2018 VASP手册发布：材料科学计算的流行工具

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"2018年10月29日发布的《VASP用户指南》（VASP the GUIDE）是由维也纳大学Hafner研究小组的Georg Kresse、Martijn Marsman和Jürgen Furthmüller共同编写的。该手册详细介绍了名为VASP的计算机模拟软件包，它在材料科学与计算物理领域享有极高的声誉，尤其在电子结构计算和量子力学-分子动力学（QM-D）模拟中被广泛应用，被视为商业软件中的佼佼者。 VASP的核心技术基于密度泛函理论（DFT），采用局域密度近似（LDA）和费米能作为变分量，同时在每一步分子动力学（MD）时间步中精确计算瞬时电子基态。其设计巧妙，利用高效的矩阵对角化方法和Pulay/Broyden电荷密度混合策略，消除了原始Car-Parrinello方法可能存在的问题，这种方法试图同时处理电子和离子运动方程。这些创新技术确保了模拟过程的高效性和稳定性。手册指出，该文档可在<http://cms.mpi.univie.ac.at/vasp/vasp.pdf>获取，特别强调读者应查阅第1章，了解新增的功能和改进。第1章提供了对VASP整体架构、工作原理以及如何设置和执行计算的深入介绍，包括输入文件的编写、计算参数的选择以及处理不同类型系统的策略。对于那些从事材料科学、物理化学或凝聚态物理研究的科学家和工程师来说，这本手册是一份宝贵的参考资料，它不仅阐述了基础概念，还提供了实践经验，帮助用户充分利用VASP的强大功能进行高质量的研究工作。通过深入理解并掌握VASP，研究人员能够更好地探索新材料的性质，预测化学反应，优化设计和理解复杂的物理过程。"

2 VASP AN INTRODUCTION 15

8. Increase the plane wave cutoff by 30% with respect to the standard value in the

INCAR

ﬁle (

ENMAX=550

). Now the basis

set is almost converged, and more accurate results for the lattice constant can be obtained. Try this for carbon, and

increase the accuracy of the electronic ground-state calculation by setting

EDIFF = 1E-7 ! very high accuracy required 10ˆ-7 eV

in the INCAR ﬁle. Start from the

CONTCAR

ﬁle of the last calculation (i.e. copy

CONTCAR

POSCAR

9. The Pulay error is independent of the structure, so it can be evaluated once and for ever using ﬁrst a large basis-set and

than a small one. Start at the equilibrium structure, with a high cutoff (

ENCUT=550

). The stress tensor should be zero.

Then use the default cutoff. The stress is now -43 kBar. This yields an estimation of the possible errors caused by the

basis set incompleteness. (You might correct the relaxation by setting

PSTRESS = -43 ! Pulay stress = -43 kB

in the INCAR ﬁle, but it is usually preferable to increase

ENCUT

Hopefully this small example has given you an idea how VASP works. More details tutorials can be found in the minutes of

the VASP workshop (we strongly urge all newbies to run through those tutorials, step by step, takes maybe a couple of days,

but should pay off).

http://cms.mpi.univie.ac.at/vasp-workshop/slides/documentation.htm

3 THE INSTALLATION OF VASP 16

3 The installation of VASP

3.1 How to obtain the VASP package

VASP is not public-domain or share-ware, and will be distributed only after a license contract has been signed. Enquiries

must be send to Doris Vogtenhuber (

Doris.Vogtenhuber@univie.ac.at

). The enquiry should contain a short description

of the short term research aims (less than half a page).

3.2 Installation of VASP

To install VASP, basic UNIX knowledge is required. The user should be acquainted with the tar, gzip, and ideally with the

make command of the UNIX environment.

VASP requires that the BLAS package is installed on the computer. This package can be retrieved from many public

domain servers, for instance

http://math-atlas.sourceforge.net

, but if possible one should use an optimised BLAS

package from the machine supplier (see section. 3.7).

• 1. Download Retrieve the source code and the pseudopotential databases from the download portal located at:

www.vasp.at

To install VASP, create a directory for VASP to reside in. We recommend to use the directory

˜/VASP/src

Retrieve the ﬁles from the Download Area of your account on the download portal: The source code of vasp.X and vasp.X.lib

are stored under

src

and

lib

of the respective VASP-releases VASP46 (and VASP5)

vasp.X.tar.gz

vasp.X.lib.tar.gz

The Pseudopotentials are stored under

Potentials

in the sub-folders

LDA

PBE

and

PW91

: The ﬁles

potUSPP XC type.tar.gz

contain ultrasoft pseudopotentials for the respective exchange-correlation type

XC type

LDA, PW91 and PBE, the ﬁles

potpaw XC type.tar.gz

contain the projector-augmented-wave (PAW) pseudopo-

tentials of

XC type

. These ﬁles should be untared in separated directories (one for each

XC type

of the USPP and the PAW

pseudopotentials), e.g. using the commands

cd ˜/VASP

mkdir potUSPP_LDA

mkdir potUSPP_PW91

mkdir potPAW_LDA

mkdir potPAW.52_LDA

mkdir potPAW_PBE

mkdir potPAW.52_PBE

mkdir potPAW_PW91

copy the .tar.gz ﬁle of the pseudopotentials in the corresponding directory and unfold the .tar.gz ﬁle by

tar -zxvf potXX.tar.gz

About 80 directories, all containing a ﬁle

POTCAR.Z

, are generated. The elements for which the potential ﬁle was generated

can be recognised by the name of the directory (e.g. Al, Si, Fe, etc). For more detail, we refer to section 10.

• 2. Installation of VASP: After the ﬁles

vasp.X.tar.gz

and

vasp.X.lib.tar.gz

have been retrieved from the download

portal, the installation proceeds along the following lines:

First, uncompress the

*.gz

ﬁles using

gunzip

Then untar the

vasp.*.tar

ﬁles using e.g.:

3 THE INSTALLATION OF VASP 17

tar -xvf vasp.X.tar

tar -xvf vasp.X.lib.tar

Two directories are created for each code release X:

vasp.X.lib/

vasp.X.X/

Go to the

vasp.X.lib

directory, and copy the appropriate

makefile.machine

Makefile

cd vasp.4.lib

cp makefile.machine Makefile

You might choose

makefile.machine

from the list of provided makeﬁles:

makefile.cray makefile.dec makefile.hp makefile.linux_abs

makefile.linux_alpha makefile.linux_ifc_P4 makefile.linux_ifc_ath makefile.linux_pg

makefile.nec makefile.rs6000 makefile.sgi makefile.sp2

makefile.sun makefile.t3d makefile.t3e makefile.vpp

cray CRAY C90, J90, T90 (++)

dec DEC ALPHA, True 64 Unix (++)

hp HP PA (0)

linux_abs Linux, Absoft compiler (0)

linux_alpha Linux, Alpha processors fort compiler (++)

linux_ifc_P4 Linux, Intel fortran compiler (ifc), P4 optimisation (++)

linux_ifc_P4 Linux, Intel fortran compiler (ifc), Athlon optimisation (++)

linux_pg Linux, Portland group compiler (++)

nec NEC vector computer (+)

rs6000 IBM AIX, xlf90 compiler (++)

sgi SGI, Origin 200/ 2000/ 3000, Power Challenge, O2 etc. (+)

sp2 IBM SP2, possibly also usefull for RS6000 (++)

sun SUN, Ultrasparc (-)

t3d Cray/SGI T3D (+)

t3e Cray/SGI T3E (+)

vpp fujitsu VPP, VPX (0)

The value in brackets indicates whether is likely that VASP will compile and execute without problems: ++ no problems; +

usually no problems; 0 presently unknown; - unlikely. Type

make

The compilation should ﬁnish without errors, although warnings are possible. Go to the

vasp.X.x

directory. Copy the appro-

priated

makefile.machine

Makefile

. Now check the ﬁrst 10-20 lines in the

Makefile

for additional hints. It is absolutely

required to follow these guidelines, since the executable might not work properly otherwise. If the

Makefile

suggests that

certain routines must be compiled with a lower optimisation, you can usually do this by inserting lines at the end of the

makeﬁle. For instance

radial.o : radial.F

$(CPP)

$(F77) $(FFLAGS) -O1 $(INCS) -c $*$(SUFFIX)

Finally, type

make

again. It should be possible to ﬁnish again without errors (although numerous warnings are possible). If problems are encoun-

tered during the compilation, please make ﬁrst shure that you have f ollowed exactly the guidelines in the

Makefile

. If you

have done so, generate a bug report by typing the following commands (bash or ksh):

3 THE INSTALLATION OF VASP 18

make clean

make >bugreport 2>&1

If you use the csh or tcsh, type:

make clean

make >& bugreport

Send, us the ﬁles

Makefile

bugreport

, the exact operating system version, and t he exact compiler version (see Sec. 3.6).

Presently, we can solve problems only for the following platforms, since we do not have access to other operating systems:

makefile.dec makefile.linux_alpha makefile.linux_ifc_P4 makefile.linux_ifc_ath

makefile.linux_pg makefile.rs6000 makefile.sp2

Bug reports for the sun platform are rather useless. We know that vasp fails to work reliably on Sun machines, but this is

related to an utterly bad Fortran 90 compiler. Any suggestions how to solve this problem are appriciated.

Mind: The VASP makeﬁles assume that optimised BLAS packages are installed on the machine. The following BLAS li-

braries are linked in, if the standard makeﬁles are used:

libessl.a IBM RS6000, SP2, SP3 and SP4

libcxml.a True 64 Unix, and Alpha Linux

libblas.a SGI

libveclib.a HP

libsci.a CRAY C90

libmkl_p4 Intel P4, mkl performance library

Usually these packages are speﬁcied in the line starting with

BLAS=

or in the line starting with

LIB=

If you do not have access to these optimized BLAS libraries, you can download the ATLAS based BLAS from

http://math-atlas.sourceforge.net

. In this case (and for most linux makeﬁles), the

BLAS

line in the

Makefile

must

be costumized manually. Additional BLAS related hints are discussed in section 3.7 and in some of the makeﬁles.

Next step: Create a work directory, copy the bench*.tar.gz ﬁles to this directory and untar the benchmark.tar ﬁle.

gunzip <benchmark.tar.gz | tar -xvf -

Then type

directory_where_VASP_resides/vasp

One should get the following results prompted to the screen (VASP.4.5 and newer versions):

VASP.4.4.4 24.Feb 2000

POSCAR found : 1 types and 8 ions

WARNING: mass on POTCAR and INCAR are incompatible

typ 1 Mass 63.5500000000000 63.5460000000000

-----------------------------------------------------------------------------

| |

| W W AA RRRRR N N II N N GGGG !!! |

| W W A A R R NN N II NN N G G !!! |

| W W A A R R N N N II N N N G !!! |

| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |

| WW WW A A R R N NN II N NN G G |

3 THE INSTALLATION OF VASP 19

| W W A A R R N N II N N GGGG !!! |

| |

| VASP found 21 degrees of freedom |

| the temperature will equal 2*E(kin)/ (degrees of freedom) |

| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |

| The new definition is more consistent |

| |

-----------------------------------------------------------------------------

file io ok, starting setup

WARNING: wrap around errors must be expected

prediction of wavefunctions initialized

entering main loop

N E dE d eps ncg rms rms(c)

CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04 96 0.914E+02

CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.142E+02

CG : 3 -0.90288324E+04 -0.14738E+02 -0.49449E+01 112 0.293E+01 0.175E+01

CG : 4 -0.90228639E+04 0.59686E+01 -0.28031E+01 100 0.264E+01 0.373E+00

CG : 5 -0.90228253E+04 0.38602E-01 -0.64323E-01 100 0.337E+00 0.141E+00

CG : 6 -0.90227973E+04 0.28000E-01 -0.90047E-02 99 0.131E+00 0.643E-01

CG : 7 -0.90227865E+04 0.10730E-01 -0.31225E-02 98 0.677E-01 0.180E-01

CG : 8 -0.90227861E+04 0.43257E-03 -0.13932E-03 98 0.169E-01 0.800E-02

CG : 9 -0.90227859E+04 0.23479E-03 -0.47878E-04 62 0.814E-02 0.362E-02

CG : 10 -0.90227858E+04 0.41776E-04 -0.10154E-04 51 0.514E-02

1 T= 2080. E= -.90209042E+04 F= -.90227859E+04 E0= -.90220337E+04

EK= 0.18817E+01 SP= 0.00E+00 SK= 0.57E-05

bond charge predicted

N E dE d eps ncg rms rms(c)

CG : 1 -0.90226970E+04 -0.90227E+04 -0.32511E+00 96 0.935E+00

CG : 2 -0.90226997E+04 -0.27335E-02 -0.26667E-02 109 0.957E-01

CG : 3 -0.90226998E+04 -0.23857E-04 -0.23704E-04 57 0.741E-02 0.455E-01

CG : 4 -0.90226994E+04 0.34907E-03 -0.15696E-03 97 0.150E-01 0.121E-01

CG : 5 -0.90226992E+04 0.22898E-03 -0.54745E-04 75 0.915E-02 0.327E-02

CG : 6 -0.90226992E+04 0.13733E-04 -0.50646E-05 49 0.395E-02

2 T= 1984. E= -.90209039E+04 F= -.90226992E+04 E0= -.90219455E+04

EK= 0.17948E+01 SP= 0.42E-03 SK= 0.37E-04

The full output can be found in the ﬁle OSZICAR.ref 4.4.3.

If the output is correct, you might move to

bench.Hg.tar

(this is a small benchmark indicating the performance of the

machine).

gunzip <bench.Hg.tar.gz | tar -xvf -

directory_where_VASP_resides/vasp # this command will take 4-60 minutes

grep LOOP+ OUTCAR

The benchmark requires 50 MBytes, and takes between 4-60 minutes. It is best if the machine is idle, but generally results are

also useful if this is not the case. Mind that the last Typical values for LOOP+ are shown indicated in Section 3.8. The output

produced by this run can be found in the OSZICAR.ref ﬁle (version VASP.4.4.3) in the tar ﬁle.

3.3 Compiling and maintaining VASP

There are two directories in which VASP resides.

vasp.4.lib

holds ﬁles which change rarely, but might require considerable

changes for supporting new machines.

vasp.4.x

contains the VASP code, and changes with every update.

There are also several utility and maintenance programs that can be found in the

vasp.4.x

directory for instance the

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