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docs/mkdocs/docs/Running.md
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......@@ -8,7 +8,9 @@ At first you might notice that there are several executables created in the buil
* **fleur** A serial version (i.e. no MPI distributed memory parallelism, multithreading might still be used)
* **fleur_MPI** A parallel version of FLEUR able to run on multiple nodes using MPI.
In most cases you will first run the [input generator](inpgen.md) to create an [inp.xml](xml-inpThe FLEUR input generator
In most cases you will first run the [input generator](inpgen.md) to create an [inp.xml](xml-inp.md).
The FLEUR input generator
===============================
For those, who think that the [Fleur inp.xml](xml-inp.md) is too complicated, contains too many options or a too complex format, or those in need for defaults for their calculation, a inp-file generator is provided.
......
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Precompiled Binaries for FLEUR
=======================================
Here we provide binaries of FLEUR for UNIX.
They are compiled using Intel-Fortran, Intel-MPI and many libraries are statically linked in.
Nevertheless please consider that for a tuned executable it is advisable to compile on your system.
The files are usually quite huge.
**MaX-Release**:
No files provided yet
**MaX-Snapshot**: From Feb. 2019
* [inpgen](https://www.flapw.de/pm/uploads/binaries/stable/inpgen) 39MB
* [fleur](https://www.flapw.de/pm/uploads/binaries/stable/fleur) 110MB
* [fleur_MPI](https://www.flapw.de/pm/uploads/binaries/stable/fleur_MPI) 117MB
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Results for the Delta test:
===================
This is a list of results obtained by calculating the inputs of the DFT-[Delta](http://molmod.ugent.be/deltacodesdft)-project.
|Element|V'_0_' [A'^3^'/atom]| B'_0_' [GPa ] | B'_1_' [-]
|---|---|---|---|
H | 17.48708 | 10.32618 |1.524
He | 17.96132 | 0.76801 | 6.479
Li | 20.25229 | 13.76785 | 3.349
Be | 7.90706 | 123.26275 | 3.316
B | 7.24069 | 237.27958 | 3.459
C | 11.63566 | 209.37915 | 3.663
N | 28.87756 | 52.30153 | 2.530
O | 18.54643 | 49.83280 | 3.019
F | 19.18025 | 35.01605 | 5.626
Ne | 24.93847 | 1.26441 | 10.672
Na | 37.09442 | 7.71858 | 3.621
Mg | 22.93776 | 36.10742 | 4.063
Al | 16.49541 | 76.56406 | 4.360
Si | 20.46280 | 88.51818 | 4.340
P | 21.47023 | 74.22347 | 3.384
S | 17.23335 | 83.41044 | 4.163
Cl | 38.91818 | 18.98732 | 4.570
Ar | 52.60197 | 0.71241 | 8.863
K | 73.66943 | 3.58944 | 3.789
Ca | 42.23417 | 17.33311 | 3.469
Sc | 24.62511 | 54.59137 | 3.439
Ti | 17.39538 | 112.19200 | 3.590
V | 13.46918 | 184.15675 | 3.910
Cr | 11.80977 | 184.12846 | 7.278
Mn | 11.48927 | 122.56790 | 1.076
Fe | 11.38511 | 197.58030 | 3.644
Co | 10.88524 | 219.43366 | 5.322
Ni | 10.90478 | 202.17268 | 5.059
Cu | 11.97243 | 141.14923 | 5.088
Zn | 15.21979 | 75.19882 | 5.358
Ga | 20.31091 | 48.30167 | 5.271
Ge | 23.92641 | 59.09065 | 4.991
As | 22.61678 | 68.50040 | 4.296
Se | 29.79100 | 47.31347 | 4.630
Br | 39.48292 | 22.43363 | 4.779
Kr | 66.26136 | 0.61958 | 10.392
Rb | 91.06577 | 2.79906 | 3.806
Sr | 54.49266 | 11.28285 | 4.542
Y | 32.86062 | 42.02735 | 1.790
Zr | 23.40400 | 93.59103 | 3.100
Nb | 18.16337 | 168.66244 | 3.233
Mo | 15.80606 | 259.11211 | 4.433
Tc | 14.44972 | 300.10101 | 4.553
Ru | 13.78305 | 313.16207 | 4.916
Rh | 14.06152 | 258.23357 | 5.246
Pd | 15.33228 | 169.30042 | 5.735
Ag | 17.84375 | 89.57434 | 5.954
Cd | 22.89463 | 43.60423 | 7.093
In | 27.58217 | 34.81952 | 5.579
Sn | 36.85537 | 35.85623 | 4.720
Te | 34.99872 | 44.73450 | 4.676
I | 50.27411 | 18.71699 | 5.223
Sb | 31.75640 | 50.56640 | 4.570
Xe | 86.92016 | 0.56256 | 7.631
Cs | 116.61774 | 1.95855 | 3.306
Ba | 63.20920 | 8.88254 | 3.167
Lu | 29.05199 | 47.00055 | 3.775
Hf | 22.54373 | 107.88188 | 3.124
Ta | 18.29010 | 189.93752 | 3.421
W | 16.15312 | 303.71300 | 4.465
Re | 14.97209 | 364.93026 | 4.596
Os | 14.29502 | 399.58389 | 4.766
Ir | 14.50475 | 349.95035 | 5.100
Pt | 15.62711 | 250.40575 | 5.834
Au | 17.94405 | 137.35814 | 5.337
Hg | 29.76849 | 9.98230 | 8.085
Tl | 31.35182 | 27.37905 | 5.404
Pb | 31.98720 | 39.65112 | 4.823
Bi | 36.92233 | 42.64721 | 4.822
Po | 37.59827 | 45.14631 | 5.365
Rn | 93.21815 | 0.49964 | 8.101
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# Examples sorted by element
Here, you will find examples of input-files (for version 0.26e) and some results to compare to.
Inputs marked with "Delta" are used to calculate the [Delta](http://molmod.ugent.be/deltacodesdft) values. Results are found [here](delta.md).
Please click on a symbol below to choose an element or compound:
|1|2|3|4|5|6|7|8|9|10|11|12|13|14|15|16|17|18
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---
| [H][3] ||||||||||||| ||| | [He][4]
| [Li][5] | [Be][6] | ||||||||| | [B][7] | [C][8] | [N][9] | [O][10] | [F][11] | [Ne][12] |
| [Na][13] | [Mg][14] | ||||||||| | [Al][15] | [Si][16] | [P][17] | [S][18] | [Cl][19] | [Ar][20] |
| [K][21] | [Ca][22] | [Sc][23] | [Ti][24] | [V][25] | [Cr][26] | [Mn][27] | [Fe][28] | [Co][29] | [Ni][30] | [Cu][31] | [Zn][32] | [Ga][33] | [Ge][34] | [As][35] | [Se][36] | [Br][37] | [Kr][38] |
| [Rb][39] | [Sr][40] | [Y][41] | [Zr][42] | [Nb][43] | [Mo][44] | [Tc][45] | [Ru][46] | [Rh][47] | [Pd][48] | [Ag][49] | [Cd][50] | [In][51] | [Sn][52] | [Sb][53] | [Te][54] | [I][55] | [Xe][56] |
| [Cs][57] | [Ba][58] | La | [Hf][59] | [Ta][60] | [W][61] | [Re][62] | [Os][63] | [Ir][64] | [Pt][65] | [Au][66] | [Hg][67] | [Tl][68] | [Pb][69] | [Bi][70] | [Po][71] | At | [Rn][72] |
| Fr | Ra | Ac | Rf | Db | Sg | Bh | Hs | Mt | Ds | Rg | Cn | Uut | Uuq | Uup | Uuh | Uus | Uuo |
| ||| | Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | [Yb][73] | [Lu][74] |
| ||| | Th | [Pa][75] | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lr |
# Examples sorted by Bravais lattice
The following table gives examples for different crystal systems (c=cubic, t=tetragonal, o=orthorhombic, m=monoclinic, a=triclinic, h=hexagonal & trigonal) and centerings (P=primitive, F=face centered,I=body centered, A,B,C=side (A,B,C) centered). For the hexagonal crystal family we have the hexagonal primitive (hP) system and the trigonal system with hR in a setting with rhombohedral axes, while hR2 is trigonal setting with hexagonal axes. Note, that in FLEUR the monoclinic angle is always γ, so there is no mC lattice.
| | P | F | I | A | B | C |
|---|--- |--- |--- |--- |--- |---
| c | [Cr][76] | [Ag][77] | [Fe][78] | - | - | - |
| t | [Mn][79] | - | [In][80] | - | - | - |
| o | [Br][81] | [HBr][82] | [HgO][83] | [Ta2H][84] | [Ta2H][85] | [Ta2H][86] |
| m | [PdP2][87] | - | [PdP2][88] | [PdP2][89] | [PdP2][90] | - |
| a | [B][91] | - | - | - | - | - |
| | | R | R2 |
| h | [C][92] | [As][93] | [S6][94] |
[3]: examples/elements.md#hydrogen
[4]: examples/elements.md#helium
[5]: examples/elements.md#lithium
[6]: examples/elements.md#beryllium
[7]: examples/elements.md#boron
[8]: examples/elements.md#carbon
[9]: examples/elements.md#nitrogen
[10]: examples/elements.md#oxygen
[11]: examples/elements.md#fluorine
[12]: examples/elements.md#neon
[13]: examples/elements.md#sodium
[14]: examples/elements.md#magnesium
[15]: examples/elements.md#aluminium
[16]: examples/elements.md#silicon
[17]: examples/elements.md#phosporus
[18]: examples/elements.md#sulfur
[19]: examples/elements.md#chlorine
[20]: examples/elements.md#argon
[21]: examples/elements.md#potasium
[22]: examples/elements.md#calcium
[23]: examples/elements.md#scandium
[24]: examples/elements.md#titanium
[25]: examples/elements.md#vanadium
[26]: examples/elements.md#chromium
[27]: examples/elements.md#maganese
[28]: examples/elements.md#iron
[29]: examples/elements.md#cobalt
[30]: examples/elements.md#nickel
[31]: examples/elements.md#copper
[32]: examples/elements.md#zinc
[33]: examples/elements.md#gallium
[34]: examples/elements.md#germanium
[35]: examples/elements.md#arsenic
[36]: examples/elements.md#selenium
[37]: examples/elements.md#bromium
[38]: examples/elements.md#krypton
[39]: examples/elements.md#rubidium
[40]: examples/elements.md#strontium
[41]: examples/elements.md#yttrium
[42]: examples/elements.md#zirconium
[43]: examples/elements.md#niobium
[44]: examples/elements.md#molybdenum
[45]: examples/elements.md#tecnetium
[46]: examples/elements.md#ruthenium
[47]: examples/elements.md#rhodium
[48]: examples/elements.md#palladium
[49]: examples/elements.md#silver
[50]: examples/elements.md#cadmium
[51]: examples/elements.md#indium
[52]: examples/elements.md#tin
[53]: examples/elements.md#antimony
[54]: examples/elements.md#tellurium
[55]: examples/elements.md#iodine
[56]: examples/elements.md#xenon
[57]: examples/elements.md#caesium
[58]: examples/elements.md#barium
[59]: examples/elements.md#hafnium
[60]: examples/elements.md#tantalum
[61]: examples/elements.md#tungsten
[62]: examples/elements.md#rhenium
[63]: examples/elements.md#osmsium
[64]: examples/elements.md#iridium
[65]: examples/elements.md#platin
[66]: examples/elements.md#gold
[67]: examples/elements.md#mercury
[68]: examples/elements.md#thallium
[69]: examples/elements.md#lead
[70]: examples/elements.md#bismuth
[71]: examples/elements.md#polonium
[72]: examples/elements.md#radon
[73]: examples/elements.md#ytterbium
[74]: examples/elements.md#lutetium
[75]: examples/elements.md#proactinium
[76]: examples/symmetries.md#CrInp
[77]: examples/symmetries.md#AgInp
[78]: examples/symmetries.md#FeInp
[79]: examples/symmetries.md#MnInp
[80]: examples/symmetries.md#InInp
[81]: examples/symmetries.md#BrInp
[82]: examples/symmetries.md#HBrInp
[83]: examples/symmetries.md#HgOInp
[84]: examples/symmetries.md#Ta2HInp
[85]: examples/symmetries.md#Ta2HBInp
[86]: examples/symmetries.md#Ta2HCInp
[87]: examples/symmetries.md#PdP2PInp
[88]: examples/symmetries.md#PdP2IInp
[89]: examples/symmetries.md#PdP2AInp
[90]: examples/symmetries.md#PdP2BInp
[91]: examples/symmetries.md#Binp
[92]: examples/symmetries.md#Cinp
[93]: examples/symmetries.md#AsInp
[94]: examples/symmetries.md#S6Inp
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#Examples by Lattice
#CrInp
```
bcc Cr
&input film=f /
&lattice latsys=cP a0=1.8897269 a=2.87100 /
2
24.0 0.0 0.0 0.0
24.1 0.5 0.5 0.5
&atom element="Cr" id=24.0 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=1.5 /
&atom element="Cr" id=24.1 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=-1.5 /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=24 div2=24 div3=24 tkb=0.0005 /
```
#AgInp
```
fcc silver
&input film=f /
&lattice latsys=cF a0=1.8897269 a=4.16424 /
1
47 0.0 0.0 0.0
&atom element="Ag" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
```
#FeInp
```
bcc Fe
&input film=f /
&lattice latsys=cI a0=1.8897269 a=2.83351 /
1
26 0.0 0.0 0.0
&atom element="Fe" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=27 tkb=0.0005 /
```
#MnInp
```
tet manganese
&input film=f /
&lattice latsys=tP a0=1.8897269 a=2.5424166 c=3.59552 /
2
25.1 0.0 0.0 0.0
25.2 0.5 0.5 0.5
&atom element="Mn" id=25.1 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=2.3 /
&atom element="Mn" id=25.2 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=-2.3 /
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=28 div2=28 div3=20 tkb=0.0005 /
```
#InInp
```
bct In
&input film=f /
&lattice latsys=tI a0=1.8897269 a=3.29841 c=5.06256 /
1
49 0.0 0.0 0.0
&atom element="In" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 /
```
#BrInp
```
Bromium(o)
&input film=f cartesian=T /
&lattice latsys=oC a0=1.8897269 a=8.22860 b=4.22731 c=9.03323 /
4
35 0 0.37574 0.88284
35 0 0.12426 0.38284
35 0 0.87574 0.61716
35 0 0.62426 0.11716
&atom element="Br" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 /
```
#HBrInp
```
HBr oF (ICSD # 28842)
&input film=f cartesian=t /
&lattice latsys='oF', a0=1.889727, a=5.5550, b=5.6400, c=6.0630 /
-2
1 0.0 0.0 0.0
35 0.0 0.0 0.5
&gen 3 ! in this example the generators
-1 0 0 0.0 ! are not necessary, the number of
0 1 0 0.0 ! atoms should then be "2"
0 0 1 0.0
1 0 0 0.0 ! as in the int. tables
0 -1 0 0.0 ! F m m m(69)
0 0 1 0.0 ! http://www.cryst.ehu.es
1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0 / ! we leave out the centering translation
```
#HgOInp
```
HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627
&input film=f cartesian=t /
! 3.311 5.526 3.526 90. 90. 90.
&lattice latsys='oI', a0=1.8897269 a=3.311 b=5.526 c=3.526 /
-2
80 0.000 0.00 0.00
8 0.0 0.5 0.17
&gen 2 ! (generators not really necessary)
-1 0 0 0.0
0 1 0 0.0 ! as in the int. tables
0 0 1 0.0 ! for I m m 2(44)
-1 0 0 0.0
0 -1 0 0.0
0 0 1 0.0 / ! we leave out the translation
&atom element="Hg" lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /
```
#Ta2HInp
```
Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
&input film=f cartesian=t /
&lattice latsys='oA', a0=1.8897269 a=4.67 b=4.67 c=3.303 /
-2
73 0.2624 0.25 0.25 ! A-centered setting like in #28022
1 0.000 0.00 0.00 ! use H for D
&gen 2 ! as in the int. tables
-1 0 0 0.0 ! for C 2 2 2
0 -1 0 0.0 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0 / ! we leave out the translation
&atom element="Ta" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /
```
#Ta2HBInp
```
Ta2D from ICSD database #61486 but with oB setting
&input film=f cartesian=t /
&lattice latsys='oB', a0=1.8897269 a=4.67 b=4.67 c=3.303 /
-2
73 0.25 0.2624 0.25 ! B centered setting
1 0.000 0.00 0.00 ! use H for D
&gen 2 ! as in the int. tables
-1 0 0 0.0 ! for C 2 2 2
0 -1 0 0.0 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0 / ! we leave out the translation
&atom element="Ta" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /
```
#Ta2HCInp
```
Ta2D from ICSD database #61486 but with oC setting
&input film=f cartesian=t /
&lattice latsys='oC', a0=1.8897269 a=4.67 b=3.303 c=4.67 /
-2
73 0.25 0.25 0.2624 ! C centered setting
1 0.000 0.00 0.00 ! use H for D
&gen 2 ! as in the int. tables
-1 0 0 0.0 ! for C 2 2 2
0 -1 0 0.0 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0 / ! we leave out the translation
&atom element="Ta" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /
```
#PdP2PInp
```
PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)
! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd 1 +0.00 4c 0.2500 0.2500 0.0000 0.3220
! P 1 +0.00 8f 0.1886 0.1237 0.3349 0.1620
&input film=f cartesian=f /
&lattice latsys='mP' a0=1.889727, a=5.8740, b=6.7787, c=5.8570, gamma=121.769 /
12
46 0.0000 0.2500 0.2500
46 0.0000 -.2500 -.2500
46 0.5000 0.7500 0.2500
46 0.5000 0.2500 -.2500
15 0.3349 0.1886 0.1237
15 -.3349 -.1886 -.1237
15 0.1651 -.1886 0.1237
15 -.1651 0.1886 -.1237
15 0.3349 0.6886 0.6237
15 -.3349 -.6886 -.6237
15 0.1651 -.6886 0.6237
15 -.1651 0.6886 -.6237
```
#PdP2IInp
```
PdP2 (mI) from ICSD database # 48163 (published data)
! I 1 2/c 1 setting: 6.207 5.857 5.874 90. 111.80 90.
! Pd 1 +0.00 4d 0.25 0.75 0.25
! P 1 +0.00 8f 0.1886 0.1237 0.3537
&input film=f cartesian=t /
&lattice latsys='mI' a0=1.889727, a=5.874, b=6.207, c=5.857, gamma=111.8 /
-2
46 0.2500 0.2500 0.7500
15 0.3537 0.1886 0.1237
&gen 2 ! as in the int. tables
-1 0 0 0.5 ! for I 1 2/c 1(15)
0 -1 0 0.0 ! but now I 1 1 2/a
0 0 1 0.0
-1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0 / ! inversion
```
#PdP2AInp
```
PdP2 (mA) from ICSD database # 48163 (standardized data)
! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd 1 +0.00 4c 0.2500 0.2500 0.0000 0.3220
! P 1 +0.00 8f 0.1886 0.1237 0.3349 0.1620
&input film=f cartesian=t /
&lattice latsys='mA' a0=1.889727, a=5.8740, b=6.7787, c=5.8570, gamma=121.769 /
-2
46 0.0000 0.2500 0.2500
15 0.3349 0.1886 0.1237
&gen 2 ! as in the int. tables
-1 0 0 0.5 ! for A 1 1 2/a (15)
0 -1 0 0.0 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.0
0 -1 0 0.5
0 0 -1 0.5 / ! inversion
```
#PdP2BInp
```
PdP2 (mB) from ICSD database # 48163 (standardized data)
! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd 1 +0.00 4c 0.2500 0.2500 0.0000 0.3220
! P 1 +0.00 8f 0.1886 0.1237 0.3349 0.1620
&input film=f cartesian=t /
&lattice latsys='mB' a0=1.889727, a=6.7787, b=5.8740, c=5.8570, gamma=121.769 /
-2
46 0.2500 0.0000 0.2500
15 0.1886 0.3349 0.1237
&gen 2 ! as in the int. tables
-1 0 0 0.0 ! for B 1 1 2/b (15)
0 -1 0 0.5 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.5
0 -1 0 0.0
0 0 -1 0.5 / ! inversion
```
#Binp
```
B (tricl) (APW+lo used for actual calculation)
&input film=f /
&lattice latsys=aP a0=1.8897269 a=4.90067 b=4.90067 c=5.05098 alpha=119.02035 beta=60.97965 gamma=120 /
12
5.0 0.98969 0.01031 0.67465
5.0 0.01031 0.98969 0.32535
5.0 0.98969 0.65404 0.67465
5.0 0.01031 0.34596 0.32535
5.0 0.34596 0.01031 0.67465
5.0 0.65404 0.98969 0.32535
5.0 0.77885 0.22115 0.07274
5.0 0.22115 0.77885 0.92726
5.0 0.77885 0.63043 0.07274
5.0 0.22115 0.36957 0.92726
5.0 0.36957 0.22115 0.07274
5.0 0.63043 0.77885 0.92726