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8.1 Installation
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User's Guide for Quantum-ESPRESSO
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7.35 'Wrong degeneracy' error
Contents
8 Frequently Asked Questions (FAQ)
Subsections
8.1 Installation
8.1.0.1 ''What Fortran compiler do I need to compile Q-E?''
8.1.0.2 ''Why is
configure
saying that I have no fortran compiler?''
8.1.0.3 ''Why is
configure
saying that my fortran compiler doesn't work?''
8.1.0.4 ''
configure
says 'unsupported architecture', what should I do?''
8.1.0.5 ''Why doesn't
configure
recognize that I have a parallel machine?''
8.1.0.6 ''Compilation fails with "internal error", what should I do?''
8.1.0.7 ''Compilation fails at linking stage: "symbol ... not found"''
8.2 Pseudopotentials
8.2.0.1 ''Can I mix Ultrasoft/Norm-Conserving/PAW pseudopotentials?''
8.2.0.2 ''Where can I find pseudopotentials for atom X?''
8.3 Input data
8.3.0.1 ''Where can I find the crystal structure/atomic positions of XYZ?''
8.3.0.2 ''Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?''
8.3.0.3 ''Where can I find Monkhorst-Pack grids of k-points?''
8.3.0.4 ''How do I perform a calculation with spin-orbit interactions?''
8.3.0.5 ''How can I choose parameters for variable-cell molecular dynamics?''
8.4 Parallel execution
8.4.0.1 ''Why is my parallel job running in such a lousy way?''
8.5 Frequent errors during execution
8.5.0.1 ''Why is the code saying "Wrong atomic coordinates"?''
8.5.0.2 ''The code stops with an "error reading namelist xxxx"''
8.5.0.3 ''The code stops with an "error in davcio"''
8.5.0.4 ''The code stops with a "wrong charge" error''
8.6 Self Consistency
8.6.0.1 ''What are the units for quantity XYZ?''
8.6.0.2 ''Self-consistency is slow or does not converge at all''
8.6.0.3 ''How is the charge density (the potential, etc.) stored? What position in real space corresponds to an array value?''
8.6.0.4 ''What is the difference between total and absolute magnetization?''
8.6.0.5 ''How can I calculate magnetic moments for each atom?''
8.6.0.6 ''What is the order of
Y
lm
components in projected DOS / projection of atomic wavefunctions?''
8.6.0.7 ''Why is the sum of partial Lowdin charges not equal to the total charge?''
8.6.0.8 ''Why do I get a strange value of the Fermi energy?''
8.6.0.9 ''Why I don't get zero pressure/stress at equilibrium?''
8.6.0.10 ''Why do I get "negative starting charge"?''
8.6.0.11 ''How do I calculate the work function?''
8.7 Phonons
8.7.0.1 Is there a simple way to determine the symmetry of a given phonon mode?
8.7.0.2 I am not getting zero acoustic mode frequencies, why?
8.7.0.3 Why do I get negative phonon frequencies?
Paolo Giannozzi 2010-04-08