.927630580
0.431140190 0.514770270 0.517790790
0.388553750 0.038584250 0.301257780
0.864386640 0.676581060 0.194137390
0.399916220 0.684767470 0.953837240
0.518968650 0.577616280 0.116045400
0.208480660 0.616836690 0.903928280
0.383708650 0.720417860 0.852963070
0.944683990 0.142871010 0.546621630
0.528937560 0.563041690 0.495791070
0.602566470 0.836821700 0.264077910
0.106162650 0.749092480 0.434887530
0.016118400 0.125891430 0.930231130
0.143543370 0.361796950 0.332161580
0.245536840 0.380966730 0.884680530
0.853146900 0.840908980 0.959210950
0.988591640 0.330822940 0.589632330
0.397388800 0.706977300 0.624058880
0.260506590 0.155830090 0.577859250
0.530857430 0.685440880 0.650349060
0.586533970 0.221110950 0.748333120
0.213228880 0.143537690 0.508121770
0.763614820 0.142103670 0.686954490
0.796583140 0.781486530 0.243284410
0.611800450 0.049526790 0.603927560
0.941788190 0.917869690 0.462656540
0.082906550 0.018354280 0.772961170
0.113102250 0.489012980 0.881108520
0.563890540 0.655224150 0.818552070
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 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. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -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= -0.287E-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 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 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 = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
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 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.16028825 0.96816130 0.18860034
0.65101386 0.50314082 0.02734239
0.78694817 0.02876800 0.92765439
0.85930079 0.56564280 0.05471582
0.47151127 0.30352884 0.90756694
0.67362567 0.33806013 0.22419933
0.38365970 0.78252108 0.72864041
0.64804122 0.07285436 0.38000416
0.25798937 0.00903955 0.64633587
0.41998035 0.27503550 0.40783194
0.89624789 0.82539068 0.04236065
0.54148396 0.38626191 0.15111922
0.40120611 0.18881470 0.14354536
0.95400097 0.68973234 0.73516495
0.06226031 0.23172542 0.27152758
0.44726166 0.83093064 0.54467254
0.11158339 0.55214606 0.66667665
0.54457818 0.58606132 0.49494453
0.58702368 0.98866707 0.64048201
0.14953822 0.00249359 0.63867462
0.41128073 0.51395634 0.54011955
0.13216664 0.13035478 0.05260873
0.72405469 0.80883147 0.80372791
0.49909101 0.63192093 0.43484001
0.26113650 0.00149281 0.86053575
0.93538419 0.20929554 0.55525900
0.55622036 0.31484559 0.58778012
0.89914215 0.26733130 0.25744037
0.47882715 0.07135248 0.11510702
0.49521055 0.73628878 0.90389457
0.62795119 0.68263638 0.36848275
0.00150436 0.04226251 0.31648989
0.51454904 0.57090047 0.50752791
0.41423979 0.28748586 0.41261019
0.26032397 0.57052746 0.28118546
0.05665167 0.59995361 0.43949198
0.70100443 0.62213226 0.88433958
0.10417688 0.84219961 0.91683584
0.14769764 0.11777119 0.21615277
0.33634099 0.81550218 0.84415139
0.72780402 0.53258291 0.00755778
0.75742255 0.81992603 0.18161234
0.16085846 0.18216115 0.52918807
0.07377460 0.99687620 0.04046407
0.43600510 0.57980882 0.96882838
0.53904690 0.48364772 0.24050480
0.94212886 0.59123685 0.27051642
0.48985329 0.43094700 0.02346804
0.33687959 0.03881885 0.43048665
0.20802365 0.02845189 0.36219718
0.41127827 0.96424106 0.87892339
0.26505322 0.46122233 0.97476118
0.09725212 0.43601556 0.57361974
0.21362664 0.35868454 0.65474077
0.35519801 0.94888165 0.51715195
0.06240138 0.06830859 0.95610494
0.97087544 0.99298835 0.22254675
0.66005509 0.23610764 0.15079779
0.81338650 0.38931997 0.95775271
0.89114544 0.31493393 0.35936395
0.64823981 0.17392719 0.78406151
0.78669324 0.74069706 0.58932100
0.22933610 0.44952416 0.43657336
0.90729019 0.91858743 0.07368197
0.70817225 0.69122716 0.43517457
0.92529271 0.47063126 0.50236217
0.08640627 0.71944433 0.46096262
0.70352477 0.85582781 0.71898297
0.75849427 0.63564094 0.43065242
0.00608267 0.22433704 0.08304602
0.65982255 0.49942746 0.71619189
0.82365806 0.32356827 0.63777861
0.05494514 0.06208069 0.07437727
0.58969189 0.67613317 0.95117315
0.45628705 0.26269296 0.54796957
0.00960029 0.21757226 0.63483777
0.49378166 0.87747384 0.31634987
0.03460206 0.15106185 0.74568893
0.77103009 0.64861578 0.36077961
0.62378902 0.42738213 0.84452906
0.63521951 0.06362270 0.79323701
0.60101922 0.79307590 0.01741334
0.75437501 0.42975425 0.22420998
0.44061089 0.00730560 0.06099953
0.30233816 0.96155480 0.42873723
0.00981215 0.21910151 0.67771948
0.78941734 0.08818842 0.65734648
0.59428293 0.63469970 0.69577958
0.09448752 0.94081472 0.23149735
0.15643818 0.57450239 0.94489539
0.46107405 0.52065032 0.84252465
0.16050339 0.82539777 0.60382399
0.24150929 0.51794730 0.68230121
0.45126532 0.14077465 0.58915206
0.31534610 0.85142309 0.77347757
0.55841113 0.88786807 0.45467398
0.86977723 0.15289450 0.84750392
0.91877300 0.42241613 0.53867131
0.28541677 0.67833688 0.64051693
0.06572139 0.67738854 0.14105174
0.14567399 0.77790257 0.13580346
0.39969891 0.12258053 0.03980319
0.39457725 0.78837200 0.24849504
0.04460396 0.43310905 0.40728750
0.80751149 0.56201667 0.73383406
0.73208324 0.02696742 0.23780078
0.94949691 0.52500874 0.92763058
0.43114019 0.51477027 0.51779079
0.38855375 0.03858425 0.30125778
0.86438664 0.67658106 0.19413739
0.39991622 0.68476747 0.95383724
0.51896865 0.57761628 0.11604540
0.20848066 0.61683669 0.90392828
0.38370865 0.72041786 0.85296307
0.94468399 0.14287101 0.54662163
0.52893756 0.56304169 0.49579107
0.60256647 0.83682170 0.26407791
0.10616265 0.74909248 0.43488753
0.01611840 0.12589143 0.93023113
0.14354337 0.36179695 0.33216158
0.24553684 0.38096673 0.88468053
0.85314690 0.84090898 0.95921095
0.98859164 0.33082294 0.58963233
0.39738880 0.70697730 0.62405888
0.26050659 0.15583009 0.57785925
0.53085743 0.68544088 0.65034906
0.58653397 0.22111095 0.74833312
0.21322888 0.14353769 0.50812177
0.76361482 0.14210367 0.68695449
0.79658314 0.78148653 0.24328441
0.61180045 0.04952679 0.60392756
0.94178819 0.91786969 0.46265654
0.08290655 0.01835428 0.77296117
0.11310225 0.48901298 0.88110852
0.56389054 0.65522415 0.81855207
position of ions in cartesian coordinates (Angst):
1.79522840 10.84340656 6.11065102
7.29135523 5.63517718 0.88589344
8.81381950 0.32220160 30.05600224
9.62416885 6.33519936 1.77279257
5.28092622 3.39952301 29.40516886
7.54460750 3.78627346 7.26405829
4.29698864 8.76423610 23.60794928
7.25806166 0.81596883 12.31213478
2.88948094 0.10124296 20.94128219
4.70377992 3.08039760 13.21375486
10.03797637 9.24437562 1.37248506
6.06462035 4.32613339 4.89626273
4.49350843 2.11472464 4.65086966
10.68481086 7.72500221 23.81934438
0.69731547 2.59532470 8.79749359
5.00933059 9.30642317 17.64739030
1.24973397 6.18403587 21.60032346
6.09927562 6.56388678 16.03620277
6.57466522 11.07307118 20.75161712
1.67482806 0.02792821 20.69305769
4.60634418 5.75631101 17.49987342
1.48026637 1.45997354 1.70452285
8.10941253 9.05891246 26.04078428
5.58981931 7.07751442 14.08881632
2.92472880 0.01671947 27.88135830
10.47630293 2.34411005 17.99039160
6.22966803 3.52627061 19.04407589
10.07039208 2.99411056 8.34106799
5.36286408 0.79914778 3.72946745
5.54635816 8.24643434 29.28618407
7.03305333 7.64552746 11.93884110
0.01684883 0.47334011 10.25427244
5.76294925 6.39408526 16.44390428
4.63948565 3.21984163 13.36857016
2.91562846 6.38990755 9.11040890
0.63449870 6.71948043 14.23954015
7.85124962 6.96788131 28.65260239
1.16678106 9.43263563 29.70548122
1.65421357 1.31903733 7.00334975
3.76701909 9.13362442 27.35050504
8.15140502 5.96492859 0.24487207
8.48313256 9.18317154 5.88423982
1.80161475 2.04020488 17.14569347
0.82627552 11.16501344 1.31103587
4.88325712 6.49385878 31.39003951
6.03732528 5.41685446 7.79235552
10.55184323 6.62185272 8.76473201
5.48635685 4.82660640 0.76036450
3.77305141 0.43477112 13.94776746
2.32986488 0.31866117 11.73518863
4.60631662 10.79949987 28.47711784
2.96859606 5.16569010 31.58226223
1.08922374 4.88337427 18.58527958
2.39261837 4.01726685 21.21360095
3.97821771 10.62747448 16.75572318
0.69889546 0.76505621 30.97780006
10.87380493 11.12146952 7.21051470
7.39261701 2.64440557 4.88584840
9.10992880 4.36038366 31.03118780
9.98082893 3.52726002 11.64339198
7.26028587 1.94798453 25.40359292
8.81096429 8.29580707 19.09400040
2.56856432 5.03467059 14.14497686
10.16165013 10.28817922 2.38729583
7.93152920 7.74174419 14.09965607
10.36327835 5.27107011 16.27653431
0.96775022 8.05777650 14.93518889
7.87947742 9.58527147 23.29504823
8.49513582 7.11917853 13.95313841
0.06812590 2.51257485 2.69069105
7.39001256 5.59358755 23.20461724
9.22497027 3.62396462 20.66402696
0.61538557 0.69530373 2.40982355
6.60454917 7.57269150 30.81801006
5.11041496 2.94216115 17.75421407
0.10752325 2.43680931 20.56874375
5.53035459 9.82770701 10.24973579
0.38754307 1.69189272 24.16032133
8.63553701 7.26449674 11.68925936
6.98643702 4.78667986 27.36274154
7.11445851 0.71257424 25.70087912
6.73141526 8.88245008 0.56419222
8.44900011 4.81324760 7.26440335
4.93484197 0.08182272 1.97638477
3.38618739 10.76941376 13.89108625
0.10989608 2.45393691 21.95811115
8.84147421 0.98771030 21.29802595
6.65596882 7.10863664 22.54325839
1.05826022 10.53712486 7.50051414
1.75210762 6.43442677 30.61461064
5.16402936 5.83128358 27.29779866
1.79763797 9.24445502 19.56389728
2.70490405 5.80100976 22.10655920
5.05417158 1.57667608 19.08852674
3.53187632 9.53593861 25.06067327
6.25420466 9.94412238 14.73143695
9.74150498 1.71241840 27.45912701
10.29025760 4.73106066 17.45295044
3.19666782 7.59737306 20.75274853
0.73607957 7.58675165 4.57007638
1.63154869 8.71250878 4.40003210
4.47662779 1.37290194 1.28962336
4.41926520 8.82976640 8.05123930
0.49956435 4.85082136 13.19611500
9.04412869 6.29458670 23.77622354
8.19933229 0.30203510 7.70474527
10.63436539 5.88009789 30.05523079
4.82877013 5.76542702 16.77642160
4.35180200 0.43214360 9.76075207
9.68113037 7.57770787 6.29005144
4.47906166 7.66939566 30.90432658
5.81244888 6.46930234 3.75987096
2.33498339 6.90857093 29.28727627
4.29753688 8.06868003 27.63600347
10.58046069 1.60015531 17.71054081
5.92410067 6.30606693 16.06363067
6.74874446 9.37240304 8.55612428
1.18902168 8.38983578 14.09035597
0.18052608 1.40998402 30.13948861
1.60768574 4.05212584 10.76203519
2.75001261 4.26682738 28.66364917
9.55524528 9.41818058 31.07843478
11.07222637 3.70521693 19.10408749
4.45075456 7.91814576 20.21950771
2.91767381 1.74529701 18.72263970
5.94560322 7.67693786 21.07130954
6.56918046 2.47644264 24.24599309
2.38816346 1.60762213 16.46314535
8.55248598 1.59156110 22.25732548
8.92173117 8.75264914 7.88241488
6.85216504 0.55470005 19.56725294
10.54802773 10.28014053 14.99007190
0.92855336 0.20556794 25.04394191
1.26674520 5.47694538 28.54791605
6.31557405 7.33851048 26.52108707
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650560. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13853. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1333
Maximum index for augmentation-charges 1024 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.6905577E+04 (-0.2353564E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = -8365.25659217
-Hartree energ DENC = -24262.13155840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1852.03731823
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02752301
eigenvalues EBANDS = -1915.61995804
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6905.57730311 eV
energy without entropy = 6905.54978010 energy(sigma->0) = 6905.56812877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------