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12.1 General
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User's Guide for Quantum-ESPRESSO
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11.5 ph.x errors
Contents
12 Frequently Asked Questions (FAQ)
Subsections
12.1 General
12.2 Installation
12.2.0.1 What Fortran compiler do I need to compile Q
UANTUM
ESPRESSO?
12.2.0.2 Why is
configure
saying that I have no fortran compiler?
12.2.0.3 Why is
configure
saying that my fortran compiler doesn't work?
12.2.0.4
configure
doesn't recognize my system, what should I do?
12.2.0.5 Why doesn't
configure
recognize that I have a parallel machine?
12.2.0.6 Compilation fails with
internal error
, what should I do?
12.2.0.7 Compilation fails at linking stage:
symbol ... not found
12.3 Pseudopotentials
12.3.0.1 Can I mix USPP/NCPP/PAW ?
12.3.0.2 Where can I find pseudopotentials for atom X?
12.3.0.3 Where can I find pseudopotentials for rare-earth X?
12.3.0.4 Is there a converter from format XYZ to UPF?
12.4 Input data
12.4.0.1 Where can I find the crystal structure/atomic positions of XYZ?
12.4.0.2 How can I generate a supercell?
12.4.0.3 Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?
12.4.0.4 Where can I find Monkhorst-Pack grids of k-points?
12.5 Parallel execution
12.5.0.1 How do I choose the number of processors/how do I setup my parallel calculation?
12.5.0.2 Why is my parallel job running in such a lousy way?
12.5.0.3 Why is my parallel job crashing when reading input data / doing nothing?
12.5.0.4 The code stops with an
error reading namelist xxxx
12.5.0.5 Why is my parallel job crashing with mysterious errors?
12.6 Frequent errors during execution
12.6.0.1 Why is the code saying
Wrong atomic coordinates
?
12.6.0.2 The code stops with an
error in davcio
12.6.0.3 The code stops with a
wrong charge
error
12.6.0.4 The code stops with a mysterious error in IOTK
12.7 Self Consistency
12.7.0.1 What are the units for quantity XYZ?
12.7.0.2 Self-consistency is slow or does not converge at all
12.7.0.3 What is the difference between total and absolute magnetization?
12.7.0.4 How can I calculate magnetic moments for each atom?
12.7.0.5 What is the order of
Y
lm
components in projected DOS / projection of atomic wavefunctions?
12.7.0.6 Why is the sum of partial Lowdin charges not equal to the total charge?
12.7.0.7 I cannot find the Fermi energy, where is it?
12.7.0.8 What is the reference level for Kohn-Sham energies? Why do I get positive values for Kohn-Sham levels?
12.7.0.9 Why do I get a strange value of the Fermi energy?
12.7.0.10 Why I don't get zero pressure/stress at equilibrium?
12.7.0.11 Why do I get
negative starting charge
?
12.7.0.12 How do I calculate the work function?
12.8 Phonons
12.8.0.1 Is there a simple way to determine the symmetry of a given phonon mode?
12.8.0.2 I am not getting zero acoustic mode frequencies, why?
12.8.0.3 Why do I get negative phonon frequencies?
12.8.0.4 Why do I get a message
no elec. field with metals
?
12.8.0.5 How can I calculate Raman/IR coefficients in metals?
12.8.0.6 How can I calculate the electron-phonon coefficients in insulators?
Paolo Giannozzi 2011-04-06