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cj2lang银虫 (初入文坛)
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[求助]
USPEX能结合Quantum-Espresso进行晶体结构预测吗？
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在结合USPEX与Quantum-Espresso进行计算时，总是出现问题：如在CalcFold1中的CRASH文件中会出现error# reading namelist control这样的错误。 而使用相同的输入内容时，单独使用QE进行计算，却没有问题。另外，在results1文件夹中的OUTPUT文件中出现 Too many structures have errors or failed the constraints after optimization. Please check the input files. The calculation has to stop. Possible reasons: badly tuned optimization parameters or unreasonable contraints. 请问怎么解决呢？ 我把我的INPUT文件和Specific文件夹的内容贴上来： （一）INPUT文件如下： PARAMETERS EVOLUTIONARY ALGORITHM *************************************** *************************************** * TYPE OF RUN AND SYSTEM * *************************************** *************************************** USPEX : calculationMethod 300 : calculationType 1 : optType % symmetries 2-230 % endSymmetries % atomType Pd Te % EndAtomType % numSpecies 2 2 % EndNumSpecies *************************************** * POPULATION * *************************************** 10 : populationSize 10 : initialPopSize 100 : numGenerations 4 : stopCrit *************************************** * VARIATION OPERATORS * *************************************** 0.5 : fracGene 0.2 : fracRand 0.1 : fracAtomsMut 0.1 : fracLatMut 0.1 : fracPerm *************************************** * CONSTRAINTS * *************************************** % IonDistances 1.67 1.66 1.66 1.66 % EndDistances % Latticevalues 4.5 4.5 5.6 90 90 120 % Endvalues *************************************** * DETAILS OF ABINITIO CALCULATION * *************************************** % abinitioCode 8 % ENDabinit % commandExecutable mpirun -np 8 pw.x <qe.in> output % EndExecutable 0 : pickUpYN 0 : pickUpGen 0 : pickUpFolder （二）QE输入文件如下： &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/jack/QE5.1.2/espresso-5.1.2/tempdir/' , pseudo_dir = '/home/jack/QE5.1.2/espresso-5.1.2/pseudo/' , prefix = 'pdte' , / &SYSTEM ibrav = 0, nat = 4, ntyp = 2, ecutwfc = 40 , ecutrho = 400 , nosym = .true. , occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , / &ELECTRONS mixing_mode = 'plain' , mixing_beta = 0.5 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , press_conv_thr = 0.2 , / ATOMIC_SPECIES Pd 106.40000 Pd.pbe-n-rrkjus_psl.0.2.2.UPF Te 127.60000 Te.pbe-dn-rrkjus_psl.0.2.2.UPF （三）OUTPUT文件如下： *------------------------------------------------------------------------------* | | | _| _| _|_|_| _|_|_| _|_|_|_| _| _| | | _| _| _| _| _| _| _| _| | | _| _| _|_| _|_|_| _|_|_| _| | | _| _| _| _| _| _| _| | | _|_| _|_|_| _| _|_|_|_| _| _| | | | | Version 9.4.2 (21/03/2015) | | | | Evolutionary Algorithm Code for Structure Prediction | | more info at http://uspex.stonybrook.edu | | | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Please cite the following suggested papers | | when you publish the results obtained from USPEX: | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Oganov A.R., Glass C.W. (2006). Crystal structure prediction | | using evolutionary algorithms: principles and applications. | | J. Chem. Phys. 124, 244704 | | | | Oganov A.R., Stokes H., Valle M. (2011) | | How evolutionary crystal structure prediction works - and why. | | Acc. Chem. Res. 44, 227-237 | | | | Lyakhov A.O., Oganov A.R., Stokes H., Zhu Q. (2013) | | New developments in evolutionary structure prediction algorithm USPEX. | | Comp. Phys. Comm., 184, 1172-1182 | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | 06-Apr-2015 10:11:16 | *------------------------------------------------------------------------------* Job Starts at 06-Apr-2015 10:11:18 -------------------------------------------------------------------------------- ------------------------- Block for system description ------------------------- -------------------------------------------------------------------------------- Dimensionality : 3 Molecular : 0 (1:Yes, 0,No) Variable Composition : 0 (1:Yes, 0,No) -------------------------------------------------------------------------------- ------------------------- Block for atomic description ------------------------- -------------------------------------------------------------------------------- There are 2 types of atoms in the system: Pd Te Minimum distances: Pd: 1.67 1.66 Minimum distances: Te: 1.66 1.66 Good Bonds: Pd: 0.30 0.24 Good Bonds: Te: 0.24 0.20 valences : 4.00 2.00 The investigated system is: Pd_ 2 Te_ 2 -------------------------------------------------------------------------------- ----------------------- Block for evolutionary algorithm ----------------------- -------------------------------------------------------------------------------- Number of Generations : 100 Initial Population Size : 10 General Population Size : 10 -------------------------------------------------------------------------------- ---------------------------- AB INITIO CALCULATIONS ---------------------------- -------------------------------------------------------------------------------- * External Pressure is : 0.0000 GPa* * This is a fixed lattice calculation 4.500 0.000 0.000 -2.250 3.897 0.000 0.000 0.000 5.600 * There are 1 local relaxation steps for each individual structure * Step Abinitio Code Execute Command K-resolution 1 PWSCF mpirun -np 8 pw.x <qe.in> output 0.200 The calculations are performed in nonParallel mode on the local machine 1 parallel calculations are performed simutaneously ID Origin Composition Enthalpy(eV) Volume(A^3) KPOINTS SYMMETRY -------------------------------------------------------------------------------- -------------------------- Local optimization finished ------------------------- -------------------------------------------------------------------------------- ---------------------------- SUMMARY of Generation 1 --------------------------- Too many structures have errors or failed the constraints after optimization. Please check the input files. The calculation has to stop. Possible reasons: badly tuned optimization parameters or unreasonable contraints. |
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2015-04-06 21:29:31, 5.34 M
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