CASINO manual - Theory of Condensed Matter

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Note that this facility only exists in the official version of crystal03 in binaries produced after December 2003, and that some early versions of crystal03 had a broken pseudopotential evaluator (which should now be fixed). The crystal run script included with casino will actually force the production of gwfn.data automatically if you invoke it with the -qmc flag when running the calculations, so all you need to do is type run -qmc input filename. If the calculation is periodic, the script will ask you how many different supercell sizes N you wish to generate, and then to input N sets of integer triplets indicating the supercell sizes (these must be a subset of the MP shrinking factors in the crystal input file). For example, % run -qmc h Number of different QMC supercell sizes to calculate? (Maximum 5) % 1 Size of cell 1? (e.g., 2 2 2) % 2 2 2 Put the script in the background with ‘Ctrl-Z’ then ‘bg’. If you want to do this by hand, rather than letting the run script do it for you, then the relevant part of the crystal properties input file looks like this (for periodic systems): QMC 2 ! want to generate 2 supercell sizes i.e. 2 2 2 ! a 2x2x2 one 3 3 3 ! and a 3x3x3 one END For molecules, only the keyword ‘QMC’ is required with no additional input. 8.4.4 Generating gwfn.data files with CRYSTAL06/09 Note this is only possible with versions of crystal06 from 1 0 2 onwards, since the 1 0 1 version does not recognize the required CRYAPI OUT keyword. The entire process is automated by running crystal06/09 with the supplied script runcrystal. If you choose to do this, then simply typing runcrystal -qmc input filename will run the SCF calculation as normal then invoke all the necessary post-processing to generate the gwfn.data file automatically. The crystal09 version is run by default; crystal06 may be selected using the -06 flag. The only complication is in periodic systems where, before executing the crystal code, the run script will ask you how many different supercell sizes you require. You then need to input that many integer triplets (divisors of the crystal ‘shrinking factors’) to specify the size of each of the supercells. A gwfn.data file will then be generated for each required cell (appropriately labelled with the integer triplet—rename them before running with casino). Running the gwfn.data generation procedure manually If you choose to run crystal06/09 without our runcrystal script (say, with the scripts provided by the Torino people) then you will need to carry out the following manual procedure to generate the gwfn.data file(s). Note that runcrystal is an old csh script that does not support the CASINO archicture system (like, e.g., runqmc, runpwscf, runlouis). It is hoped that a modernized bash version which does this might appear in the future. Molecules After completing a converged DFT/HF run with the crystal06/09 crystal binary, the properties program needs to be run to produce the formatted data files needed by the casino crysgen06/09 utilities. A minimal input file for the properties program in the case of a nonperiodic system is: NEWK 1 0 CRYAPI_OUT END 104
After successfully running properties, the directory should contain the files GRED.DAT and KRED.DAT. Note that GRED.DAT has a slightly different format in crystal09. Running the casino utility crysgen06 or crysgen09 in the same directory reads these files and writes gwfn.data for use in casino. 1D/2D/3D periodic systems For periodic systems, the k-point mesh used within crystal06 should be an integer multiple of the supercell size that is used in casino. Within crystal06/09, the mesh is defined using the SHRINK keyword followed by 1, 2 or 3 integers depending on the number of periodic dimensions. Next, the input for the properties program needs one additional line after the NEWK keyword. To simply output the full k-point mesh that was used with crystal06, use the following: NEWK 0 0 1 0 CRYAPI_OUT END After running properties successfully, the directory should contain the files GRED.DAT and KRED.DAT IMPORTANT: In periodic systems the program crysgen09 (or crysgen06 ) now needs to know some parameters related to the size of the supercells required (the converter can output several sizes of supercells in one run). These can be taken from a file called crysgen.dat (which is normally automatically produced by the runqmc script)—but if this file is not present crysgen will ask you to input this data on the command line. For reference, a typical crysgen.dat indicating that three supercells of sizes 222, 333 and 444 should be generated might look like: QMC 3 2 2 2 3 3 3 4 4 4 END The first number it reads after the QMC line is the number N of different super cell sized is should produce. After this, it takes N triples of integers each specifying one size of a supercell. These supercells have to be integer dividers of the k-point mesh that was output by the properties program. After all N triples have been given, the individual gwfn.data files are produced for use by casino. Differences between CRYSTAL03 and CRYSTAL06/09 input files The crystal03 and crystal06/09 codes have minor irritating and mutually incompatible differences in their input formats. The differences that casino users are most likely to encounter using old example input files from our distributions are as follows: • In crystal06/09 there are now three sections to the input file rather than four. To update earlier input files, delete the superfluous END statement after the third section. • The shrinking factors of the Monkhorst and Gilat nets are now given by the SHRINK keyword followed by, e.g., ‘8 16’, rather than the old three numbers at the start of the fourth section. • The TOLSCF keyword—which is common in input files round here—no longer works. Replace this block with the TOLDEE block which contains one number (the usual energy threshold, e.g., 7). • In crystal09 the format of user-defined INPUT pseudopotentials changed. If you happen to be using a pseudopotential taken from our online library before February 2012, then it will cease to work, and crystal09 will stop with an error message ‘RADIAL POWER IN INPUT PSEUDO OUT OF RANGE’. The solution is to add a zero to the line after ‘INPUT’ in each pseudopotential. The casino online library and examples were updated to reflect this change in February 2012. See Question D4 of the casino FAQ. Parallel CRYSTAL 105
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CASINO User’s Guide Version 2.13
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8.6 GAUSSIAN94/98/03/09 . . . . . .
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29.2 Fourier transformation of CASI
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1 Introduction casino is a computer
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3.2 Legal stuff casino is given awa
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- Grossman-Mitas DMC-DFT molecular
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Your defined setup can then be perm
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- : perform compilation (default).
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6 Introductory user’s guide: how
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ATOM BASIS TYPE The basis used to r
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ENVMC v0.60: Script to extract VMC
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Std. err. in the mean DMC energy (a
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Jastrow factor from each cycle of t
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V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
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the energy becomes roughly constant
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many cores, time limits etc, which
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Set the verbosity level of the mach
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6.7 How to run coupled DFT-DMC mole
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unqmcmd --startqmc=M Start the chai
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config.out This is the name under w
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‘slater-type’: use Slater-type
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CUSTOM SPAIR DEP (Block) This input
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initial configurations come from DM
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DTDMC (Real) Time step for DMC run
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FORCES INFO (Integer) Controls the
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nucleus is assumed to lie at the or
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MOVIECELLS (Logical) If F then casi
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OPT MAXITER (Integer) Largest permi
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of G vectors and discards all those
Page 59 and 60: half a million cores, it may be des
Page 61 and 62: VM REWEIGHT (Logical) If vm reweigh
Page 63 and 64: default this is 0 hartree. It shoul
Page 65 and 66: A very detailed specification of th
Page 67 and 68: -1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
Page 69 and 70: cusp conditions; otherwise, only th
Page 71 and 72: Detailed information about each of
Page 73 and 74: |k| (outermost). Hence one can spec
Page 75 and 76: large and the wave function is near
Page 77 and 78: R(i) in atomic units 0.000000000000
Page 79 and 80: 2. The charge-density Fourier coeff
Page 81 and 82: c_767: [ 996 ] ... Compressed expan
Page 83 and 84: valence charges for each atom %%%%%
Page 85 and 86: 1988). This can be found online. An
Page 87 and 88: 1.3813695578425E+00 1.3957621401173
Page 89 and 90: PWSCF Method: DFT DFT Functional: u
Page 91 and 92: 0.125203784849961E-01 0.13042462855
Page 93 and 94: 3.3000000000000E+00 2.0000000000000
Page 95 and 96: Potential Number of grid points 200
Page 97 and 98: 9. Clearly, the total number of pos
Page 99 and 100: EBEST (DMC only) Best estimate of t
Page 101 and 102: Use G-vector set 1 Number of sets 2
Page 103 and 104: 1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
Page 105 and 106: total weight must always be include
Page 107 and 108: The exporter does not currently wor
Page 109: 8.4.2 Generating gwfn.data files wi
Page 113 and 114: % mv Test.FChk dna.Fchk run gaussia
Page 115 and 116: • By default, gaussian uses spin
Page 117 and 118: Routine Purpose qmc write Writes th
Page 119 and 120: not the case the defaults can be ch
Page 121 and 122: 8.10 TURBOMOLE Website: www.turbomo
Page 123 and 124: • crysgen06/09, crystaltoqmc: The
Page 125 and 126: • quickblock: Simple reblocking u
Page 127 and 128: • In Movie Settings choose Trajec
Page 129 and 130: the move rejection probability is h
Page 131 and 132: This leads to the single-electron d
Page 133 and 134: In the UNR [19] scheme the modified
Page 135 and 136: 13.7 Evaluating expectation values
Page 137 and 138: Population-control catastrophes sho
Page 139 and 140: where u k has the periodicity of th
Page 141 and 142: Although the constraint equations a
Page 143 and 144: 18 Wave-function updating Consider
Page 145 and 146: 19.2 Evaluating the nonlocal pseudo
Page 147 and 148: of a unit point charge at r j in ev
Page 149 and 150: 19.4.3 1D Coulomb interaction Coulo
Page 151 and 152: To investigate whether the extrapol
Page 153 and 154: correlations, such as might be enco
Page 155 and 156: where n is the order of the expansi
Page 157 and 158: terms by definition, and it can be
Page 159 and 160: which is therefore independent of r
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where the local energy, E L , is E
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Another variant of variance minimiz
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The energy minimization method used
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valid. The first problem, which ari
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• Is emin min energy too high? Th
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It may be activated by setting vmc
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that the number of configuration mo
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• It is possible to use blip orbi
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0.5 0.5 0.0 particle 1 det 1 : 9 or
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The clearup twistav script can be u
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In the infinite system limit, the s
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Note that this has the k −2 diver
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• The effective time step, Eq. (3
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1 2 H He 1.00794 4.00260 3 4 5 6 7
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and the Dirac delta function is δ(
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33.2.2 Atomic densities K eywords:
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The spin-density matrix is a two-by
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33.3.3 Homogeneous and isotropic sy
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33.4 Structure factor and spherical
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33.5 One-body density matrix, two-b
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[ where the approximation ρ (1)T
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The figure shows the localization l
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with F HFT mix = − F P mix = −
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The input keyword to activate the c
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To each walker r j , we assign a li
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37 Magnetic fields and the fixed-ph
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38 Analysis of the performance of C
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the orbitals, α = 2 [11]. The use
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39.2 Implementation basics and perf
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• Use ‘endif’ and ‘enddo’
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• Evidence of testing on serial a
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B Appendix 2: Automatic testing of
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• Delete any eepot.data and densi
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* "Generic" CASINO_ARCHs are intend
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- ‘head -n 1 /etc/redhat-release
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for a single job in an ensemble of
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inary executable. CASINO does not r
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otherwise. The following tags are o
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[2] V.R. Saunders, R. Dovesi, C. Ro
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[50] W. Janke, Statistical Analysis
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CASINO manual - Theory of Condensed Matter

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