1# Copyright (C) 2016-2018 Quantum ESPRESSO
2# This program is free software; you can redistribute it and/or
3# modify it under the terms of the GNU General Public License
4# as published by the Free Software Foundation; either version 2
5# of the License. See the file `License' in the root directory
6# of the present distribution.
7
8TEST-SUITE v6.4
9------------------
10
11Type 'make' for the list of possible options. Currently only PW, CP, PH, EPW
12are supported.
13
14'make compare' compare the latest run of tests (SERIAL or PARALLEl) and
15redirect the output to a file called "out.XXX.`date +%Y%m%d_%H%M%S`"
16'XXX' is replaced by the name of the package ('PW', 'CP', 'EPW')
17
18Clean all test files and leave only benchmark reference via 'make clean'
19command
20
21
22
23REFERENCE OUTPUTS
24-----------------
25
26Most reference outputs have been computed using GCC 4.8.5 with the following
27"configure" options:
28
29./configure --enable-openmp --disable-parallel --with-netlib
30
31DFLAGS = -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW
32CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
33F90FLAGS = $(FFLAGS) -x f95-cpp-input -fopenmp
34FFLAGS = -O3 -g -fopenmp
35FFLAGS_NOOPT = -O0 -g
36LD = gfortran
37LDFLAGS = -g -pthread -fopenmp
38
39
40During execution:
41
42OMP_NUM_THREADS = 4
43
44#################################################################################################
45# TEST DESCRIPTIONS and what is tested.
46#################################################################################################
47
48#################################################################################################
49# PWSCF tests
50#################################################################################################
51######################
52# pw_atom : O and Ni #
53######################
54The following features of the code are tested:
55- occupancies from input, also with spin polarization
56- PBE and spin-polarized PBE
57- PBE and s-PBE stress
58- atomic occupations: Ni d8s2 and d9s1
59
60#####################
61# pw_berry : PbTiO3 #
62#####################
63The following features of the code are tested:
64- scf: Q function in real space (tqr=.true.)
65- nscf: Berry phase calculation (with and without empty bands)
66
67##################
68# pw_b3lyp-O : O #
69##################
70The following features of the code are tested:
71- B3LYP hybrid functional (spin polarized), Gamma
72
73##################
74# pw_b3lyp-h2o : H2O #
75##################
76The following features of the code are tested:
77- structural optimization with B3LYP, unpolarized, Gamma
78
79##################################
80# pw_cluster : N and NH4 and H2O #
81##################################
82The following features of the code are tested:
83- Martyna-Tuckermann method for isolated systems
84- Makov-Payne correction for isolated systems
85
86###############
87# pw_dft : Si #
88###############
89The following features of the code are tested:
90- Various flavours of XC (GGA, no hybrid-meta-nonlocal XC)
91
92#########################
93# pw_dipole : CO and Ni #
94#########################
95The following features of the code are tested:
96- dipole field correction
97
98#####################
99# pw_electric : Si #
100#####################
101The following features of the code are tested:
102- finite electric field using Berry's phase approach
103
104#######################
105# pw_eval_infix : Si #
106#######################
107The following features of the code are tested:
108- parser
109
110###################
111# pw_gau-pbe : Si #
112###################
113The following features of the code are tested:
114-GAU-PBE functional
115
116###############
117# pw_hse : Si #
118###############
119The following features of the code are tested:
120- HSE hybrid functional, nq=1
121- HSE hybrid functional, nq=2
122- HSE hybrid functional, nq=4
123
124####################
125# pw_langevin : H2 #
126####################
127The following features of the code are tested:
128- Langevin dynamics, Smart Monte Carlo algorithm
129
130###################
131# pw_lattice : H2 #
132###################
133The following features of the code are tested:
134- all bravais lattices, CELL_PARAMETERS, a b c parameters
135- Gamma and automatic k-points
136
137##################
138# pw_lda+U : FeO #
139##################
140The following features of the code are tested:
141- LDA+U with standard and user-defined occupancies
142- forces and stresses, gamma-only case
143- lda_plus_u_kind=1, collinear and noncollinear
144
145####################
146# pw_lsda : Ni fcc #
147####################
148The following features of the code are tested:
149- LSDA with starting magnetization and free occupancies
150- core corrections
151- davidson and cg diagonalizations
152- simple, TF, local-TF mixing, ndim=4,8
153- constrained occupancies: tot_magnetization, nelup+neldw
154- LSDA stress
155- non-scf calculation
156
157###############
158# pw_md : Si #
159###############
160The following features of the code are tested:
161- verlet algorithm
162- potential extrapolation
163- wavefunction extrapolation
164
165#####################
166# pw_metaGGA : C4H6 #
167#####################
168The following features of the code are tested:
169- meta-GGA
170
171#####################
172# pw_metal : Al fcc #
173#####################
174The following features of the code are tested:
175- occupancies: all smearing schemes, tetrahedra
176- stress in metals
177- non-scf calculation with smearing and tetrahedra
178
179########################
180# pw_noncolin : Fe bcc #
181########################
182The following features of the code are tested:
183- noncollinear magnetization
184- davidson and cg diagonalizations
185- constraints: atomic, atomic direction, total magnetization
186- noncollinear stress
187- non-scf calculation, tetrahedra
188- hybrid functionals (norm-conserving)
189
190##########################
191# pw_paw-atom : O and Cu #
192##########################
193The following features of the code are tested:
194- PAW
195
196#####################
197# pw_paw-bfgs : H2O #
198#####################
199The following features of the code are tested:
200- PAW with bfgs
201
202#######################
203# pw_paw-vcbfgs : H2O #
204#######################
205The following features of the code are tested:
206- PAW with variable-cell bfgs
207
208##################
209# pw_pbeq2d : Cu #
210##################
211The following features of the code are tested:
212- Modified PBE functional PBEQ2D
213
214###############
215# pw_pbe : Si #
216###############
217The following features of the code are tested:
218- BE0 hybrid functional, nq=1
219- BE0 hybrid functional, nq=2
220- BE0 hybrid functional, nq=4
221
222#########################
223# pw_plugin-pw2casino : #
224#########################
225The following features of the code are tested:
226- interface with CASINO
227
228#################
229# pw_relax : CO #
230#################
231The following features of the code are tested:
232- forces
233- bfgs and damped dynamics
234- energies, forces, bfgs with saw-like electric field
235- bfgs with external forces
236
237##################
238# pw_relax2 : Al #
239##################
240The following features of the code are tested:
241- forces in metals
242- bfgs_ndim=3
243
244###################
245# pw_scf : Si fcc #
246###################
247The following features of the code are tested:
248- davidson and cg diagonalizations
249- simple, TF, local-TF mixing, ndim=4,8
250- Gamma, automatic, list of k-points (tpiba, crystal, tpiba_b)
251- disk_io, force_symmorphic, use_all_frac options
252- stress with k-points and at Gamma
253- non-scf calculation
254- old "ncpp" format for pseudopotentials
255
256#########################
257# pw_spinorbit : Pt fcc #
258#########################
259The following features of the code are tested:
260- spin-orbit + noncollinear magnetization
261- spin-orbit stress
262- non-scf calculation, tetrahedra
263
264#######################################
265# pw_uspp : Cu fcc and H2O and Ni fcc #
266#######################################
267The following features of the code are tested:
268- US PP, both single and double grid
269- davidson and cg diagonalizations
270- simple, TF, local-TF mixing, ndim=4,8
271- stress with single and double grid
272- non-scf calculation
273- hybrid functionals (pbe0/hse, gamma/k, real/G-space)
274- old Vanderbilt format for pseudopotentials
275- Fake coulombian (1/r) pseudopotential
276- core corrections
277- stress with core corrections
278- non-scf calculation
279
280####################
281# pw_vc-relax : As #
282####################
283The following features of the code are tested:
284- Variable-cell optimization (both damped dynamics and bfgs) at zero pressure and under an external pressure
285
286#################
287# pw_vc-md : As #
288#################
289The following features of the code are tested:
290- Variable-cell dynamics (Wentzcovitch dynamics) at zero pressure and under an external pressure
291
292##############
293# pw_vdw : C #
294##############
295The following features of the code are tested:
296- Dispersion (van der Waals) interactions with DFT-D2 and DFT-D3 (Grimme)
297- As above, with vdW-DF[1-4] (nonlocal) functionals
298- As above, with vdW-DF-C09 (nonlocal) functionals
299- As above, Tkatchenko-Scheffler
300- XDM dispersion correction.
301
302
303#################################################################################################
304# PH tests
305#################################################################################################
306#######################
307# ph_base : Si, C, Ni #
308#######################
309The following features of the code are tested:
310- Calculation of phonon frequencies for insulators and metals, using USPP and PAW
311
312#################
313# ph_metal : Al #
314#################
315The following features of the code are tested:
316- Calculation of phonon frequencies, phonon DOS, el-ph for a nonmagnetic metals, using NCPP
317
318######################
319# ph_U_metal_us : Fe #
320######################
321The following features of the code are tested:
322- Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using USPP
323
324##########################
325# ph_U_insulator_us : BN #
326##########################
327The following features of the code are tested:
328- Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations,
329 with Hubbard U, using USPP
330
331#######################
332# ph_U_metal_paw : Ni #
333#######################
334The following features of the code are tested:
335- Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using PAW
336
337###########################
338# ph_U_insulator_paw : BN #
339###########################
340The following features of the code are tested:
341- Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations,
342 with Hubbard U, using PAW
343
344#################################################################################################
345# HP tests
346#################################################################################################
347############################
348# hp_insulator_us : LiCoO2 #
349############################
350The following features of the code are tested:
351- Calculation of U for a nonmagnetic insulator, with USPP
352
353#######################################
354# hp_insulator_us_intersiteV : LiCoO2 #
355#######################################
356The following features of the code are tested:
357- Calculation of U and V for a nonmagnetic insulator, with USPP
358
359##############################
360# hp_insulator_us_magn : NiO #
361##############################
362The following features of the code are tested:
363- Calculation of U for an antiferromagnetic insulator, with USPP
364
365##########################
366# hp_insulator_paw : BN #
367##########################
368The following features of the code are tested:
369- Calculation of U for a 2D nonmagnetic insulator, with PAW, with fractional translations
370
371################################
372# hp_insulator_paw_magn : CrI3 #
373###############################
374The following features of the code are tested:
375- Calculation of U for a 2D ferromagnetic insulator, with PAW
376
377#########################
378# hp_metal_us_magn : Ni #
379#########################
380The following features of the code are tested:
381- Calculation of U for a ferromagnetic metal, with USPP
382
383##########################
384# hp_metal_paw_magn : Fe #
385##########################
386The following features of the code are tested:
387- Calculation of U for a ferromagnetic metal, with PAW
388
389#########################################
390# hp_metal_paw_magn_intersiteV : LiNiO2 #
391#########################################
392The following features of the code are tested:
393- Calculation of U and V for a ferromagnetic metal (it is a metal even
394at the DFT+U+V level for the rhombohedral structure), with PAW
395
396#################################################################################################
397# EPW tests
398#################################################################################################
399#############################
400# epw_base: B-doped diamond #
401#############################
402The following features of the code are tested:
403- Correct unfolding from IBZ to full BZ
404- Correct Wannier interpolation
405- Phonon & electron self-energy
406- Eliashberg a2F
407- Homogeneous fine k and q-grid integration
408- Test nesting function
409- Test spectral function
410- Test parallel_k (epw1.in)
411- Test parallel_q (epw2.in)
412- Test restart feature epwread = .true. (epw2.in)
413- Test band_plot (epw3.in)
414- Test iverbosity = 1 (epw4.in)
415- Test phonon spectral function (epw5.in)
416- Test band parallelism, etf_mem 2 (epw6.in)
417- Test restart feature (epw7.in)
418- Test cumulant (epw8.in)
419- Test Wannier function plot (epw11.in)
420
421#################
422# epw_metal: Pb #
423#################
424The following features of the code are tested:
425- Test metals (epw.in)
426- Test crystal ASR (epw2.in)
427
428###############
429# epw_mob: Si #
430###############
431The following features of the code are tested:
432- Test crystal ASR and etf_mem 1 (epw1.in)
433- Test scattering rates and mobility (epw2.in)
434- Test restart option, same input as epw2.in (epw3.in)
435- Test indirect absortpion (epw4.in)
436
437####################
438# epw_mob_ibte: Si #
439####################
440The following features of the code are tested:
441- Test the iterative BTE without using k-point symmetry (epw2.in)
442- Test scissor (epw2.in)
443- Test multiple temperature (epw2.in)
444- Test 2 Fermi level (VBM and CBM) calculation (epw2.in)
445- Test restart feature of IBTE, same input as previous (epw3.in)
446- Test the iterative BTE without k-point symmetry (epw4.in)
447
448Note 1: scf.in, nscf.in, ph.in and epw1.in are given but not tested (too long)
449Note 2: epw2.in and epw3.in should give the same results but
450slightly differs because of convergence and symmetries being not exact
451(two k-points related by symmetry do not yield exactly the same results).
452
453##############
454# epw_pl: Si #
455##############
456The following features of the code are tested:
457- Test plasmon spectral functions (epw1.in)
458
459##################
460# epw_polar: SiC #
461##################
462The following features of the code are tested:
463- Test the polar Wannier interpolation (epw1.in)
464- Test band parallelism with polar (epw2.in)
465- Test screening (epw3.in)
466
467###############
468# epw_soc: Pb #
469###############
470The following features of the code are tested:
471- Test SOC (epw.in)
472- Test crystal ASR with SOC (epw2.in)
473
474###################
475# epw_super: MgB2 #
476###################
477The following features of the code are tested:
478- Test isotropic Eliashberg superconductivity (epw1.in)
479- Test anisotropic Eliashberg superconductivity (epw2.in)
480- Test anisotropic Eliashberg superconductivity restart from interrupted q-point while writing ephmat using 'restart.fmt' (epw3.in)
481- Test anisotropic Eliashberg superconductivity restart by reading ephmat files (after writing ephmat files) (epw4.in)
482
483#################
484# epw_trev: SiC #
485#################
486The following features of the code are tested:
487- Time-reversal symmetry when inversion sym. is not part of the small group of q. (epw.in)
488
489######################
490# epw_trev_uspp: SiC #
491######################
492The following features of the code are tested:
493- Time-reversal symmetry when inversion sym. is not part of the small group of q
494 in calculation using ultrasoft pseudopotentials. (epw.in)
495
496#####################
497# epw_trev_paw: SiC #
498#####################
499The following features of the code are tested:
500- Time-reversal symmetry when inversion sym. is not part of the small group of q
501 in calculation using PAW datasets. (epw.in)
502
503####################
504# not_epw_comp: Si #
505####################
506This test is to compare electron-phonon matrix element produced directly by the phonon code
507and by EPW. It requires modification to the phonon code.
508Note that this folder is NOT tested in the test-suite but is here as it can be useful.
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