mirror of https://gitlab.com/QEF/q-e.git
Added test for GTH pseudopotentials
This commit is contained in:
Paolo Giannozzi
parent
e4abd824bb
commit
10e57e6e64
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@ -112,7 +112,6 @@ SUBROUTINE readxmlfile_vasp(iexch,icorr,igcx,igcc,inlc,ierr)
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USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
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USE wvfct, ONLY : nbnd, nbndx, et, wg
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USE extfield, ONLY : forcefield, tefield, gate, forcegate
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USE cellmd, ONLY : cell_factor, lmovecell
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USE fft_base, ONLY : dfftp
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USE fft_interfaces, ONLY : fwfft
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USE fft_types, ONLY : fft_type_allocate
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@ -0,0 +1,8 @@
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Goedecker pseudopotential for C
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6 4 070301 zatom,zion,pspdat
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10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.33847124 2 -8.80367398 1.33921085 rloc nloc c1 c2
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2 nnonloc
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0.30257575 1 9.62248665 rs ns hs11
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0.29150694 1 0.00000000 rp np hp11
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0.00207319 kp11
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@ -0,0 +1,5 @@
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Goedecker pseudopotential for H
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1 1 070301 zatom,zion,pspdat
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10 11 -1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.20000000 2 -4.17890044 0.72446331 rloc nloc c1 c2
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0 nnonloc
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@ -0,0 +1,8 @@
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Goedecker pseudopotential for O
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8 6 070301 zatom,zion,pspdat
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10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.24455430 2 -16.66721480 2.48731132 rloc nloc c1 c2
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2 nnonloc
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0.22095592 1 18.33745811 rs ns hs11
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0.21133247 1 0.00000000 rp np hp11
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0.00755927 kp11
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@ -10,7 +10,9 @@ tobesaved="HUSPBE.RRKJ3 \
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Au.pz-rrkjus_aewfc.UPF\
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C.UPF C_3.98148.UPF \
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pb_s.UPF \
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Si_r.upf "
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Si_r.upf \
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C-q4.gth O-q6.gth H-q1.gth \
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B-PBE.upf N-PBE.upf Fe.lda-pseudoDojo.UPF Fe.pbe-nc.UPF "
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#
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# REASON:
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# HUSPBE.RRKJ3, O_US.van, H_US.van, Si.bhs, C.UPF : old formats
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@ -18,6 +20,8 @@ tobesaved="HUSPBE.RRKJ3 \
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# Rh.pbe-rrkjus_lb.UPF, Rhs.pbe-rrkjus_lb.UPF : core-hole PPs
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# C_3.98148.UPF : B-C VCA pseudopotential, for slightly B-doped C systems
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# pb_s.UPF Si_r.upf : fully relativistic
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# C-q4.gth O-q6.gth H-q1.gth : GTH format
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# B-PBE.upf N-PBE.upf Fe.lda-pseudoDojo.UPF Fe.pbe-nc.UPF : unknown reasons
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mkdir .save
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mv $tobesaved .save
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@ -7,7 +7,6 @@
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TEST-SUITE v6.4
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----------------
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BEWARE: part of the following text is obsolete
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Type 'make' for the list of possible options. Currently only PW, CP, PH,
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HP, EPW, are supported.
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@ -24,6 +23,8 @@ command
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REFERENCE OUTPUTS
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-----------------
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BEWARE: part of the following text may be obsolete
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Most reference outputs have been computed using GCC 4.8.5 with the following
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"configure" options:
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@ -125,6 +126,7 @@ The following features of the code are tested:
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####################
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# pw_langevin : H2 #
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####################
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NO LONGER TESTED
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The following features of the code are tested:
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- Langevin dynamics, Smart Monte Carlo algorithm
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@ -216,9 +218,9 @@ The following features of the code are tested:
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# pw_pbe : Si #
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###############
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The following features of the code are tested:
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- BE0 hybrid functional, nq=1
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- BE0 hybrid functional, nq=2
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- BE0 hybrid functional, nq=4
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- PBE0 hybrid functional, nq=1
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- PBE0 hybrid functional, nq=2
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- PBE0 hybrid functional, nq=4
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#########################
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# pw_plugin-pw2casino : #
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@ -252,7 +254,7 @@ The following features of the code are tested:
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- disk_io, force_symmorphic, use_all_frac options
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- stress with k-points and at Gamma
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- non-scf calculation
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- old "ncpp" format for pseudopotentials
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- gth and "old ncpp" formats for pseudopotentials
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#########################
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# pw_spinorbit : Pt fcc #
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@ -0,0 +1,384 @@
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Program PWSCF v.7.0 starts on 9Jan2022 at 21:38:56
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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5931 MiB available memory on the printing compute node when the environment starts
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Reading input from gth.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Message from routine set_vdw_corr:
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WARNING: unknown vdw correction (vdw_corr): dft-d2. No vdw correction used.
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2175 2175 545 56299 56299 7049
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.3290 a.u.
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unit-cell volume = 1645.9647 (a.u.)^3
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number of atoms/cell = 28
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number of atomic types = 3
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number of electrons = 92.00
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number of Kohn-Sham states= 46
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.329039 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.999999 0.000000 -0.001183 )
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a(2) = ( 0.000000 1.599049 0.000000 )
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a(3) = ( -0.026738 0.000000 0.934101 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000035 -0.000000 0.028626 )
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b(2) = ( -0.000000 0.625372 -0.000000 )
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b(3) = ( 0.001266 -0.000000 1.070584 )
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PseudoPot. # 1 for C read from file:
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/home/giannozz/q-e-upf/pseudo/C-q4.gth
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MD5 check sum: 68a687534e4a0555d6c6ea3b9683bb81
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Pseudo is Norm-conserving, Zval = 4.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 1073 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for O read from file:
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/home/giannozz/q-e-upf/pseudo/O-q6.gth
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MD5 check sum: 7424766c37289793e2f1b8ed420d94e1
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Pseudo is Norm-conserving, Zval = 6.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 1095 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 3 for H read from file:
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/home/giannozz/q-e-upf/pseudo/H-q1.gth
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MD5 check sum: 060107ab4097541f391efcf28714ebdc
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Pseudo is Norm-conserving, Zval = 1.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 929 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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C 4.00 12.01100 C( 1.00)
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O 6.00 15.99900 O( 1.00)
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H 1.00 1.00800 H( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.9493053 1.3313838 0.8422779 )
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2 H tau( 2) = ( 0.0239485 0.2676599 0.0906531 )
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3 H tau( 3) = ( 0.9626791 1.0672000 0.3752178 )
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4 H tau( 4) = ( 0.0105747 0.5318620 0.5576949 )
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5 H tau( 5) = ( 0.1828064 1.4273608 0.1333543 )
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6 H tau( 6) = ( 0.7904657 0.1717012 0.7995584 )
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7 H tau( 7) = ( 0.1694325 0.9712230 0.6004144 )
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8 H tau( 8) = ( 0.8038212 0.6278390 0.3325166 )
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9 H tau( 9) = ( 0.5338013 1.4142248 0.5535419 )
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10 H tau( 10) = ( 0.4394525 0.1848189 0.3793891 )
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11 H tau( 11) = ( 0.5471751 0.9843407 0.0864818 )
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12 H tau( 12) = ( 0.4260970 0.6147030 0.8464309 )
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13 C tau( 13) = ( 0.0563677 1.4909735 0.9051222 )
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14 C tau( 14) = ( 0.9169043 0.1080702 0.0277905 )
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15 C tau( 15) = ( 0.0697233 0.9075920 0.4380804 )
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16 C tau( 16) = ( 0.9035305 0.6914517 0.4948506 )
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17 C tau( 17) = ( 0.2421380 1.5453654 0.7082833 )
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18 C tau( 18) = ( 0.7311341 0.0536966 0.2246294 )
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19 C tau( 19) = ( 0.2554935 0.8532185 0.2412232 )
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20 C tau( 20) = ( 0.7177603 0.7458435 0.6916895 )
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21 O tau( 21) = ( 0.2340881 0.1297318 0.5752767 )
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22 O tau( 22) = ( 0.7391840 1.4693119 0.3576361 )
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23 O tau( 23) = ( 0.2474619 0.6697900 0.1082349 )
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24 O tau( 24) = ( 0.7258102 0.9292536 0.8246961 )
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25 O tau( 25) = ( 0.4132537 1.3756767 0.6912687 )
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26 O tau( 26) = ( 0.5600001 0.2233670 0.2416440 )
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27 O tau( 27) = ( 0.4266275 1.0228889 0.2242086 )
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28 O tau( 28) = ( 0.5466262 0.5761548 0.7087041 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 28150 G-vectors FFT dimensions: ( 45, 72, 40)
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Estimated max dynamical RAM per process > 38.57 MB
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Initial potential from superposition of free atoms
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Starting wfcs are random
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 9.0
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total cpu time spent up to now is 1.4 secs
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total energy = -293.89464498 Ry
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estimated scf accuracy < 144.41268160 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 12.0
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total cpu time spent up to now is 2.1 secs
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total energy = -327.39786676 Ry
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estimated scf accuracy < 91.55916673 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.0
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total cpu time spent up to now is 2.6 secs
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total energy = -349.01090949 Ry
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estimated scf accuracy < 10.40148253 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 3.0 secs
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total energy = -349.90001457 Ry
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estimated scf accuracy < 1.07329923 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.17E-03, avg # of iterations = 3.0
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total cpu time spent up to now is 3.3 secs
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total energy = -350.15362522 Ry
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estimated scf accuracy < 0.08918031 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.69E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 3.7 secs
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total energy = -350.15914095 Ry
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estimated scf accuracy < 0.02243354 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.44E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 4.0 secs
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total energy = -350.16504559 Ry
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estimated scf accuracy < 0.00349308 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.80E-06, avg # of iterations = 5.0
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total cpu time spent up to now is 4.4 secs
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total energy = -350.16587073 Ry
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estimated scf accuracy < 0.00028546 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.10E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 4.7 secs
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total energy = -350.16590169 Ry
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estimated scf accuracy < 0.00004080 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.43E-08, avg # of iterations = 5.0
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total cpu time spent up to now is 5.1 secs
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total energy = -350.16591608 Ry
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estimated scf accuracy < 0.00001056 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.15E-08, avg # of iterations = 4.0
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total cpu time spent up to now is 5.5 secs
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total energy = -350.16591659 Ry
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estimated scf accuracy < 0.00000365 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.96E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 5.8 secs
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total energy = -350.16591736 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 13 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.60E-11, avg # of iterations = 5.0
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total cpu time spent up to now is 6.3 secs
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total energy = -350.16591741 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 14 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.62E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 6.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3525 PWs) bands (ev):
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-21.4714 -21.3940 -21.0160 -21.0120 -19.1398 -19.0604 -18.7587 -18.7276
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-12.7744 -12.7339 -10.3329 -10.2595 -8.7474 -8.5910 -7.2095 -7.0517
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-6.1586 -6.0716 -5.0154 -4.8844 -4.7659 -4.6247 -4.4956 -4.4537
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-4.2623 -4.2400 -4.1667 -4.1174 -3.0326 -2.9606 -2.1735 -2.0810
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-1.9296 -1.8548 -1.7528 -1.4291 -1.2019 -1.1740 -0.6361 -0.5920
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-0.3014 -0.1609 0.4937 0.5938 0.7303 0.8498
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highest occupied level (ev): 0.8498
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! total energy = -350.16591741 Ry
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estimated scf accuracy < 4.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -205.38556781 Ry
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hartree contribution = 138.49770370 Ry
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xc contribution = -90.70897957 Ry
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ewald contribution = -192.56907373 Ry
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convergence has been achieved in 14 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 3 force = -0.00608073 -0.00964517 -0.00175672
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atom 2 type 3 force = 0.00612203 0.00966777 0.00174694
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atom 3 type 3 force = -0.00607802 0.00958519 -0.00171527
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atom 4 type 3 force = 0.00612786 -0.00969174 0.00176939
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atom 5 type 3 force = 0.00352510 -0.00473428 0.01411167
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||||
atom 6 type 3 force = -0.00350392 0.00471339 -0.01408600
|
||||
atom 7 type 3 force = 0.00349297 0.00470083 0.01405226
|
||||
atom 8 type 3 force = -0.00350929 -0.00472487 -0.01408792
|
||||
atom 9 type 3 force = 0.02529587 0.01611278 -0.03803778
|
||||
atom 10 type 3 force = -0.02521709 -0.01610123 0.03795484
|
||||
atom 11 type 3 force = 0.02527810 -0.01612125 -0.03802795
|
||||
atom 12 type 3 force = -0.02534870 0.01613139 0.03809780
|
||||
atom 13 type 1 force = -0.00848027 -0.01160169 0.01440067
|
||||
atom 14 type 1 force = 0.00841772 0.01165149 -0.01441319
|
||||
atom 15 type 1 force = -0.00837018 0.01176784 0.01434484
|
||||
atom 16 type 1 force = 0.00836873 -0.01161239 -0.01443828
|
||||
atom 17 type 1 force = -0.02222458 -0.00138737 0.02233808
|
||||
atom 18 type 1 force = 0.02216515 0.00115998 -0.02221465
|
||||
atom 19 type 1 force = -0.02218694 0.00131857 0.02241072
|
||||
atom 20 type 1 force = 0.02214536 -0.00147513 -0.02235594
|
||||
atom 21 type 2 force = -0.02308425 0.08899540 -0.05358037
|
||||
atom 22 type 2 force = 0.02308467 -0.08880073 0.05346960
|
||||
atom 23 type 2 force = -0.02313143 -0.08900384 -0.05359203
|
||||
atom 24 type 2 force = 0.02310201 0.08904219 0.05361133
|
||||
atom 25 type 2 force = 0.02707748 -0.09373077 0.04969827
|
||||
atom 26 type 2 force = -0.02709217 0.09370442 -0.04963118
|
||||
atom 27 type 2 force = 0.02703067 0.09376925 0.04972220
|
||||
atom 28 type 2 force = -0.02692617 -0.09369001 -0.04979135
|
||||
|
||||
Total force = 0.331184 Total SCF correction = 0.000146
|
||||
|
||||
|
||||
Computing stress (Cartesian axis) and pressure
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -995.03
|
||||
-0.00701236 -0.00000006 -0.00020599 -1031.55 -0.01 -30.30
|
||||
-0.00000006 -0.00643450 0.00000026 -0.01 -946.55 0.04
|
||||
-0.00020599 0.00000026 -0.00684539 -30.30 0.04 -1006.99
|
||||
|
||||
|
||||
Writing all to output data dir ./pwscf.save/
|
||||
|
||||
init_run : 0.66s CPU 0.68s WALL ( 1 calls)
|
||||
electrons : 5.90s CPU 5.97s WALL ( 1 calls)
|
||||
forces : 0.57s CPU 0.57s WALL ( 1 calls)
|
||||
stress : 0.13s CPU 0.13s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
potinit : 0.56s CPU 0.56s WALL ( 1 calls)
|
||||
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 4.34s CPU 4.39s WALL ( 14 calls)
|
||||
sum_band : 0.54s CPU 0.54s WALL ( 14 calls)
|
||||
v_of_rho : 0.97s CPU 0.99s WALL ( 15 calls)
|
||||
mix_rho : 0.08s CPU 0.08s WALL ( 14 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.05s CPU 0.05s WALL ( 29 calls)
|
||||
init_us_2:cp : 0.05s CPU 0.05s WALL ( 29 calls)
|
||||
regterg : 4.29s CPU 4.34s WALL ( 14 calls)
|
||||
|
||||
Called by *egterg:
|
||||
rdiaghg : 0.15s CPU 0.15s WALL ( 82 calls)
|
||||
h_psi : 3.39s CPU 3.43s WALL ( 83 calls)
|
||||
g_psi : 0.02s CPU 0.02s WALL ( 68 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.15s CPU 0.15s WALL ( 83 calls)
|
||||
vloc_psi : 3.08s CPU 3.12s WALL ( 83 calls)
|
||||
add_vuspsi : 0.13s CPU 0.13s WALL ( 83 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.17s CPU 0.17s WALL ( 88 calls)
|
||||
fft : 0.15s CPU 0.15s WALL ( 126 calls)
|
||||
ffts : 0.02s CPU 0.02s WALL ( 14 calls)
|
||||
fftw : 3.17s CPU 3.20s WALL ( 2738 calls)
|
||||
|
||||
|
||||
PWSCF : 7.28s CPU 7.37s WALL
|
||||
|
||||
|
||||
This run was terminated on: 21:39: 3 9Jan2022
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,62 @@
|
|||
############################################################
|
||||
## Succinic acid molecular crystal from the X23 dataset
|
||||
############################################################
|
||||
&CONTROL
|
||||
calculation='scf'
|
||||
tprnfor = .true.
|
||||
tstress=.true.
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 0
|
||||
nat = 28
|
||||
ntyp = 3
|
||||
ecutwfc = 40
|
||||
vdw_corr='dft-d2'
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0e-8
|
||||
/
|
||||
CELL_PARAMETERS {angstrom}
|
||||
5.4658881 0.0000000 -0.0064642
|
||||
0.0000000 8.7402311 0.0000000
|
||||
-0.1461485 0.0000000 5.1056962
|
||||
ATOMIC_SPECIES
|
||||
C 12.011 C-q4.gth
|
||||
O 15.999 O-q6.gth
|
||||
H 1.008 H-q1.gth
|
||||
# Equivalent to:
|
||||
# C 12.011 C.pbe-hgh.UPF
|
||||
# O 15.999 O.pbe-hgh.UPF
|
||||
# H 1.008 H.pbe-hgh.UPF
|
||||
K_POINTS gamma
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
H 5.18880 7.27720 4.60380
|
||||
H 0.13090 1.46300 0.49550
|
||||
H 5.26190 5.83320 2.05090
|
||||
H 0.05780 2.90710 3.04830
|
||||
H 0.99920 7.80180 0.72890
|
||||
H 4.32060 0.93850 4.37030
|
||||
H 0.92610 5.30860 3.28180
|
||||
H 4.39360 3.43170 1.81750
|
||||
H 2.91770 7.73000 3.02560
|
||||
H 2.40200 1.01020 2.07370
|
||||
H 2.99080 5.38030 0.47270
|
||||
H 2.32900 3.35990 4.62650
|
||||
C 0.30810 8.14950 4.94730
|
||||
C 5.01170 0.59070 0.15190
|
||||
C 0.38110 4.96080 2.39450
|
||||
C 4.93860 3.77940 2.70480
|
||||
C 1.32350 8.44680 3.87140
|
||||
C 3.99630 0.29350 1.22780
|
||||
C 1.39650 4.66360 1.31850
|
||||
C 3.92320 4.07670 3.78070
|
||||
O 1.27950 0.70910 3.14440
|
||||
O 4.04030 8.03110 1.95480
|
||||
O 1.35260 3.66100 0.59160
|
||||
O 3.96720 5.07920 4.50770
|
||||
O 2.25880 7.51930 3.77840
|
||||
O 3.06090 1.22090 1.32080
|
||||
O 2.33190 5.59100 1.22550
|
||||
O 2.98780 3.14920 3.87370
|
||||
Loading…
Reference in New Issue