001:
002: .Version 7.4.3 of ABINIT
003: .(MPI version, prepared for a i686_cygwin_gnu4.7 computer)
004: .Copyright (C) 1998-2013 ABINIT group .
005:
006:  ABINIT comes with ABSOLUTELY NO WARRANTY.
007:  It is free software, and you are welcome to redistribute it
008:  under certain conditions (GNU General Public License,
009:  see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
010:
011:  ABINIT is a project of the Universite Catholique de Louvain,
012:  Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
013:  Please read ~abinit/doc/users/acknowledgments.html for suggested
014:  acknowledgments of the ABINIT effort.
015:  For more information, see http://www.abinit.org .
016:
017: .Starting date : Sat 15 Nov 2014.
018: - ( at 02h08 )
019:  
020: - input  file    -> tbase1_1.in
021: - output file    -> tbase1_1.out
022: - root for input  files -> tbase1_1i
023: - root for output files -> tbase1_1o
024:
025:
026:  Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
027: ================================================================================
028:  Values of the parameters that define the memory need of the present run
029:    intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
030:   lmnmax =         1   lnmax =         1   mband =         2  mffmem =         1
031: P  mgfft =        30   mkmem =         1 mpssoang=         1     mpw =       752
032:   mqgrid =      3001   natom =         2    nfft =     27000    nkpt =         1
033:   nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
034:     nsym =        16  n1xccc =         0  ntypat =         1  occopt =         1
035: ================================================================================
036: P This job should need less than                       7.900 Mbytes of memory.
037:   Rough estimation (10% accuracy) of disk space for files :
038: _ WF disk file :      0.025 Mbytes ; DEN or POT disk file :      0.208 Mbytes.
039: ================================================================================
040:
041: --------------------------------------------------------------------------------
042: ------------- Echo of variables that govern the present computation ------------
043: --------------------------------------------------------------------------------
044: -
045: - outvars: echo of selected default values                                     
046: -   accesswff0 =  0 , fftalg0 =112 , wfoptalg0 =  0
047: -
048: - outvars: echo of global parameters not present in the input file             
049: -  max_nthreads =    0
050: -
051:  -outvars: echo values of preprocessed input variables --------
052:             acell      1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
053:               amu      1.00794000E+00
054:            diemac      2.00000000E+00
055:              ecut      1.00000000E+01 Hartree
056:            istwfk        2
057:            kptopt           0
058: P           mkmem           1
059:             natom           2
060:             nband           2
061:             ngfft          30      30      30
062:              nkpt           1
063:             nstep          10
064:              nsym          16
065:            ntypat           1
066:               occ      2.000000  0.000000
067:         optforces           1
068:           spgroup         123
069:            symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
070:                       -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
071:                       -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
072:                        1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
073:                        1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
074:                       -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
075:                       -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
076:                        1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
077:            toldfe      1.00000000E-06 Hartree
078:             typat      1  1
079:            xangst     -3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
080:                        3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
081:             xcart     -7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
082:                        7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
083:              xred     -7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
084:                        7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
085:             znucl        1.00000
086:
087: ================================================================================
088:
089:  chkinp: Checking input parameters for consistency.
090:
091: ================================================================================
092: == DATASET  1 ==================================================================
093: -   nproc =    1
094:
095:  Exchange-correlation functional for the present dataset will be:
096:   LDA: new Teter (4/93) with spin-polarized option - ixc=1
097:  Citation for XC functional:
098:   S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
099:
100:  Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
101:  R(1)= 10.0000000  0.0000000  0.0000000  G(1)=  0.1000000  0.0000000  0.0000000
102:  R(2)=  0.0000000 10.0000000  0.0000000  G(2)=  0.0000000  0.1000000  0.0000000
103:  R(3)=  0.0000000  0.0000000 10.0000000  G(3)=  0.0000000  0.0000000  0.1000000
104:  Unit cell volume ucvol=  1.0000000E+03 bohr^3
105:  Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees
106:
107:  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
108:         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744
109:
110: --- Pseudopotential description ------------------------------------------------
111: - pspini: atom type   1  psp file is 01h.pspgth
112: - pspatm: opening atomic psp file    01h.pspgth
113: - Goedecker-Teter-Hutter  Wed May  8 14:27:44 EDT 1996
114: -  1.00000   1.00000    960508                znucl, zion, pspdat
115:     2    1    0    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
116:  rloc=   0.2000000
117:   cc1=  -4.0663326; cc2=   0.6778322; cc3=   0.0000000; cc4=   0.0000000
118:   rrs=   0.0000000; h1s=   0.0000000; h2s=   0.0000000
119:   rrp=   0.0000000; h1p=   0.0000000
120: -  Local part computed in reciprocal space.
121:
122:  pspatm : COMMENT -
123:   the projectors are not normalized,
124:   so that the KB energies are not consistent with
125:   definition in PRB44, 8503 (1991).
126:   However, this does not influence the results obtained hereafter.
127:  pspatm: epsatm=   -0.00480358
128:          --- l  ekb(1:nproj) -->
129:  pspatm: atomic psp has been read  and splines computed
130:
131:   -1.92143215E-02                                ecore*ucvol(ha*bohr**3)
132: --------------------------------------------------------------------------------
133:
134: P newkpt: treating      2 bands with npw=     752 for ikpt=   1 by node    0
135:
136: _setup2: Arith. and geom. avg. npw (full set) are    1503.000    1503.000
137:
138: ================================================================================
139:
140:      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
141:  ETOT  1  -1.1013391225241    -1.101E+00 4.220E-04 8.396E+00 2.458E-02 2.458E-02
142:  ETOT  2  -1.1036939626391    -2.355E-03 7.374E-09 2.840E-01 1.325E-02 3.783E-02
143:  ETOT  3  -1.1037170965208    -2.313E-05 7.389E-08 1.549E-02 1.207E-03 3.662E-02
144:  ETOT  4  -1.1037223548790    -5.258E-06 4.146E-07 2.715E-04 8.561E-04 3.748E-02
145:  ETOT  5  -1.1037224212232    -6.634E-08 4.091E-09 5.700E-06 7.091E-05 3.740E-02
146:  ETOT  6  -1.1037224213136    -9.037E-11 5.808E-12 3.076E-07 1.238E-06 3.741E-02
147:
148:  At SCF step    6, etot is converged :
149:   for the second time, diff in etot=  9.037E-11 < toldfe=  1.000E-06
150:
151: Cartesian components of stress tensor (hartree/bohr^3)
152:  sigma(1 1)= -1.64358204E-05  sigma(3 2)=  0.00000000E+00
153:  sigma(2 2)=  3.60145917E-05  sigma(3 1)=  0.00000000E+00
154:  sigma(3 3)=  3.60145917E-05  sigma(2 1)=  0.00000000E+00
155:
156:================================================================================
157:
158:  ----iterations are completed or convergence reached----
159:
160:  Mean square residual over all n,k,spin=   4.9496E-12; max=  5.8078E-12
161:    0.0000  0.0000  0.0000    1  5.80785E-12 kpt; spin; max resid(k); each band:
162:   4.09E-12 5.81E-12
163:  reduced coordinates (array xred) for    2 atoms
164:       -0.070000000000      0.000000000000      0.000000000000
165:        0.070000000000      0.000000000000      0.000000000000
166:  rms dE/dt=  2.1596E-01; max dE/dt=  3.7406E-01; dE/dt below (all hartree)
167:     1       0.374055887123      0.000000000000      0.000000000000
168:     2      -0.374055887123      0.000000000000      0.000000000000
169:
170:  cartesian coordinates (angstrom) at end:
171:     1     -0.37042404601300     0.00000000000000     0.00000000000000
172:     2      0.37042404601300     0.00000000000000     0.00000000000000
173:
174:  cartesian forces (hartree/bohr) at end:
175:     1     -0.03740558871227    -0.00000000000000    -0.00000000000000
176:     2      0.03740558871227    -0.00000000000000    -0.00000000000000
177:  frms,max,avg= 2.1596127E-02 3.7405589E-02   0.000E+00  0.000E+00  0.000E+00 h/b
178:
179:  cartesian forces (eV/Angstrom) at end:
180:     1     -1.92347254650468    -0.00000000000000    -0.00000000000000
181:     2      1.92347254650468    -0.00000000000000    -0.00000000000000
182:  frms,max,avg= 1.1105174E+00 1.9234725E+00   0.000E+00  0.000E+00  0.000E+00 e/A
183:  length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
184:               =  5.291772085900  5.291772085900  5.291772085900 angstroms
185:  prteigrs : about to open file tbase1_xo_EIG
186:  Fermi (or HOMO) energy (hartree) =  -0.36525   Average Vxc (hartree)=  -0.07416
187:  Eigenvalues (hartree) for nkpt=   1  k points:
188:  kpt#   1, nband=  2, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)
189:   -0.36525  -0.01379
190:  Total charge density [el/Bohr^3]
191: ,     Maximum=    2.6907E-01  at reduced coord.    0.0000    0.0000    0.0000
192: ,Next maximum=    2.5965E-01  at reduced coord.    0.9667    0.0000    0.0000
193: ,     Minimum=    8.1874E-10  at reduced coord.    0.1000    0.5000    0.5000
194: ,Next minimum=    8.1874E-10  at reduced coord.    0.9000    0.5000    0.5000
195: ,  Integrated=    2.0000E+00
196:
197: --------------------------------------------------------------------------------
198:  Components of total free energy (in Hartree) :
199:
200:     Kinetic energy  =  1.00347260970043E+00
201:     Hartree energy  =  7.18370391928444E-01
202:     XC energy       = -6.34653320022587E-01
203:     Ewald energy    =  1.51051118525613E-01
204:     PspCore energy  = -1.92143215271889E-05
205:     Loc. psp. energy= -2.34194400712399E+00
206:     NL   psp  energy=  0.00000000000000E+00
207:     >>>>>>>>> Etotal= -1.10372242131361E+00
208:
209:  Other information on the energy :
210:     Total energy(eV)= -3.00338144812533E+01 ; Band energy (Ha)=  -7.3049716750E-01
211: --------------------------------------------------------------------------------
212:
213:  Cartesian components of stress tensor (hartree/bohr^3)
214:   sigma(1 1)= -1.64358204E-05  sigma(3 2)=  0.00000000E+00
215:   sigma(2 2)=  3.60145917E-05  sigma(3 1)=  0.00000000E+00
216:   sigma(3 3)=  3.60145917E-05  sigma(2 1)=  0.00000000E+00
217:
218: -Cartesian components of stress tensor (GPa)         [Pressure= -5.4520E-01 GPa]
219: - sigma(1 1)= -4.83558451E-01  sigma(3 2)=  0.00000000E+00
220: - sigma(2 2)=  1.05958569E+00  sigma(3 1)=  0.00000000E+00
221: - sigma(3 3)=  1.05958569E+00  sigma(2 1)=  0.00000000E+00
222:
223: == END DATASET(S) ==============================================================
224: ================================================================================
225:  
226:  -outvars: echo values of variables after computation  --------
227:             acell      1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
228:               amu      1.00794000E+00
229:            diemac      2.00000000E+00
230:              ecut      1.00000000E+01 Hartree
231:            etotal     -1.1037224213E+00
232:             fcart     -3.7405588712E-02 -0.0000000000E+00 -0.0000000000E+00
233:                        3.7405588712E-02 -0.0000000000E+00 -0.0000000000E+00
234:            istwfk        2
235:            kptopt           0
236: P           mkmem           1
237:             natom           2
238:             nband           2
239:             ngfft          30      30      30
240:              nkpt           1
241:             nstep          10
242:              nsym          16
243:            ntypat           1
244:               occ      2.000000  0.000000
245:         optforces           1
246:           spgroup         123
247:            strten     -1.6435820435E-05  3.6014591663E-05  3.6014591663E-05
248:                        0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
249:            symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
250:                       -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
251:                       -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
252:                        1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
253:                        1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
254:                       -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
255:                       -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
256:                        1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
257:            toldfe      1.00000000E-06 Hartree
258:             typat      1  1
259:            xangst     -3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
260:                        3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
261:             xcart     -7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
262:                        7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
263:              xred     -7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
264:                        7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
265:             znucl        1.00000
266:
267: ================================================================================
268:
269:
270: - Timing analysis has been suppressed with timopt=0
271:
272:
273:
274: ================================================================================
275:
276:  Suggested references for the acknowledgment of ABINIT usage.
277:
278:  The users of ABINIT have little formal obligations with respect to the ABINIT group
279:  (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
280:  However, it is common practice in the scientific literature,
281:  to acknowledge the efforts of people that have made the research possible.
282:  In this spirit, please find below suggested citations of work written by ABINIT developers,
283:  corresponding to implementations inside of ABINIT that you have used in the present run.
284:  Note also that it will be of great value to readers of publications presenting these results,
285:  to read papers enabling them to understand the theoretical formalism and details
286:  of the ABINIT implementation.
287:  For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments.
288:
289:  [1] ABINIT : First-principles approach of materials and nanosystem properties.
290:  X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
291:  D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
292:  S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
293:  M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
294:  M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
295:  Computer Phys. Comm. 180, 2582-2615 (2009).
296:  Comment : the third generic paper describing the ABINIT project.
297:  Note that a version of this paper, that is not formatted for Computer Phys. Comm.
298:  is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf .
299:  The licence allows the authors to put it on the Web.
300:
301:  [2] A brief introduction to the ABINIT software package.
302:  X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
303:  M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
304:  L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
305:  Z. Kristallogr. 220, 558-562 (2005).
306:  Comment : the second generic paper describing the ABINIT project. Note that this paper
307:  should be cited especially if you are using the GW part of ABINIT, as several authors
308:  of this part are not in the list of authors of the first or third paper.
309:  The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
310:  Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
311:  the licence allows the authors to put it on the Web).
312:
313:
314:  And optionally :
315:
316:  [3] First-principles computation of material properties : the ABINIT software project.
317:  X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
318:  M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
319:  Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
320:  Comment : the original paper describing the ABINIT project.
321:
322:  [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
323:  on computers with overlapping multiply-add instructions.
324:  S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
325: -
326: - Proc.   0 individual time (sec): cpu=          1.0  wall=          1.2
327:
328: ================================================================================
329:
330:  Calculation completed.
331: .Delivered    2 WARNINGs and   6 COMMENTs to log file.
332: +Overall time at end (sec) : cpu=          1.0  wall=          1.2
333:

行番号あり

01: Goedecker-Teter-Hutter Wed May  8 14:27:44 EDT 1996
02: 1   1   960508                    zatom,zion,pspdat
03: 2   1   0    0    2001   0.       pspcod,pspxc,lmax,lloc,mmax,r2well
04: 0.2000000 -4.0663326 0.6778322 0 0     rloc, c1, c2, c3, c4
05: 0 0 0                             rs, h1s, h2s
06: 0 0                               rp, h1p
07:   1.36 .2   0.6                   rcutoff, rloc
08:
09:

行番号なし

Goedecker-Teter-Hutter Wed May  8 14:27:44 EDT 1996
1   1   960508                    zatom,zion,pspdat
2   1   0    0    2001   0.       pspcod,pspxc,lmax,lloc,mmax,r2well
0.2000000 -4.0663326 0.6778322 0 0     rloc, c1, c2, c3, c4
0 0 0                             rs, h1s, h2s
0 0                               rp, h1p
  1.36 .2   0.6                   rcutoff, rloc


行番号あり

001: # H2 molecule in a big box
002: #
003: # In this input file, the location of the information on this or that line
004: # is not important : a keyword is located by the parser, and the related
005: # information should follow.
006: # The "#" symbol indicates the beginning of a comment : the remaining
007: # of the line will be skipped.
008:
009: #Definition of the unit cell
010: acell 10 10 10    # The keyword "acell" refers to the
011:                   # lengths of the primitive vectors (in Bohr)
012: #rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors,
013:                   # is commented, because it is precisely the default value of rprim
014:
015: #Definition of the atom types
016: ntypat 1          # There is only one type of atom
017: znucl 1           # The keyword "znucl" refers to the atomic number of the
018:                   # possible type(s) of atom. The pseudopotential(s)
019:                   # mentioned in the "files" file must correspond
020:                   # to the type(s) of atom. Here, the only type is Hydrogen.
021:
022:
023: #Definition of the atoms
024: natom 2           # There are two atoms
025: typat 1 1         # They both are of type 1, that is, Hydrogen
026: xcart             # This keyword indicates that the location of the atoms
027:                   # will follow, one triplet of number for each atom
028:   -0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 1, in Bohr
029:    0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 2, in Bohr
030:
031: #Definition of the planewave basis set
032: ecut 10.0
033:
034: #Definition of the k-point grid
035: kptopt 0          # Enter the k points manually
036: nkpt 1            # Only one k point is needed for isolated system,
037:                   # taken by default to be 0.0 0.0 0.0
038:
039: #Definition of the SCF procedure
040: nstep 10          # Maximal number of SCF cycles
041: toldfe 1.0d-6     # Will stop when, twice in a row, the difference
042:                   # between two consecutive evaluations of total energy
043:                   # differ by less than toldfe (in Hartree)
044:                   # This value is way too large for most realistic studies of materials
045: diemac 2.0        # Although this is not mandatory, it is worth to
046:                   # precondition the SCF cycle. The model dielectric
047:                   # function used as the standard preconditioner
048:                   # is described in the "dielng" input variable section.
049:                   # Here, we follow the prescriptions for molecules
050:                   # in a big box
051: # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
052:  optforces 1
053:
054:
055: #%%<BEGIN TEST_INFO>
056: #%% [setup]
057: #%% executable = abinit
058: #%% [files]
059: #%% files_to_test =
060: #%%   tbase1_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
061: #%% psp_files = 01h.pspgth
062: #%% [paral_info]
063: #%% max_nprocs = 1
064: #%% [extra_info]
065: #%% authors =
066: #%% keywords =
067: #%% description =
068: #%%<END TEST_INFO>
069:

行番号なし

# H2 molecule in a big box
#
# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow.
# The "#" symbol indicates the beginning of a comment : the remaining
# of the line will be skipped.

#Definition of the unit cell
acell 10 10 10    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
#rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors,
                  # is commented, because it is precisely the default value of rprim

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 1           # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.


#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Hydrogen
xcart             # This keyword indicates that the location of the atoms
                  # will follow, one triplet of number for each atom
  -0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 1, in Bohr
   0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 2, in Bohr

#Definition of the planewave basis set
ecut 10.0

#Definition of the k-point grid
kptopt 0          # Enter the k points manually
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
diemac 2.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules
                  # in a big box
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
 optforces 1


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tbase1_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% psp_files = 01h.pspgth
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors =
#%% keywords =
#%% description =
#%%<END TEST_INFO>

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